Weitao Yang
Philip Handler Distinguished Professor of Chemistry
Prof. Yang, the Philip Handler Professor of Chemistry, is developing methods for quantum mechanical calculations of large systems and carrying out quantum mechanical simulations of biological systems and nanostructures. His group has developed the linear scaling methods for electronic structure calculations and more recently the QM/MM methods for simulations of chemical
reactions in enzymes.
Current Appointments & Affiliations
- Philip Handler Distinguished Professor of Chemistry, Chemistry, Trinity College of Arts & Sciences 2003
- Professor of Chemistry, Chemistry, Trinity College of Arts & Sciences 1999
- Faculty Network Member of The Energy Initiative, Nicholas Institute-Energy Initiative, Initiatives 2012
Contact Information
- 5310 French Family Science Center, Durham, NC 27708
- Box 90346, Durham, NC 27708-0346
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weitao.yang@duke.edu
(919) 660-1562
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Yang Research Group
- Background
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Education, Training, & Certifications
- Ph.D., University of North Carolina - Chapel Hill 1986
- B.S., Peking University (China) 1982
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Previous Appointments & Affiliations
- Professor in the Department of Physics, Physics, Trinity College of Arts & Sciences 2012 - 2021
- Associate Professor with Tenure, Chemistry, Trinity College of Arts & Sciences 1995 - 1999
- Assistant Professor, Chemistry, Trinity College of Arts & Sciences 1989 - 1995
- Recognition
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In the News
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APR 28, 2017 -
FEB 23, 2017 -
MAY 18, 2015 -
MAY 18, 2015 Duke Today
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Awards & Honors
- ACS Award for Computers in Chemical and Pharmaceutical Research. American Chemical Society. 2012
- AAAS Fellow. American Association for the Advancement of Science. 2003
- Fellow. American Physical Society. 2003
- Highly Cited Researcher. Thomson Reuters. 2001
- Medal of the International Academy of Quantum Molecular Sciences. International Academy of Quantum Molecular Sciences. 1997
- Sloan Research Fellowship-Chemistry. Alfred P. Sloan Foundation. 1993
- Research
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Selected Grants
- Computer Simulations of Enzymes awarded by National Institutes of Health 2000 - 2023
- Development and Applications of Density Functional Methods for Large Systems awarded by National Science Foundation 2022 - 2023
- EAGER: Exploring the Quantum-Mechanical Basis of Odorant Detection by Olfactory Receptors awarded by National Science Foundation 2021 - 2023
- Development and Applications of Density Functional Methods for Large Systems awarded by National Science Foundation 2019 - 2023
- Molecular Mechanisms of Spontaneous and Hsp70-assisted Renaturation of Misfolded Proteins awarded by National Science Foundation 2018 - 2022
- Bioinformatics and Computational Biology Training Program awarded by National Institutes of Health 2005 - 2021
- Center for Complex Materials from First Principles (CCM) awarded by Temple University 2018 - 2020
- Localized Orbital Scaling Correction for Periodic Systems - Phase II awarded by Molecular Sciences Software Institute 2018 - 2019
- Vectorial Folding of Large, Multidomain Proteins awarded by National Science Foundation 2015 - 2018
- Center for the Computational Design of Functional Layered Materials awarded by Temple University 2014 - 2018
- Development and Applications of Density Functional Methods for Large Systems awarded by National Science Foundation 2006 - 2018
- Theory Assisted Library and Inverse Design for Materials Optimization awarded by Samsung Electronics Co., Ltd. 2013 - 2016
- Structural Biology and Biophysics Training Program awarded by National Institutes of Health 1994 - 2015
- Vectorial Folding of Protiens and Nascent Polypeptide Chains by AFM and Computer Simulations awarded by National Science Foundation 2011 - 2014
- Theory and Design of Molecular Electronics for Sensor Applications awarded by Office of Naval Research 2009 - 2014
- Conformations of Polysaccharides and Nucleic Acids by Single Molecule Force Spectroscopy awarded by National Science Foundation 2007 - 2011
- Coherence and Correlations in Electronic Nanostructures awarded by National Science Foundation 2005 - 2009
- Development and Applications of Density Functional Methods for Large Systems awarded by National Science Foundation 2003 - 2007
- Coherence and Correlation in Electronic Nanostructures awarded by National Science Foundation 2001 - 2006
- Individual National Research Service Award (Postdoctoral Fellowship) awarded by National Institutes of Health 2001 - 2002
- Development and Applications of Density Functional Methods for Large Systems awarded by National Science Foundation 1998 - 2002
- Symposium on Density Functional Theory and Applications awarded by National Science Foundation 1997 - 1998
- The Divide and Conquer Density Functional Approach for Large Molecules and for Molecules on Surface awarded by National Science Foundation 1995 - 1998
- The Divide and Conquer Density Functional Approach for Large Molecules and for Molecules on Surfaces awarded by National Science Foundation 1995 - 1997
- The Divide-and-Conquer Density Functional Approach for Large Molecules and for Molecules on Surfaces awarded by National Science Foundation 1995 - 1997
- Quantum Molecular Modeling with Massively Parallel Computers: A Divide-and-Conquer Approach awarded by Environmental Protection Agency 1993 - 1996
- Applying Density-Functional Theory to Large Molecules: Theoretical and Computational Development awarded by National Science Foundation 1991 - 1993
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External Relationships
- Ten63 Therapeutics (previsouely called Gavilan Biodesign, Inc. )
- Publications & Artistic Works
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Selected Publications
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Academic Articles
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Apostolidou, Dimitra, Pan Zhang, Weitao Yang, and Piotr E. Marszalek. “Mechanical Unfolding and Refolding of NanoLuc via Single-Molecule Force Spectroscopy and Computer Simulations.” Biomacromolecules 23, no. 12 (December 2022): 5164–78. https://doi.org/10.1021/acs.biomac.2c00997.Full Text
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Li, Jiachen, Ye Jin, Patrick Rinke, Weitao Yang, and Dorothea Golze. “Benchmark of GW Methods for Core-Level Binding Energies.” Journal of Chemical Theory and Computation 18, no. 12 (December 2022): 7570–85. https://doi.org/10.1021/acs.jctc.2c00617.Full Text
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Teale, Andrew M., Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, et al. “DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.” Physical Chemistry Chemical Physics : Pccp 24, no. 47 (December 2022): 28700–781. https://doi.org/10.1039/d2cp02827a.Full Text
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Li, Jiachen, Dorothea Golze, and Weitao Yang. “Combining Renormalized Singles GW Methods with the Bethe-Salpeter Equation for Accurate Neutral Excitation Energies.” Journal of Chemical Theory and Computation 18, no. 11 (November 2022): 6637–45. https://doi.org/10.1021/acs.jctc.2c00686.Full Text
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Li, Jiachen, and Weitao Yang. “Renormalized Singles with Correlation in GW Green's Function Theory for Accurate Quasiparticle Energies.” The Journal of Physical Chemistry Letters 13, no. 40 (October 2022): 9372–80. https://doi.org/10.1021/acs.jpclett.2c02051.Full Text
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Mahler, A., J. Williams, N. Q. Su, and W. Yang. “Localized orbital scaling correction for periodic systems.” Physical Review B 106, no. 3 (July 15, 2022). https://doi.org/10.1103/PhysRevB.106.035147.Full Text
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Yu, Jincheng, Neil Qiang Su, and Weitao Yang. “Describing Chemical Reactivity with Frontier Molecular Orbitalets.” Jacs Au 2, no. 6 (June 2022): 1383–94. https://doi.org/10.1021/jacsau.2c00085.Full Text
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Peng, Liang, Daoling Peng, Feng Long Gu, and Weitao Yang. “Regularized Localized Molecular Orbitals in a Divide-and-Conquer Approach for Linear Scaling Calculations.” Journal of Chemical Theory and Computation 18, no. 5 (May 2022): 2975–82. https://doi.org/10.1021/acs.jctc.2c00142.Full Text
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Yeh, Shu-Hao, Weitao Yang, and Chao-Ping Hsu. “Reformulation of thermally assisted-occupation density functional theory in the Kohn-Sham framework.” The Journal of Chemical Physics 156, no. 17 (May 2022): 174108. https://doi.org/10.1063/5.0087012.Full Text
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Li, Jiachen, Ye Jin, Neil Qiang Su, and Weitao Yang. “Combining localized orbital scaling correction and Bethe-Salpeter equation for accurate excitation energies.” The Journal of Chemical Physics 156, no. 15 (April 2022): 154101. https://doi.org/10.1063/5.0087498.Full Text
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Mei, Yuncai, Jincheng Yu, Zehua Chen, Neil Qiang Su, and Weitao Yang. “LibSC: Library for Scaling Correction Methods in Density Functional Theory.” Journal of Chemical Theory and Computation 18, no. 2 (February 2022): 840–50. https://doi.org/10.1021/acs.jctc.1c01058.Full Text
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Li, Jiachen, Zehua Chen, and Weitao Yang. “Multireference Density Functional Theory for Describing Ground and Excited States with Renormalized Singles.” The Journal of Physical Chemistry Letters 13, no. 3 (January 2022): 894–903. https://doi.org/10.1021/acs.jpclett.1c03913.Full Text
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Lin, Shichen, Daoling Peng, Weitao Yang, Feng Long Gu, and Zhenggang Lan. “Theoretical studies on triplet-state driven dissociation of formaldehyde by quasi-classical molecular dynamics simulation on machine-learning potential energy surface.” The Journal of Chemical Physics 155, no. 21 (December 2021): 214105. https://doi.org/10.1063/5.0067176.Full Text
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Pang, Haoran, Lindsey M. Walker, Alexey Silakov, Pan Zhang, Weitao Yang, Sean J. Elliott, and Kenichi Yokoyama. “Mechanism of Reduction of an Aminyl Radical Intermediate in the Radical SAM GTP 3',8-Cyclase MoaA.” J Am Chem Soc 143, no. 34 (September 1, 2021): 13835–44. https://doi.org/10.1021/jacs.1c06268.Full Text Link to Item
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Mei, Yuncai, Zehua Chen, and Weitao Yang. “Exact Second-Order Corrections and Accurate Quasiparticle Energy Calculations in Density Functional Theory.” The Journal of Physical Chemistry Letters 12, no. 30 (August 2021): 7236–44. https://doi.org/10.1021/acs.jpclett.1c01962.Full Text
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Li, Jiachen, Zehua Chen, and Weitao Yang. “Renormalized Singles Green's Function in the T-Matrix Approximation for Accurate Quasiparticle Energy Calculation.” The Journal of Physical Chemistry Letters 12, no. 26 (July 2021): 6203–10. https://doi.org/10.1021/acs.jpclett.1c01723.Full Text
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Mei, Yuncai, Nathan Yang, and Weitao Yang. “Describing polymer polarizability with localized orbital scaling correction in density functional theory.” The Journal of Chemical Physics 154, no. 5 (February 2021): 054302. https://doi.org/10.1063/5.0035883.Full Text
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Jin, Ye, Neil Qiang Su, Zehua Chen, and Weitao Yang. “Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory.” Faraday Discussions 224, no. 0 (December 2020): 9–26. https://doi.org/10.1039/d0fd00102c.Full Text
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Mei, Yuncai, Zehua Chen, and Weitao Yang. “Self-Consistent Calculation of the Localized Orbital Scaling Correction for Correct Electron Densities and Energy-Level Alignments in Density Functional Theory.” The Journal of Physical Chemistry Letters 11, no. 23 (December 2020): 10269–77. https://doi.org/10.1021/acs.jpclett.0c03133.Full Text
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Zhang, Pan, David Wang, Weitao Yang, and Piotr E. Marszalek. “Piecewise All-Atom SMD Simulations Reveal Key Secondary Structures in Luciferase Unfolding Pathway.” Biophysical Journal 119, no. 11 (December 2020): 2251–61. https://doi.org/10.1016/j.bpj.2020.10.023.Full Text
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Fu, Wenxin, Todd M. Alam, Jiachen Li, Jacqueline Bustamante, Thanh Lien, Ralph W. Adams, Simon J. Teat, et al. “Arene Substitution Design for Controlled Conformational Changes of Dibenzocycloocta-1,5-dienes.” Journal of the American Chemical Society 142, no. 39 (September 2020): 16651–60. https://doi.org/10.1021/jacs.0c06579.Full Text
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Pang, Haoran, Edward A. Lilla, Pan Zhang, Du Zhang, Thomas P. Shields, Lincoln G. Scott, Weitao Yang, and Kenichi Yokoyama. “Mechanism of Rate Acceleration of Radical C-C Bond Formation Reaction by a Radical SAM GTP 3',8-Cyclase.” J Am Chem Soc 142, no. 20 (May 20, 2020): 9314–26. https://doi.org/10.1021/jacs.0c01200.Full Text Link to Item
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Yao, Yongqi, Qifu Lin, Wen Yang, Weitao Yang, Fenglong Gu, Wei Guo, and Dingqiao Yang. “Cobalt(II)-Catalyzed [4+2] Annulation of Picolinamides with Alkynes via C-H Bond Activation.” Chemistry (Weinheim an Der Bergstrasse, Germany) 26, no. 25 (May 2020): 5607–10. https://doi.org/10.1002/chem.202000411.Full Text
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Jin, Ye, Xuyan Ru, Neil Qiang Su, Yuncai Mei, David N. Beratan, Peng Zhang, and Weitao Yang. “Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections.” The Journal of Physical Chemistry. B 124, no. 16 (April 2020): 3428–35. https://doi.org/10.1021/acs.jpcb.0c03112.Full Text
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Li, Guoqing, Zehua Chen, Yifan Li, Du Zhang, Weitao Yang, Yuanyue Liu, and Linyou Cao. “Engineering Substrate Interaction To Improve Hydrogen Evolution Catalysis of Monolayer MoS2 Films beyond Pt.” Acs Nano 14, no. 2 (February 2020): 1707–14. https://doi.org/10.1021/acsnano.9b07324.Full Text
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Su, Neil Qiang, Aaron Mahler, and Weitao Yang. “Preserving Symmetry and Degeneracy in the Localized Orbital Scaling Correction Approach.” The Journal of Physical Chemistry Letters 11, no. 4 (February 2020): 1528–35. https://doi.org/10.1021/acs.jpclett.9b03888.Full Text
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Yang, Xiaolong, Xiao Zheng, and Weitao Yang. “Density Functional Prediction of Quasiparticle, Excitation, and Resonance Energies of Molecules With a Global Scaling Correction Approach.” Frontiers in Chemistry 8 (January 2020): 588808. https://doi.org/10.3389/fchem.2020.588808.Full Text
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Yao, Y., W. Yang, Q. Lin, H. Li, L. Wang, F. Gu, and D. Yang. “1,3-Dipolar cycloaddition of nitrones to oxa(aza)bicyclic alkenes.” Organic Chemistry Frontiers 6, no. 19 (October 7, 2019): 3360–64. https://doi.org/10.1039/c9qo00660e.Full Text
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Mei, Yuncai, and Weitao Yang. “Excited-State Potential Energy Surfaces, Conical Intersections, and Analytical Gradients from Ground-State Density Functional Theory.” The Journal of Physical Chemistry Letters 10, no. 10 (May 2019): 2538–45. https://doi.org/10.1021/acs.jpclett.9b00712.Full Text
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Jin, Ye, and Weitao Yang. “Excitation Energies from the Single-Particle Green's Function with the GW Approximation.” The Journal of Physical Chemistry. A 123, no. 14 (April 2019): 3199–3204. https://doi.org/10.1021/acs.jpca.9b02379.Full Text
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Mei, Yuncai, and Weitao Yang. “Charge transfer excitation energies from ground state density functional theory calculations.” The Journal of Chemical Physics 150, no. 14 (April 2019): 144109. https://doi.org/10.1063/1.5087883.Full Text
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Yao, Y., W. Yang, C. Wang, F. Gu, and D. Yang. “Radical Addition of Thiols to Oxa(aza)bicyclic Alkenes in Water.” Asian Journal of Organic Chemistry 8, no. 4 (April 1, 2019): 506–13. https://doi.org/10.1002/ajoc.201900033.Full Text
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Jin, Ye, Neil Qiang Su, and Weitao Yang. “Renormalized Singles Green's Function for Quasi-Particle Calculations beyond the G0 W0 Approximation.” The Journal of Physical Chemistry Letters 10, no. 3 (February 2019): 447–52. https://doi.org/10.1021/acs.jpclett.8b03337.Full Text
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Wang, Hao, and Weitao Yang. “Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network.” Journal of Chemical Theory and Computation 15, no. 2 (February 2019): 1409–17. https://doi.org/10.1021/acs.jctc.8b00895.Full Text
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Mei, Yuncai, Chen Li, Neil Qiang Su, and Weitao Yang. “Approximating Quasiparticle and Excitation Energies from Ground State Generalized Kohn-Sham Calculations.” The Journal of Physical Chemistry. A 123, no. 3 (January 2019): 666–73. https://doi.org/10.1021/acs.jpca.8b10380.Full Text
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Zhang, Pan, Lin Shen, and Weitao Yang. “Solvation Free Energy Calculations with Quantum Mechanics/Molecular Mechanics and Machine Learning Models.” The Journal of Physical Chemistry. B 123, no. 4 (January 2019): 901–8. https://doi.org/10.1021/acs.jpcb.8b11905.Full Text
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Mondal, Manas, Ying Yang, Lijiang Yang, Weitao Yang, and Yi Qin Gao. “Role of Conformational Fluctuations of Protein toward Methylation in DNA by Cytosine-5-methyltransferase.” Journal of Chemical Theory and Computation 14, no. 12 (December 2018): 6679–89. https://doi.org/10.1021/acs.jctc.8b00732.Full Text
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Pinter, B., R. Al-Saadon, Z. Chen, and W. Yang. “Spin-state energetics of iron(II) porphyrin from the particle-particle random phase approximation.” European Physical Journal B 91, no. 11 (November 1, 2018). https://doi.org/10.1140/epjb/e2018-90169-6.Full Text
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Shen, Lin, Xiancheng Zeng, Hao Hu, Xiangqian Hu, and Weitao Yang. “Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants.” Journal of Chemical Theory and Computation 14, no. 9 (September 2018): 4948–57. https://doi.org/10.1021/acs.jctc.8b00403.Full Text
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Su, Neil Qiang, Chen Li, and Weitao Yang. “Describing strong correlation with fractional-spin correction in density functional theory.” Proceedings of the National Academy of Sciences of the United States of America 115, no. 39 (September 2018): 9678–83. https://doi.org/10.1073/pnas.1807095115.Full Text
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Sutton, Christopher, Yang Yang, Du Zhang, and Weitao Yang. “Single, Double Electronic Excitations and Exciton Effective Conjugation Lengths in π-Conjugated Systems.” The Journal of Physical Chemistry Letters 9, no. 14 (July 2018): 4029–36. https://doi.org/10.1021/acs.jpclett.8b01366.Full Text
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Al-Saadon, Rachael, Christopher Sutton, and Weitao Yang. “Accurate Treatment of Charge-Transfer Excitations and Thermally Activated Delayed Fluorescence Using the Particle-Particle Random Phase Approximation.” Journal of Chemical Theory and Computation 14, no. 6 (June 2018): 3196–3204. https://doi.org/10.1021/acs.jctc.8b00153.Full Text
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Wang, Hao, and Weitao Yang. “Force Field for Water Based on Neural Network.” The Journal of Physical Chemistry Letters 9, no. 12 (June 2018): 3232–40. https://doi.org/10.1021/acs.jpclett.8b01131.Full Text
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Zhang, D. D., X. Yang, X. Zheng, and W. Yang. “Accurate density functional prediction of molecular electron affinity with the scaling corrected Kohn–Sham frontier orbital energies.” Molecular Physics 116, no. 7–8 (April 18, 2018): 927–34. https://doi.org/10.1080/00268976.2017.1382738.Full Text
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Contreras-García, Julia, and Weitao Yang. “Perspective: Chemical Information Encoded in Electron Density.” Wu Li Hua Xue Xue Bao = Acta Physico Chimica Sinica 34, no. 6 (March 2018): 567–80. https://doi.org/10.3866/pku.whxb201801261.Full Text
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Li, C., X. Zheng, N. Q. Su, and W. Yang. “Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations.” National Science Review 5, no. 2 (March 1, 2018): 203–15. https://doi.org/10.1093/nsr/nwx111.Full Text
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Shen, Lin, and Weitao Yang. “Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks.” Journal of Chemical Theory and Computation 14, no. 3 (March 2018): 1442–55. https://doi.org/10.1021/acs.jctc.7b01195.Full Text
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Zhang, Xiao, Xueqian Li, Matthew E. Reish, Du Zhang, Neil Qiang Su, Yael Gutiérrez, Fernando Moreno, Weitao Yang, Henry O. Everitt, and Jie Liu. “Plasmon-Enhanced Catalysis: Distinguishing Thermal and Nonthermal Effects.” Nano Letters 18, no. 3 (March 2018): 1714–23. https://doi.org/10.1021/acs.nanolett.7b04776.Full Text
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Hu, L., C. Xu, L. Peng, F. L. Gu, and W. Yang. “Photocatalytic activity and the radiative lifetimes of excitons via an ab initio approach.” Journal of Materials Chemistry A 6, no. 31 (January 1, 2018): 15027–32. https://doi.org/10.1039/c8ta04140g.Full Text
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Wang, W., W. Yang, and Z. Li. “Field Electron Emission Images Far Away from a Semi-Infinitely Long Emitter: A Multiscale Simulation.” Journal of Physical Chemistry C, January 1, 2018. https://doi.org/10.1021/acs.jpcc.8b08910.Full Text
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Li, Guoqing, Du Zhang, Yifei Yu, Shengyang Huang, Weitao Yang, and Linyou Cao. “Activating MoS2 for pH-Universal Hydrogen Evolution Catalysis.” Journal of the American Chemical Society 139, no. 45 (November 2017): 16194–200. https://doi.org/10.1021/jacs.7b07450.Full Text
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Jin, Ye, Du Zhang, Zehua Chen, Neil Qiang Su, and Weitao Yang. “Generalized Optimized Effective Potential for Orbital Functionals and Self-Consistent Calculation of Random Phase Approximations.” The Journal of Physical Chemistry Letters 8, no. 19 (October 2017): 4746–51. https://doi.org/10.1021/acs.jpclett.7b02165.Full Text
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Jin, Ye, Yang Yang, Du Zhang, Degao Peng, and Weitao Yang. “Excitation energies from particle-particle random phase approximation with accurate optimized effective potentials.” The Journal of Chemical Physics 147, no. 13 (October 2017): 134105. https://doi.org/10.1063/1.4994827.Full Text
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Wu, Jingheng, Lin Shen, and Weitao Yang. “Internal force corrections with machine learning for quantum mechanics/molecular mechanics simulations.” The Journal of Chemical Physics 147, no. 16 (October 2017): 161732. https://doi.org/10.1063/1.5006882.Full Text
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Peng, Daoling, Shaopeng Li, Liang Peng, Feng Long Gu, and Weitao Yang. “Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals.” Journal of Chemical Theory and Computation 13, no. 9 (September 2017): 4101–12. https://doi.org/10.1021/acs.jctc.7b00321.Full Text
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Chen, Zehua, Du Zhang, Ye Jin, Yang Yang, Neil Qiang Su, and Weitao Yang. “Multireference Density Functional Theory with Generalized Auxiliary Systems for Ground and Excited States.” The Journal of Physical Chemistry Letters 8, no. 18 (September 2017): 4479–85. https://doi.org/10.1021/acs.jpclett.7b01864.Full Text
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Ayers, Paul, and Weitao Yang. “Robert G. Parr (1921-2017).” Angewandte Chemie (International Ed. in English) 56, no. 36 (August 2017): 10639. https://doi.org/10.1002/anie.201705477.Full Text
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Zhang, Du, Neil Qiang Su, and Weitao Yang. “Accurate Quasiparticle Spectra from the T-Matrix Self-Energy and the Particle-Particle Random Phase Approximation.” The Journal of Physical Chemistry Letters 8, no. 14 (July 2017): 3223–27. https://doi.org/10.1021/acs.jpclett.7b01275.Full Text
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Li, Chen, Jianfeng Lu, and Weitao Yang. “On extending Kohn-Sham density functionals to systems with fractional number of electrons.” The Journal of Chemical Physics 146, no. 21 (June 2017): 214109. https://doi.org/10.1063/1.4982951.Full Text
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Scholl, Zackary N., Weitao Yang, and Piotr E. Marszalek. “Competing Pathways and Multiple Folding Nuclei in a Large Multidomain Protein, Luciferase.” Biophysical Journal 112, no. 9 (May 2017): 1829–40. https://doi.org/10.1016/j.bpj.2017.03.028.Full Text
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Yang, Yang, Adriel Dominguez, Du Zhang, Vitalij Lutsker, Thomas A. Niehaus, Thomas Frauenheim, and Weitao Yang. “Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems.” The Journal of Chemical Physics 146, no. 12 (March 2017): 124104. https://doi.org/10.1063/1.4977928.Full Text
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Lewis, Charles A., Lin Shen, Weitao Yang, and Richard Wolfenden. “Three Pyrimidine Decarboxylations in the Absence of a Catalyst.” Biochemistry 56, no. 10 (March 2017): 1498–1503. https://doi.org/10.1021/acs.biochem.7b00055.Full Text
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Perdew, John P., Weitao Yang, Kieron Burke, Zenghui Yang, Eberhard K. U. Gross, Matthias Scheffler, Gustavo E. Scuseria, et al. “Understanding band gaps of solids in generalized Kohn-Sham theory.” Proceedings of the National Academy of Sciences of the United States of America 114, no. 11 (March 2017): 2801–6. https://doi.org/10.1073/pnas.1621352114.Full Text
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Zhang, X., X. Li, D. Zhang, N. Q. Su, W. Yang, H. O. Everitt, and J. Liu. “Product selectivity in plasmonic photocatalysis for carbon dioxide hydrogenation.” Nature Communications 8 (February 23, 2017): 14542.Open Access Copy Link to Item
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Li, Chen, and Weitao Yang. “On the piecewise convex or concave nature of ground state energy as a function of fractional number of electrons for approximate density functionals.” The Journal of Chemical Physics 146, no. 7 (February 2017): 074107. https://doi.org/10.1063/1.4974988.Full Text
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Li, Guoqing, Du Zhang, Qiao Qiao, Yifei Yu, David Peterson, Abdullah Zafar, Raj Kumar, et al. “All The Catalytic Active Sites of MoS2 for Hydrogen Evolution.” Journal of the American Chemical Society 138, no. 51 (December 2016): 16632–38. https://doi.org/10.1021/jacs.6b05940.Full Text
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Shen, Lin, Jingheng Wu, and Weitao Yang. “Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.” Journal of Chemical Theory and Computation 12, no. 10 (October 2016): 4934–46. https://doi.org/10.1021/acs.jctc.6b00663.Full Text
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Zhang, Du, and Weitao Yang. “Accurate and efficient calculation of excitation energies with the active-space particle-particle random phase approximation.” The Journal of Chemical Physics 145, no. 14 (October 2016): 144105. https://doi.org/10.1063/1.4964501.Full Text
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Scholl, Zackary N., Qing Li, Weitao Yang, and Piotr E. Marszalek. “Single-molecule Force Spectroscopy Reveals the Calcium Dependence of the Alternative Conformations in the Native State of a βγ-Crystallin Protein.” The Journal of Biological Chemistry 291, no. 35 (August 2016): 18263–75. https://doi.org/10.1074/jbc.m116.729525.Full Text
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Yang, Yang, Ernest R. Davidson, and Weitao Yang. “Nature of ground and electronic excited states of higher acenes.” Proceedings of the National Academy of Sciences of the United States of America 113, no. 35 (August 2016): E5098–5107. https://doi.org/10.1073/pnas.1606021113.Full Text
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Yang, Yang, Lin Shen, Du Zhang, and Weitao Yang. “Conical Intersections from Particle-Particle Random Phase and Tamm-Dancoff Approximations.” The Journal of Physical Chemistry Letters 7, no. 13 (July 2016): 2407–11. https://doi.org/10.1021/acs.jpclett.6b00936.Full Text
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Wang, Hao, and Weitao Yang. “Determining polarizable force fields with electrostatic potentials from quantum mechanical linear response theory.” The Journal of Chemical Physics 144, no. 22 (June 2016): 224107. https://doi.org/10.1063/1.4953558.Full Text
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Yang, Y., K. Burke, and W. Yang. “Accurate atomic quantum defects from particle-particle random phase approximation.” Molecular Physics 114, no. 7–8 (April 17, 2016): 1189–98. https://doi.org/10.1080/00268976.2015.1123316.Full Text
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Rupakheti, Chetan, Rachael Al-Saadon, Yuqi Zhang, Aaron M. Virshup, Peng Zhang, Weitao Yang, and David N. Beratan. “Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes.” Journal of Chemical Theory and Computation 12, no. 4 (April 2016): 1942–52. https://doi.org/10.1021/acs.jctc.5b00829.Full Text
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Shen, Lin, and Weitao Yang. “Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.” Journal of Chemical Theory and Computation 12, no. 4 (April 2016): 2017–27. https://doi.org/10.1021/acs.jctc.5b01107.Full Text
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Li, Chen, Jianfeng Lu, and Weitao Yang. “Gentlest ascent dynamics for calculating first excited state and exploring energy landscape of Kohn-Sham density functionals.” The Journal of Chemical Physics 143, no. 22 (December 2015): 224110. https://doi.org/10.1063/1.4936411.Full Text
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Zheng, X., C. Li, D. Zhang, and W. Yang. “Scaling correction approaches for reducing delocalization error in density functional approximations.” Science China Chemistry 58, no. 12 (December 1, 2015): 1825–44. https://doi.org/10.1007/s11426-015-5501-z.Full Text
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Yang, Yang, Degao Peng, Ernest R. Davidson, and Weitao Yang. “Singlet-triplet energy gaps for diradicals from particle-particle random phase approximation.” The Journal of Physical Chemistry. A 119, no. 20 (May 2015): 4923–32. https://doi.org/10.1021/jp512727a.Full Text
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Zhang, DaDi, Xiao Zheng, Chen Li, and Weitao Yang. “Orbital relaxation effects on Kohn-Sham frontier orbital energies in density functional theory.” The Journal of Chemical Physics 142, no. 15 (April 2015): 154113. https://doi.org/10.1063/1.4918347.Full Text
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Li, Shaopeng, Linping Hu, Liang Peng, Weitao Yang, and Feng Long Gu. “Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals.” Journal of Chemical Theory and Computation 11, no. 3 (March 2015): 923–31. https://doi.org/10.1021/ct500889k.Full Text
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Rupakheti, Chetan, Aaron Virshup, Weitao Yang, and David N. Beratan. “Strategy to discover diverse optimal molecules in the small molecule universe.” Journal of Chemical Information and Modeling 55, no. 3 (March 2015): 529–37. https://doi.org/10.1021/ci500749q.Full Text
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Li, Chen, Xiao Zheng, Aron J. Cohen, Paula Mori-Sánchez, and Weitao Yang. “Local scaling correction for reducing delocalization error in density functional approximations.” Physical Review Letters 114, no. 5 (February 2015): 053001. https://doi.org/10.1103/physrevlett.114.053001.Full Text
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Scholl, Zackary N., Weitao Yang, and Piotr E. Marszalek. “Direct observation of multimer stabilization in the mechanical unfolding pathway of a protein undergoing oligomerization.” Acs Nano 9, no. 2 (February 2015): 1189–97. https://doi.org/10.1021/nn504686f.Full Text
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Scholl, Z. N., W. Yang, and P. E. Marszalek. “Erratum: Chaperones rescue luciferase folding by separating its domains (Journal of Biological Chemistry (2014) 289 (28607-28618) DOI: 10.1074/jbc.A114.582049).” Journal of Biological Chemistry 290, no. 2 (January 9, 2015): 883. https://doi.org/10.1074/jbc.A114.582049.Full Text
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Zhang, Du, Degao Peng, Peng Zhang, and Weitao Yang. “Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation.” Physical Chemistry Chemical Physics : Pccp 17, no. 2 (January 2015): 1025–38. https://doi.org/10.1039/c4cp04109g.Full Text
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Peng, Degao, Yang Yang, Peng Zhang, and Weitao Yang. “Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations.” The Journal of Chemical Physics 141, no. 21 (December 2014): 214102. https://doi.org/10.1063/1.4901716.Full Text
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Guo, Hua, Daiqian Xie, and Weitao Yang. “A tribute to Guosen Yan.” Theoretical Chemistry Accounts 133, no. 12 (December 2014). https://doi.org/10.1007/s00214-014-1581-7.Full Text
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Scholl, Zackary N., Weitao Yang, and Piotr E. Marszalek. “Chaperones rescue luciferase folding by separating its domains.” The Journal of Biological Chemistry 289, no. 41 (October 2014): 28607–18. https://doi.org/10.1074/jbc.m114.582049.Full Text
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Su, Neil Qiang, Weitao Yang, Paula Mori-Sánchez, and Xin Xu. “Fractional charge behavior and band gap predictions with the XYG3 type of doubly hybrid density functionals.” The Journal of Physical Chemistry. A 118, no. 39 (October 2014): 9201–11. https://doi.org/10.1021/jp5029992.Full Text
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Yang, Yang, Degao Peng, Jianfeng Lu, and Weitao Yang. “Excitation energies from particle-particle random phase approximation: Davidson algorithm and benchmark studies.” The Journal of Chemical Physics 141, no. 12 (September 28, 2014): 124104–124104. https://doi.org/10.1063/1.4895792.Full Text
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Li, Yuanchao, Alper Nese, Xiangqian Hu, Natalia V. Lebedeva, Travis W. LaJoie, Joanna Burdyńska, Mihaela C. Stefan, et al. “Shifting Electronic Structure by Inherent Tension in Molecular Bottlebrushes with Polythiophene Backbones.” Acs Macro Letters 3, no. 8 (August 2014): 738–42. https://doi.org/10.1021/mz5003323.Full Text
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Shenvi, Neil, Helen van Aggelen, Yang Yang, and Weitao Yang. “Tensor hypercontracted ppRPA: reducing the cost of the particle-particle random phase approximation from O(r(6)) to O(r(4)).” The Journal of Chemical Physics 141, no. 2 (July 2014): 024119. https://doi.org/10.1063/1.4886584.Full Text
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Aggelen, Helen van, Yang Yang, and Weitao Yang. “Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random phase approximation.” The Journal of Chemical Physics 140, no. 18 (May 2014): 18A511. https://doi.org/10.1063/1.4865816.Full Text
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Chaudret, Robin, Julia Contreras-Garcia, Mickaël Delcey, Olivier Parisel, Weitao Yang, and Jean-Philip Piquemal. “Revisiting H2O Nucleation around Au+ and Hg2+: The Peculiar "Pseudo-Soft" Character of the Gold Cation.” Journal of Chemical Theory and Computation 10, no. 5 (May 2014): 1900–1909. https://doi.org/10.1021/ct4006135.Full Text
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Peng, Degao, Helen van Aggelen, Yang Yang, and Weitao Yang. “Linear-response time-dependent density-functional theory with pairing fields.” The Journal of Chemical Physics 140, no. 18 (May 2014): 18A522. https://doi.org/10.1063/1.4867540.Full Text
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Yang, Weitao. “Preface: Special topic on advances in density functional theory.” The Journal of Chemical Physics 140, no. 18 (May 2014): 18A101. https://doi.org/10.1063/1.4872309.Full Text
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Yu, Y., S. Y. Huang, Y. Li, S. N. Steinmann, W. Yang, and L. Cao. “Layer-dependent electrocatalysis of MoS2 for hydrogen evolution.” Nano Letters 14, no. 2 (February 12, 2014): 553–58. https://doi.org/10.1021/nl403620g.Full Text
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Franks, Andrew T., Degao Peng, Weitao Yang, and Katherine J. Franz. “Characterization of a photoswitching chelator with light-modulated geometric, electronic, and metal-binding properties.” Inorganic Chemistry 53, no. 3 (February 2014): 1397–1405. https://doi.org/10.1021/ic402221x.Full Text
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Yang, Yang, Helen van Aggelen, and Weitao Yang. “Double, Rydberg and charge transfer excitations from pairing matrix fluctuation and particle-particle random phase approximation.” The Journal of Chemical Physics 139, no. 22 (December 2013): 224105. https://doi.org/10.1063/1.4834875.Full Text
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Yang, Yang, Helen van Aggelen, Stephan N. Steinmann, Degao Peng, and Weitao Yang. “Benchmark tests and spin adaptation for the particle-particle random phase approximation.” The Journal of Chemical Physics 139, no. 17 (November 2013): 174110. https://doi.org/10.1063/1.4828728.Full Text
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Jin, Yingdi, Erin R. Johnson, Xiangqian Hu, Weitao Yang, and Hao Hu. “Contributions of Pauli repulsions to the energetics and physical properties computed in QM/MM methods.” Journal of Computational Chemistry 34, no. 27 (October 2013): 2380–88. https://doi.org/10.1002/jcc.23401.Full Text
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Peng, Liang, Feng Long Gu, and Weitao Yang. “Effective preconditioning for ab initio ground state energy minimization with non-orthogonal localized molecular orbitals.” Physical Chemistry Chemical Physics : Pccp 15, no. 37 (October 2013): 15518–27. https://doi.org/10.1039/c3cp52989d.Full Text
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Zhang, Du, Stephan N. Steinmann, and Weitao Yang. “Dynamical second-order Bethe-Salpeter equation kernel: a method for electronic excitation beyond the adiabatic approximation.” The Journal of Chemical Physics 139, no. 15 (October 2013): 154109. https://doi.org/10.1063/1.4824907.Full Text
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Van Aggelen, H., Y. Yang, and W. Yang. “Exchange-correlation energy from pairing matrix fluctuation and the particle-particle random-phase approximation.” Physical Review a Atomic, Molecular, and Optical Physics 88, no. 3 (September 24, 2013). https://doi.org/10.1103/PhysRevA.88.030501.Full Text
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Peng, Degao, Stephan N. Steinmann, Helen van Aggelen, and Weitao Yang. “Equivalence of particle-particle random phase approximation correlation energy and ladder-coupled-cluster doubles.” The Journal of Chemical Physics 139, no. 10 (September 2013): 104112. https://doi.org/10.1063/1.4820556.Full Text
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Yang, Weitao, Paula Mori-Sánchez, and Aron J. Cohen. “Extension of many-body theory and approximate density functionals to fractional charges and fractional spins.” The Journal of Chemical Physics 139, no. 10 (September 2013): 104114. https://doi.org/10.1063/1.4817183.Full Text
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Shenvi, Neil, Helen van Aggelen, Yang Yang, Weitao Yang, Christine Schwerdtfeger, and David Mazziotti. “The tensor hypercontracted parametric reduced density matrix algorithm: coupled-cluster accuracy with O(r(4)) scaling.” The Journal of Chemical Physics 139, no. 5 (August 2013): 054110. https://doi.org/10.1063/1.4817184.Full Text
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Steinmann, Stephan N., and Weitao Yang. “Wave function methods for fractional electrons.” The Journal of Chemical Physics 139, no. 7 (August 2013): 074107. https://doi.org/10.1063/1.4817849.Full Text
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Wang, Jun, and Weitao Yang. “Concerted proton transfer mechanism of Clostridium thermocellum ribose-5-phosphate isomerase.” The Journal of Physical Chemistry. B 117, no. 32 (August 2013): 9354–61. https://doi.org/10.1021/jp404948c.Full Text
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Peng, Degao, and Weitao Yang. “Fukui function and response function for nonlocal and fractional systems.” The Journal of Chemical Physics 138, no. 18 (May 2013): 184108. https://doi.org/10.1063/1.4803101.Full Text
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Wu, Pan, Robin Chaudret, Xiangqian Hu, and Weitao Yang. “Noncovalent Interaction Analysis in Fluctuating Environments.” Journal of Chemical Theory and Computation 9, no. 5 (May 2013): 2226–34. https://doi.org/10.1021/ct4001087.Full Text
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Zheng, Xiao, Ting Zhou, and Weitao Yang. “A nonempirical scaling correction approach for density functional methods involving substantial amount of Hartree-Fock exchange.” The Journal of Chemical Physics 138, no. 17 (May 2013): 174105. https://doi.org/10.1063/1.4801922.Full Text
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Virshup, Aaron M., Julia Contreras-García, Peter Wipf, Weitao Yang, and David N. Beratan. “Stochastic voyages into uncharted chemical space produce a representative library of all possible drug-like compounds.” Journal of the American Chemical Society 135, no. 19 (May 2013): 7296–7303. https://doi.org/10.1021/ja401184g.Full Text
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De Vleeschouwer, Freija, Artiom Chankisjijev, Weitao Yang, Paul Geerlings, and Frank De Proft. “Pushing the boundaries of intrinsically stable radicals: inverse design using the thiadiazinyl radical as a template.” The Journal of Organic Chemistry 78, no. 7 (April 2013): 3151–58. https://doi.org/10.1021/jo400101d.Full Text
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Chaudret, Robin, Jerry M. Parks, and Weitao Yang. “Pseudobond parameters for QM/MM studies involving nucleosides, nucleotides, and their analogs.” The Journal of Chemical Physics 138, no. 4 (January 2013): 045102. https://doi.org/10.1063/1.4772182.Full Text
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De Vleeschouwer, Freija, Weitao Yang, David N. Beratan, Paul Geerlings, and Frank De Proft. “Inverse design of molecules with optimal reactivity properties: acidity of 2-naphthol derivatives.” Physical Chemistry Chemical Physics : Pccp 14, no. 46 (December 2012): 16002–13. https://doi.org/10.1039/c2cp42623d.Full Text
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Shenvi, Neil, and Weitao Yang. “Achieving partial decoherence in surface hopping through phase correction.” The Journal of Chemical Physics 137, no. 22 (December 2012): 22A528. https://doi.org/10.1063/1.4746407.Full Text
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Zeng, Xiancheng, Xiangqian Hu, and Weitao Yang. “Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru2+-Ru3+ Self-Exchange Electron Transfer.” Journal of Chemical Theory and Computation 8, no. 12 (December 2012): 4960–67. https://doi.org/10.1021/ct300758v.Full Text
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Zheng, Xiao, Min Liu, Erin R. Johnson, Julia Contreras-García, and Weitao Yang. “Delocalization error of density-functional approximations: a distinct manifestation in hydrogen molecular chains.” The Journal of Chemical Physics 137, no. 21 (December 2012): 214106. https://doi.org/10.1063/1.4768673.Full Text
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Gillet, Natacha, Robin Chaudret, Julia Contreras-Garcίa, Weitao Yang, Bernard Silvi, and Jean-Philip Piquemal. “Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions.” Journal of Chemical Theory and Computation 8, no. 11 (November 2012): 3993–97. https://doi.org/10.1021/ct300234g.Full Text
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Lin, Xiangsong, Xiangqian Hu, Javier J. Concepcion, Zuofeng Chen, Shubin Liu, Thomas J. Meyer, and Weitao Yang. “Theoretical study of catalytic mechanism for single-site water oxidation process.” Proceedings of the National Academy of Sciences of the United States of America 109, no. 39 (September 2012): 15669–72. https://doi.org/10.1073/pnas.1118344109.Full Text
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Peng, Degao, Xiangqian Hu, Deepa Devarajan, Daniel H. Ess, Erin R. Johnson, and Weitao Yang. “Variational fractional-spin density-functional theory for diradicals.” The Journal of Chemical Physics 137, no. 11 (September 2012): 114112. https://doi.org/10.1063/1.4749242.Full Text
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Xu, Yuehua, Bao-Ji Wang, San-Huang Ke, Weitao Yang, and A. Z. Alzahrani. “Highly tunable spin-dependent electron transport through carbon atomic chains connecting two zigzag graphene nanoribbons.” The Journal of Chemical Physics 137, no. 10 (September 2012): 104107. https://doi.org/10.1063/1.4752197.Full Text
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Johnson, Erin R., Julia Contreras-García, and Weitao Yang. “Density-Functional Errors in Alkanes: A Real-Space Perspective.” Journal of Chemical Theory and Computation 8, no. 8 (August 2012): 2676–81. https://doi.org/10.1021/ct300412g.Full Text
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Hu, Xiangqian, Yingdi Jin, Xiancheng Zeng, Hao Hu, and Weitao Yang. “Liquid water simulations with the density fragment interaction approach.” Physical Chemistry Chemical Physics : Pccp 14, no. 21 (June 2012): 7700–7709. https://doi.org/10.1039/c2cp23714h.Full Text
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Wu, Pan, G Andrés Cisneros, Hao Hu, Robin Chaudret, Xiangqian Hu, and Weitao Yang. “Catalytic mechanism of 4-oxalocrotonate tautomerase: significances of protein-protein interactions on proton transfer pathways.” The Journal of Physical Chemistry. B 116, no. 23 (June 2012): 6889–97. https://doi.org/10.1021/jp212643j.Full Text
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Peng, D., B. Zhao, A. J. Cohen, X. Hu, and W. Yang. “Optimized effective potential for calculations with orbital-free potential functionals.” Molecular Physics 110, no. 9–10 (May 10, 2012): 925–34. https://doi.org/10.1080/00268976.2012.681310.Full Text
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Jiang, N., G. Zuber, S. Keinan, A. Nayak, W. Yang, M. J. Therien, and D. N. Beratan. “Design of coupled porphyrin chromophores with unusually large hyperpolarizabilities.” Journal of Physical Chemistry C 116, no. 17 (May 3, 2012): 9724–33. https://doi.org/10.1021/jp2115065.Full Text
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Yang, Weitao, Aron J. Cohen, and Paula Mori-Sánchez. “Derivative discontinuity, bandgap and lowest unoccupied molecular orbital in density functional theory.” The Journal of Chemical Physics 136, no. 20 (May 2012): 204111. https://doi.org/10.1063/1.3702391.Full Text
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Mori-Sánchez, P., A. J. Cohen, and W. Yang. “Failure of the random-phase-approximation correlation energy.” Physical Review a Atomic, Molecular, and Optical Physics 85, no. 4 (April 5, 2012). https://doi.org/10.1103/PhysRevA.85.042507.Full Text
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Yang, Weitao, Aron J. Cohen, Frank De Proft, and Paul Geerlings. “Analytical evaluation of Fukui functions and real-space linear response function.” The Journal of Chemical Physics 136, no. 14 (April 2012): 144110. https://doi.org/10.1063/1.3701562.Full Text
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Lee, Whasil, Xiancheng Zeng, Kristina Rotolo, Ming Yang, Christopher J. Schofield, Vann Bennett, Weitao Yang, and Piotr E. Marszalek. “Mechanical anisotropy of ankyrin repeats.” Biophys J 102, no. 5 (March 7, 2012): 1118–26. https://doi.org/10.1016/j.bpj.2012.01.046.Full Text Link to Item
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Sun, Zhigang, Weitao Yang, and Dong H. Zhang. “Higher-order split operator schemes for solving the Schrödinger equation in the time-dependent wave packet method: applications to triatomic reactive scattering calculations.” Physical Chemistry Chemical Physics : Pccp 14, no. 6 (February 2012): 1827–45. https://doi.org/10.1039/c1cp22790d.Full Text
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Cohen, A. J., P. Mori-Sánchez, and W. Yang. “Challenges for density functional theory.” Chemical Reviews 112, no. 1 (2012): 289–320. https://doi.org/10.1021/cr200107z.Full Text
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Yang, W., P. Mori-Sanchez, and A. J. Cohen. “Insight and progress in density functional theory.” Aip Conference Proceedings 1504 (January 1, 2012): 605–6. https://doi.org/10.1063/1.4771769.Full Text
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Zhang, J., W. Yang, J. P. Piquemal, and P. Ren. “Modeling structural coordination and ligand binding in zinc proteins with a polarizable potential.” Journal of Chemical Theory and Computation 8, no. 4 (2012): 1314–24. https://doi.org/10.1021/ct200812y.Full Text
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Cho, J., Q. Lin, S. Yang, J. G. S. Jr, Y. Cheng, E. Lin, J. Yang, et al. “Sulfur-doped zinc oxide (ZnO) Nanostars: Synthesis and simulation of growth mechanism.” Nano Research 5, no. 1 (2012): 20–26. https://doi.org/10.1007/s12274-011-0180-3.Full Text
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Shenvi, Neil, and Weitao Yang. “An algebraic operator approach to electronic structure.” The Journal of Chemical Physics 135, no. 24 (December 2011): 244111. https://doi.org/10.1063/1.3671388.Full Text
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Lin, X., X. Hu, J. J. Concepcion, Z. Chen, S. Liu, T. J. Meyer, and W. Yang. “Catalytic mechanism for single-site water oxidation process: A theoretical study.” Acs National Meeting Book of Abstracts, August 25, 2011.
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Shenvi, Neil, Joseph E. Subotnik, and Weitao Yang. “Phase-corrected surface hopping: correcting the phase evolution of the electronic wavefunction.” The Journal of Chemical Physics 135, no. 2 (July 2011): 024101. https://doi.org/10.1063/1.3603447.Full Text
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Cui, Ganglong, and Weitao Yang. “Conical intersections in solution: formulation, algorithm, and implementation with combined quantum mechanics/molecular mechanics method.” The Journal of Chemical Physics 134, no. 20 (May 2011): 204115. https://doi.org/10.1063/1.3593390.Full Text
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Shenvi, Neil, Joseph E. Subotnik, and Weitao Yang. “Simultaneous-trajectory surface hopping: a parameter-free algorithm for implementing decoherence in nonadiabatic dynamics.” The Journal of Chemical Physics 134, no. 14 (April 2011): 144102. https://doi.org/10.1063/1.3575588.Full Text
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Lee, W., X. Zeng, H. X. Zhou, V. Bennett, W. Yang, and P. E. Marszalek. “Full reconstruction of a vectorial protein folding pathway by atomic force microscopy and molecular dynamics simulations.” Journal of Biological Chemistry 286, no. 10 (March 11, 2011): 8708. https://doi.org/10.1074/jbc.A110.179697.Full Text
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Contreras Garcia, J., W. T. Yang, and E. R. Johnson. “Analysis of hydrogen-bond interaction potentials from the electron density: Integration of noncovalent interaction regions.” Journal of Physical Chemistry A, no. 115 (2011): 12983–90.
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Contreras García, J., S. Keinan, D. N. Beratan, W. Yang, E. R. Johnson, and R. Chaudret. “NCIPLOT: a program for plotting non-covalent interaction regions.” J. Chem. Theory Comput., no. 7 (2011): 625–32.
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Ess, D. H., E. R. Johnson, X. Q. Hu, and W. T. Yang. “Singlet-triplet energy gaps for diradicals from fractional-spin density-functional theory.” Journal of Physical Chemistry A, no. 115 (2011): 76–83.
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Hu, Xiangqian, Hao Hu, Jeffrey A. Melvin, Kathleen W. Clancy, Dewey G. McCafferty, and Weitao Yang. “Autocatalytic intramolecular isopeptide bond formation in gram-positive bacterial pili: a QM/MM simulation.” Journal of the American Chemical Society 133, no. 3 (January 2011): 478–85. https://doi.org/10.1021/ja107513t.Full Text
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Sun, Zhigang, and Weitao Yang. “Communication: An exact short-time solver for the time-dependent Schrödinger equation.” The Journal of Chemical Physics 134, no. 4 (January 2011): 041101. https://doi.org/10.1063/1.3549570.Full Text
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Tam, E. S., J. J. Parks, W. W. Shum, Y. W. Zhong, M. B. Santiago Berrios, X. Zheng, W. T. Yang, G. K. L. Chan, H. D. Abruna, and D. C. Ralph. “Single-molecule conductance of pyridine-terminated dithienylethene switch molecules.” Acs Nano, no. 5 (2011): 5115–23.
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Wu, P., X. Q. Hu, and W. T. Yang. “lambda-metadynamics approach to compute absolute solvation free energy.” Journal of Physical Chemistry Letters, no. 2 (2011): 2099–2103.
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Zheng, X., A. J. Cohen, P. Mori Sanchez, X. Q. Hu, and W. T. Yang. “Improving band gap prediction in density functional theory from molecules to solids.” Physical Review Letters, no. 107 (2011): 026403.
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Lee, Whasil, Xiancheng Zeng, Huan-Xiang Zhou, Vann Bennett, Weitao Yang, and Piotr E. Marszalek. “Full reconstruction of a vectorial protein folding pathway by atomic force microscopy and molecular dynamics simulations.” J Biol Chem 285, no. 49 (December 3, 2010): 38167–72. https://doi.org/10.1074/jbc.M110.179697.Full Text Link to Item
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Cui, G., and W. Yang. “Challenges with range-separated exchange-correlation functionals in time-dependent density functional theory calculations.” Molecular Physics 108, no. 19–20 (October 10, 2010): 2745–50. https://doi.org/10.1080/00268976.2010.523442.Full Text
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Johnson, Erin R., Weitao Yang, and Ernest R. Davidson. “Spin-state splittings, highest-occupied-molecular-orbital and lowest-unoccupied-molecular-orbital energies, and chemical hardness.” The Journal of Chemical Physics 133, no. 16 (October 2010): 164107. https://doi.org/10.1063/1.3497190.Full Text Open Access Copy
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Cui, Ganglong, Weihai Fang, and Weitao Yang. “Efficient construction of nonorthogonal localized molecular orbitals in large systems.” The Journal of Physical Chemistry. A 114, no. 33 (August 2010): 8878–83. https://doi.org/10.1021/jp1027838.Full Text Open Access Copy
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Hu, Xiangqian, Hao Hu, David N. Beratan, and Weitao Yang. “A gradient-directed Monte Carlo approach for protein design.” Journal of Computational Chemistry 31, no. 11 (August 2010): 2164–68. https://doi.org/10.1002/jcc.21506.Full Text
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Heaton-Burgess, Tim, and Weitao Yang. “Structural manifestation of the delocalization error of density functional approximations: C(4N+2) rings and C(20) bowl, cage, and ring isomers.” The Journal of Chemical Physics 132, no. 23 (June 2010): 234113. https://doi.org/10.1063/1.3445266.Full Text Open Access Copy
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Ke, S. H., R. Liu, W. Yang, and H. U. Baranger. “Time-Dependent Transport Through Molecular Junctions.” J. Chem. Phys. 132 (June 2010): 234105.Open Access Copy Link to Item
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Johnson, Erin R., Shahar Keinan, Paula Mori-Sánchez, Julia Contreras-García, Aron J. Cohen, and Weitao Yang. “Revealing noncovalent interactions.” Journal of the American Chemical Society 132, no. 18 (May 2010): 6498–6506. https://doi.org/10.1021/ja100936w.Full Text Open Access Copy
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Chen, Zuofeng, Javier J. Concepcion, Xiangqian Hu, Weitao Yang, Paul G. Hoertz, and Thomas J. Meyer. “Concerted O atom-proton transfer in the O-O bond forming step in water oxidation.” Proceedings of the National Academy of Sciences of the United States of America 107, no. 16 (April 2010): 7225–29. https://doi.org/10.1073/pnas.1001132107.Full Text
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Hu, Hao, and Weitao Yang. “Elucidating solvent contributions to solution reactions with ab initio QM/MM methods.” The Journal of Physical Chemistry. B 114, no. 8 (March 2010): 2755–59. https://doi.org/10.1021/jp905886q.Full Text Open Access Copy
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Zheng, Xiao, San-Huang Ke, and Weitao Yang. “Conductive junctions with parallel graphene sheets.” The Journal of Chemical Physics 132, no. 11 (March 2010): 114703. https://doi.org/10.1063/1.3357416.Full Text Open Access Copy
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Hu, Xiangqian, and Weitao Yang. “Accelerating self-consistent field convergence with the augmented Roothaan-Hall energy function.” The Journal of Chemical Physics 132, no. 5 (February 2010): 054109. https://doi.org/10.1063/1.3304922.Full Text Open Access Copy
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Zeng, Xiancheng, Hao Hu, Huan-Xiang Zhou, Piotr E. Marszalek, and Weitao Yang. “Equilibrium sampling for biomolecules under mechanical tension.” Biophysical Journal 98, no. 4 (February 2010): 733–40. https://doi.org/10.1016/j.bpj.2009.11.004.Full Text
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Cui, Ganglong, Weihai Fang, and Weitao Yang. “Reformulating time-dependent density functional theory with non-orthogonal localized molecular orbitals.” Physical Chemistry Chemical Physics : Pccp 12, no. 2 (January 2010): 416–21. https://doi.org/10.1039/b916688b.Full Text Open Access Copy
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Hammill, J. T., J. Contreras García, A. M. Virshup, D. N. Beratan, W. Yang, and P. Wipf. “Synthesis and chemical diversity analysis of bicyclo[3.3.1]non-3-en-2-ones.” Tetrahedron, no. 66 (2010): 5852–62.
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Hu, X., D. Xiao, S. Keinan, I. Asselberghs, M. J. Therien, K. Clays, W. Yang, and D. N. Beratan. “Predicting the Frequency Dispersion of Electronic Hyperpolarizabilities on the Basis of Absorption Data and Thomas-Kuhn Sum Rules.” J. Phys. Chem. C, no. 114 (2010): 2349–59.Open Access Copy
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Hu, Xiangqian, David N. Beratan, and Weitao Yang. “A gradient-directed Monte Carlo method for global optimization in a discrete space: application to protein sequence design and folding.” The Journal of Chemical Physics 131, no. 15 (October 2009): 154117. https://doi.org/10.1063/1.3236834.Full Text
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Balabin, Ilya A., Weitao Yang, and David N. Beratan. “Modeling allosteric regulation in GPCRs: Toward rational structure-based drug design.” Abstracts of Papers of the American Chemical Society 238 (August 16, 2009).Link to Item
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Yang, Weitao. “Free energies and mechanisms of chemical reactions in enzymes and in solution with QMMM minimum free energy path.” Abstracts of Papers of the American Chemical Society 238 (August 16, 2009).Link to Item
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Balabin, Ilya A., Weitao Yang, and David N. Beratan. “Coarse-grained modeling of allosteric regulation in protein receptors.” Proceedings of the National Academy of Sciences of the United States of America 106, no. 34 (August 2009): 14253–58. https://doi.org/10.1073/pnas.0901811106.Full Text
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Kasper, Amanda C., Eui Jung Moon, Xiangqian Hu, Yongho Park, Ceshea M. Wooten, Hyoungsu Kim, Weitao Yang, Mark W. Dewhirst, and Jiyong Hong. “Analysis of HIF-1 inhibition by manassantin A and analogues with modified tetrahydrofuran configurations.” Bioorg Med Chem Lett 19, no. 14 (July 15, 2009): 3783–86. https://doi.org/10.1016/j.bmcl.2009.04.071.Full Text Link to Item
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Bulat, Felipe A., Luise Couchman, and Weitao Yang. “Contact geometry and conductance of crossed nanotube junctions under pressure.” Nano Letters 9, no. 5 (May 2009): 1759–63. https://doi.org/10.1021/nl803388m.Full Text
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Cohen, Aron J., Paula Mori-Sánchez, and Weitao Yang. “Second-Order Perturbation Theory with Fractional Charges and Fractional Spins.” Journal of Chemical Theory and Computation 5, no. 4 (April 2009): 786–92. https://doi.org/10.1021/ct8005419.Full Text
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Parks, Jerry M., Hao Hu, Johannes Rudolph, and Weitao Yang. “Mechanism of Cdc25B phosphatase with the small molecule substrate p-nitrophenyl phosphate from QM/MM-MFEP calculations.” The Journal of Physical Chemistry. B 113, no. 15 (April 2009): 5217–24. https://doi.org/10.1021/jp805137x.Full Text
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Zeng, Xiancheng, Hao Hu, Xiangqian Hu, and Weitao Yang. “Calculating solution redox free energies with ab initio quantum mechanical/molecular mechanical minimum free energy path method.” The Journal of Chemical Physics 130, no. 16 (April 2009): 164111. https://doi.org/10.1063/1.3120605.Full Text
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Ke, San-Huang, Weitao Yang, Stefano Curtarolo, and Harold U. Baranger. “Thermopower of molecular junctions: an ab initio study.” Nano Letters 9, no. 3 (March 2009): 1011–14. https://doi.org/10.1021/nl8031229.Full Text
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Mori-Sánchez, Paula, Aron J. Cohen, and Weitao Yang. “Discontinuous nature of the exchange-correlation functional in strongly correlated systems.” Physical Review Letters 102, no. 6 (February 2009): 066403. https://doi.org/10.1103/physrevlett.102.066403.Full Text
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Cohen, A. J., P. Mori Sanchez, and W. T. Yang. “Second-order perturbation theory with fractional charges and fractional spins.” Journal of Chemical Theory and Computation 5, no. 5 (2009): 786–92.
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Hu, H., and W. T. Yang. “Development and application of ab initio qm/mm methods for mechanistic simulation of reactions in solution and in enzymes.” Journal of Molecular Structure Theochem 898, no. 1–3 (2009): 17–30.
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Hu, X., D. N. Beratan, and W. Yang. “Emergent strategies for inverse molecular design.” Science in China B: Chemistry, no. 52 (2009): 1769–76.
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Li, Z., C. Y. Wang, S. H. Ke, and W. Yang. ““First-principles study for transport properties of defective carbon nanotubes with oxygen adsorption.” European Physical Journal B 69, no. 3 (2009): 375–82.
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Rinderspacher, B. C., J. Andzelm, A. Rawlett, J. Dougherty, D. N. Beratan, and W. Yang. “Discrete optimization of electronic hyperpolarizabilities in a chemical subspace.” Army Research Laboratory Publication Arl Tr 4833, 2009.
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Balamurugan, D., Weitao Yang, and David N. Beratan. “Exploring chemical space with discrete, gradient, and hybrid optimization methods.” The Journal of Chemical Physics 129, no. 17 (November 2008): 174105. https://doi.org/10.1063/1.2987711.Full Text
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Heaton Burgess, T., and W. T. Yang. “Optimized effective potentials from arbitrary basis sets.” Journal of Chemical Physics 129 (November 2008): 194102.
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Heaton-Burgess, Tim, and Weitao Yang. “Optimized effective potentials from arbitrary basis sets.” The Journal of Chemical Physics 129, no. 19 (November 2008): 194102. https://doi.org/10.1063/1.2982799.Full Text
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Hu, Hao, Amy Boone, and Weitao Yang. “Mechanism of OMP decarboxylation in orotidine 5'-monophosphate decarboxylase.” Journal of the American Chemical Society 130, no. 44 (November 2008): 14493–503. https://doi.org/10.1021/ja801202j.Full Text
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Johnson, E. R., P. Mori Sanchez, A. J. Cohen, and W. T. Yang. “Delocalization errors in density functionals and implications for main-group thermochemistry.” Journal of Chemical Physics 129 (November 2008): 204112.
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Keinan, Shahar, Michael J. Therien, David N. Beratan, and Weitao Yang. “Molecular design of porphyrin-based nonlinear optical materials.” The Journal of Physical Chemistry. A 112, no. 47 (November 2008): 12203–7. https://doi.org/10.1021/jp806351d.Full Text
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Parks, Jerry M., Hao Hu, Aron J. Cohen, and Weitao Yang. “A pseudobond parametrization for improved electrostatics in quantum mechanical/molecular mechanical simulations of enzymes.” The Journal of Chemical Physics 129, no. 15 (October 2008): 154106. https://doi.org/10.1063/1.2994288.Full Text
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Ke, San-Huang, Weitao Yang, and Harold U. Baranger. “Quantum-interference-controlled molecular electronics.” Nano Letters 8, no. 10 (October 2008): 3257–61. https://doi.org/10.1021/nl8016175.Full Text
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Cohen, Aron J., Paula Mori-Sánchez, and Weitao Yang. “Fractional spins and static correlation error in density functional theory.” The Journal of Chemical Physics 129, no. 12 (September 2008): 121104. https://doi.org/10.1063/1.2987202.Full Text
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Keinan, Shahar, William D. Paquette, John J. Skoko, David N. Beratan, Weitao Yang, Sunita Shinde, Paul A. Johnston, John S. Lazo, and Peter Wipf. “Computational design, synthesis and biological evaluation of para-quinone-based inhibitors for redox regulation of the dual-specificity phosphatase Cdc25B.” Organic & Biomolecular Chemistry 6, no. 18 (September 2008): 3256–63. https://doi.org/10.1039/b806712k.Full Text
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Xiao, Dequan, Felipe A. Bulat, Weitao Yang, and David N. Beratan. “A donor-nanotube paradigm for nonlinear optical materials.” Nano Letters 8, no. 9 (September 2008): 2814–18. https://doi.org/10.1021/nl801388z.Full Text
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Cohen, Aron J., Paula Mori-Sánchez, and Weitao Yang. “Insights into current limitations of density functional theory.” Science (New York, N.Y.) 321, no. 5890 (August 2008): 792–94. https://doi.org/10.1126/science.1158722.Full Text
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Fujimoto, Kazuhiro, and Weitao Yang. “Density-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye.” The Journal of Chemical Physics 129, no. 5 (August 2008): 054102. https://doi.org/10.1063/1.2958257.Full Text
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Hu, Xiangqian, David N. Beratan, and Weitao Yang. “A gradient-directed Monte Carlo approach to molecular design.” The Journal of Chemical Physics 129, no. 6 (August 2008): 064102. https://doi.org/10.1063/1.2958255.Full Text
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Li, Z., C. Y. Wang, X. Zhang, S. H. Ke, and W. T. Yang. “Transport properties of an armchair carbon nanotube with a double vacancy under stretching.” Journal of Physics Condensed Matter 20 (August 2008): 345225.
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Xiao, Dequan, Weitao Yang, and David N. Beratan. “Inverse molecular design in a tight-binding framework.” The Journal of Chemical Physics 129, no. 4 (July 2008): 044106. https://doi.org/10.1063/1.2955756.Full Text
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Burger, S. K., and W. T. Yang. “Linear-scaling quantum calculations using non-orthogonal localized molecular orbitals.” Journal of Physics Condensed Matter 20 (July 2008): 294209.
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Li, Z., C. Y. Wang, X. Zhang, S. H. Ke, and W. Yang. “First-principles study for transport properties of armchair carbon nanotubes with a double vacancy under strain.” Journal of Applied Physics 103, no. 11 (June 20, 2008). https://doi.org/10.1063/1.2939279.Full Text
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Bulat, F. A., S. H. Ke, W. Yang, and L. Couchman. “Lead-molecule coupling effects on the distortion-dependent conductance of carbon nanotubes.” Physical Review B Condensed Matter and Materials Physics 77, no. 15 (April 1, 2008). https://doi.org/10.1103/PhysRevB.77.153401.Full Text
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Mori-Sánchez, Paula, Aron J. Cohen, and Weitao Yang. “Localization and delocalization errors in density functional theory and implications for band-gap prediction.” Physical Review Letters 100, no. 14 (April 2008): 146401. https://doi.org/10.1103/physrevlett.100.146401.Full Text
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Cohen, A. J., P. Mori Sanchez, and W. T. Yang. “Fractional charge perspective on the band gap in density-functional theory.” Physical Review B 77 (March 2008): 115123.
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Heaton-Burgess, Tim, Aron J. Cohen, Weitao Yang, and Ernest R. Davidson. “Size extensivity of the direct optimized effective potential method.” The Journal of Chemical Physics 128, no. 11 (March 2008): 114702. https://doi.org/10.1063/1.2877129.Full Text
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Zeng, Xiancheng, Hao Hu, Xiangqian Hu, Aron J. Cohen, and Weitao Yang. “Ab initio quantum mechanical/molecular mechanical simulation of electron transfer process: fractional electron approach.” The Journal of Chemical Physics 128, no. 12 (March 2008): 124510. https://doi.org/10.1063/1.2832946.Full Text
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Parks, Jerry M., Rama K. Kondru, Hao Hu, David N. Beratan, and Weitao Yang. “Hepatitis C virus NS5B polymerase: QM/MM calculations show the important role of the internal energy in ligand binding.” The Journal of Physical Chemistry. B 112, no. 10 (March 2008): 3168–76. https://doi.org/10.1021/jp076885j.Full Text
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Hu, Hao, Zhenyu Lu, Jerry M. Parks, Steven K. Burger, and Weitao Yang. “Quantum mechanics/molecular mechanics minimum free-energy path for accurate reaction energetics in solution and enzymes: sequential sampling and optimization on the potential of mean force surface.” The Journal of Chemical Physics 128, no. 3 (January 2008): 034105. https://doi.org/10.1063/1.2816557.Full Text
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Hu, Hao, and Weitao Yang. “Free energies of chemical reactions in solution and in enzymes with ab initio quantum mechanics/molecular mechanics methods.” Annual Review of Physical Chemistry 59 (January 2008): 573–601. https://doi.org/10.1146/annurev.physchem.59.032607.093618.Full Text
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Kim, D., H. Lee, K. W. Kim, J. Park, H. Kim, S. Kim, X. Hu, W. Yang, and J. Hong. “A general strategy for construction of both 2,6-cis- and 2,6-trans-disubstituted tetrahydropyrans: substrate-controlled asymmetric total synthesis of (+)-scanlonenyne.” Angewandte Chemie International Edition 47, no. 22 (2008): 4200–4203.
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Bulat, Felipe A., Tim Heaton-Burgess, Aron J. Cohen, and Weitao Yang. “Optimized effective potentials from electron densities in finite basis sets.” The Journal of Chemical Physics 127, no. 17 (November 2007): 174101. https://doi.org/10.1063/1.2800021.Full Text
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Burger, Steven K., and Weitao Yang. “Sequential quadratic programming method for determining the minimum energy path.” The Journal of Chemical Physics 127, no. 16 (October 2007): 164107. https://doi.org/10.1063/1.2780147.Full Text
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Ke, San-Huang, Harold U. Baranger, and Weitao Yang. “Electron transport through single conjugated organic molecules: basis set effects in ab initio calculations.” The Journal of Chemical Physics 127, no. 14 (October 2007): 144107. https://doi.org/10.1063/1.2770718.Full Text
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Ke, San-Huang, Harold U. Baranger, and Weitao Yang. “Contact transparency of nanotube-molecule-nanotube junctions.” Physical Review Letters 99, no. 14 (October 2007): 146802. https://doi.org/10.1103/physrevlett.99.146802.Full Text
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Liu, Rui, San-Huang Ke, Weitao Yang, and Harold U. Baranger. “Cobaltocene as a spin filter.” The Journal of Chemical Physics 127, no. 14 (October 2007): 141104. https://doi.org/10.1063/1.2796151.Full Text
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Hu, Hao, and Weitao Yang. “PHYS 301-Free energies of chemical reactions in enzyme and in solution.” Abstracts of Papers of the American Chemical Society 234 (August 19, 2007).Link to Item
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Parks, Jerry M., Hao Hu, Rama Kondru, and Weitao Yang. “COMP 244-Nature of ligand binding in HCV polymerase: Characterization of specific interactions from QM/MM calculations.” Abstracts of Papers of the American Chemical Society 234 (August 19, 2007).Link to Item
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Zeng, Xiancheng, Hao Hu, and Weitao Yang. “PHYS 124-QM/MM calculation of electron transfer process: Fractional number of electrons approach.” Abstracts of Papers of the American Chemical Society 234 (August 19, 2007).Link to Item
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Cohen, Aron J., Paula Mori-Sánchez, and Weitao Yang. “Assessment and formal properties of exchange-correlation functionals constructed from the adiabatic connection.” The Journal of Chemical Physics 127, no. 3 (July 2007): 034101. https://doi.org/10.1063/1.2749510.Full Text
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Hu, Hao, Zhenyu Lu, Marcus Elstner, Jan Hermans, and Weitao Yang. “Simulating water with the self-consistent-charge density functional tight binding method: from molecular clusters to the liquid state.” The Journal of Physical Chemistry. A 111, no. 26 (July 2007): 5685–91. https://doi.org/10.1021/jp070308d.Full Text
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Heaton-Burgess, Tim, Felipe A. Bulat, and Weitao Yang. “Optimized effective potentials in finite basis sets.” Physical Review Letters 98, no. 25 (June 2007): 256401. https://doi.org/10.1103/physrevlett.98.256401.Full Text
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Cohen, Aron J., Paula Mori-Sánchez, and Weitao Yang. “Development of exchange-correlation functionals with minimal many-electron self-interaction error.” The Journal of Chemical Physics 126, no. 19 (May 2007): 191109. https://doi.org/10.1063/1.2741248.Full Text
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Ke, San-Huang, Harold U. Baranger, and Weitao Yang. “Role of the exchange-correlation potential in ab initio electron transport calculations.” The Journal of Chemical Physics 126, no. 20 (May 2007): 201102. https://doi.org/10.1063/1.2743004.Full Text
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Hu, Hao, Zhenyu Lu, and Weitao Yang. “QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate Isomerase.” Journal of Chemical Theory and Computation 3, no. 2 (March 2007): 390–406. https://doi.org/10.1021/ct600240y.Full Text
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Hu, H., Z. Lu, and W. Yang. “Fitting molecular electrostatic potentials from quantum mechanical calculations.” Journal of Chemical Theory and Computation 3 (2007): 1004–13.
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Ke, S. H., H. U. Baranger, and W. Yang. “Role of the exchange-correlation potential in ab initio electron transport calculations.” Journal of Chemical Physics 126 (2007): 201102/1-201102/4.
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Keinan, Shahar, Xiangqian Hu, David N. Beratan, and Weitao Yang. “Designing molecules with optimal properties using the linear combination of atomic potentials approach in an AM1 semiempirical framework.” The Journal of Physical Chemistry. A 111, no. 1 (January 2007): 176–81. https://doi.org/10.1021/jp0646168.Full Text
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Wang, W., J. Qiao, L. D. Wang, L. A. Duan, D. Q. Zhang, W. T. Yang, and Y. Qiu. “Synthesis, structures, and optical properties of cadmium iodide/phenethylamine hybrid materials with controlled structures and emissions.” Inorganic Chemistry 46 (2007): 10252–60.
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Heaton-Burgess, Tim, Paul Ayers, and Weitao Yang. “Spin-potential functional formalism for current-carrying noncollinear magnetic systems.” Physical Review Letters 98, no. 3 (January 2007): 036403. https://doi.org/10.1103/physrevlett.98.036403.Full Text
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Hori, T., H. Takahashi, S. I. Furukawa, M. Nakano, and W. Yang. “Computational study on the relative acidity of acetic acid by the qm/mm method combined with the theory of energy representation.” Journal of Physical Chemistry B, no. 111 (2007): 581–88.
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Ke, S. H., H. U. Baranger, and W. Yang. “Development of ab initio calculation for electron transport and the effects of lead and contact structures in molecular electronics.” Journal of Computational and Theoretical Nanoscience 3, no. 5 (December 29, 2006): 819–23. https://doi.org/10.1166/jctn.2006.022.Full Text
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Burger, Steven K., and Weitao Yang. “Automatic integration of the reaction path using diagonally implicit Runge-Kutta methods.” The Journal of Chemical Physics 125, no. 24 (December 2006): 244108. https://doi.org/10.1063/1.2402166.Full Text
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Ping, L., W. Yang, L. C. Pedersen, M. Negishi, and L. G. Pedersen. “Searching for the minimum energy path in the sulfuryl transfer reaction catalyzed by human estrogen sulfotransferase: Role of enzyme dynamics.” International Journal of Quantum Chemistry 106, no. 14 (November 15, 2006): 2981–98. https://doi.org/10.1002/qua.21123.Full Text
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Champagne, Benoît, Felipe A. Bulat, Weitao Yang, Sean Bonness, and Bernard Kirtman. “Density functional theory investigation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains: treatment of exact exchange and role of correlation.” The Journal of Chemical Physics 125, no. 19 (November 2006): 194114. https://doi.org/10.1063/1.2388262.Full Text
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Mori-Sánchez, Paula, Aron J. Cohen, and Weitao Yang. “Many-electron self-interaction error in approximate density functionals.” The Journal of Chemical Physics 125, no. 20 (November 2006): 201102. https://doi.org/10.1063/1.2403848.Full Text
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Lu, Zhenyu, Hao Hu, Weitao Yang, and Piotr E. Marszalek. “Simulating force-induced conformational transitions in polysaccharides with the SMD replica exchange method.” Biophysical Journal 91, no. 6 (September 2006): L57–59. https://doi.org/10.1529/biophysj.106.090324.Full Text
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Zhang, Qingmin, Zhenyu Lu, Hao Hu, Weitao Yang, and Piotr E. Marszalek. “Direct detection of the formation of V-amylose helix by single molecule force spectroscopy.” Journal of the American Chemical Society 128, no. 29 (July 2006): 9387–93. https://doi.org/10.1021/ja057693+.Full Text
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Ayers, Paul W., and Weitao Yang. “Legendre-transform functionals for spin-density-functional theory.” The Journal of Chemical Physics 124, no. 22 (June 2006): 224108. https://doi.org/10.1063/1.2200884.Full Text
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Burger, Steven K., and Weitao Yang. “A combined explicit-implicit method for high accuracy reaction path integration.” The Journal of Chemical Physics 124, no. 22 (June 2006): 224102. https://doi.org/10.1063/1.2202830.Full Text
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Ke, San-Huang, Weitao Yang, and Harold U. Baranger. “Nanotube-metal junctions: 2- and 3-terminal electrical transport.” The Journal of Chemical Physics 124, no. 18 (May 2006): 181102. https://doi.org/10.1063/1.2200356.Full Text
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Liu, Rui, San-Huang Ke, Harold U. Baranger, and Weitao Yang. “Negative differential resistance and hysteresis through an organometallic molecule from molecular-level crossing.” Journal of the American Chemical Society 128, no. 19 (May 2006): 6274–75. https://doi.org/10.1021/ja057054z.Full Text
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Mori-Sánchez, Paula, Aron J. Cohen, and Weitao Yang. “Self-interaction-free exchange-correlation functional for thermochemistry and kinetics.” The Journal of Chemical Physics 124, no. 9 (March 2006): 91102. https://doi.org/10.1063/1.2179072.Full Text
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Wang, Mingliang, Xiangqian Hu, David N. Beratan, and Weitao Yang. “Designing molecules by optimizing potentials.” Journal of the American Chemical Society 128, no. 10 (March 2006): 3228–32. https://doi.org/10.1021/ja0572046.Full Text
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Wang, Mingliang, Zhenyu Lu, and Weitao Yang. “Nuclear quantum effects on an enzyme-catalyzed reaction with reaction path potential: proton transfer in triosephosphate isomerase.” The Journal of Chemical Physics 124, no. 12 (March 2006): 124516. https://doi.org/10.1063/1.2181145.Full Text
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Hori, T., H. Takahashi, M. Nakano, T. Nitta, and W. Yang. “A QM/MM study combined with the theory of energy representation: Solvation free energies for anti/syn acetic acids in aqueous solution.” Chemical Physics Letters 419, no. 1–3 (February 15, 2006): 240–44. https://doi.org/10.1016/j.cplett.2005.11.096.Full Text
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Burger, Steven K., and Weitao Yang. “Quadratic string method for determining the minimum-energy path based on multiobjective optimization.” The Journal of Chemical Physics 124, no. 5 (February 2006): 054109. https://doi.org/10.1063/1.2163875.Full Text
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Cisneros, G Andrés, Min Wang, Peter Silinski, Michael C. Fitzgerald, and Weitao Yang. “Theoretical and experimental determination on two substrates turned over by 4-oxalocrotonate tautomerase.” The Journal of Physical Chemistry. A 110, no. 2 (January 2006): 700–708. https://doi.org/10.1021/jp0543328.Full Text
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Liu, Rui, San-Huang Ke, Weitao Yang, and Harold U. Baranger. “Organometallic molecular rectification.” The Journal of Chemical Physics 124, no. 2 (January 2006): 024718. https://doi.org/10.1063/1.2141955.Full Text
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Sohn, Jungsan, Jerry M. Parks, Gregory Buhrman, Paul Brown, Kolbrun Kristjánsdóttir, Alexias Safi, Herbert Edelsbrunner, Weitao Yang, and Johannes Rudolph. “Experimental validation of the docking orientation of Cdc25 with its Cdk2-CycA protein substrate.” Biochemistry 44, no. 50 (December 2005): 16563–73. https://doi.org/10.1021/bi0516879.Full Text
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Wu, Qin, Aron J. Cohen, and Weitao Yang. “Analytic energy gradients of the optimized effective potential method.” The Journal of Chemical Physics 123, no. 13 (October 2005): 134111. https://doi.org/10.1063/1.1989310.Full Text
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Liu, Rui, San-Huang Ke, Harold U. Baranger, and Weitao Yang. “Organometallic spintronics: dicobaltocene switch.” Nano Letters 5, no. 10 (October 2005): 1959–62. https://doi.org/10.1021/nl0513380.Full Text
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Ke, San-Huang, Harold U. Baranger, and Weitao Yang. “Models of electrodes and contacts in molecular electronics.” The Journal of Chemical Physics 123, no. 11 (September 2005): 114701. https://doi.org/10.1063/1.1993558.Full Text
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Mori-Sánchez, P., Q. Wu, and W. Yang. “Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: success and failure.” The Journal of Chemical Physics 123, no. 6 (August 8, 2005): 62204.
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Mori-Sánchez, Paula, Qin Wu, and Weitao Yang. “Orbital-dependent correlation energy in density-functional theory based on a second-order perturbation approach: success and failure.” The Journal of Chemical Physics 123, no. 6 (August 2005): 62204. https://doi.org/10.1063/1.1904584.Full Text
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Bulat, Felipe A., Alejandro Toro-Labbé, Benoît Champagne, Bernard Kirtman, and Weitao Yang. “Density-functional theory (hyper)polarizabilities of push-pull pi-conjugated systems: treatment of exact exchange and role of correlation.” The Journal of Chemical Physics 123, no. 1 (July 2005): 014319. https://doi.org/10.1063/1.1926275.Full Text
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Hu, Hao, and Weitao Yang. “Dual-topology/dual-coordinate free-energy simulation using QM/MM force field.” The Journal of Chemical Physics 123, no. 4 (July 2005): 041102. https://doi.org/10.1063/1.1990113.Full Text
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Getty, S. A., C. Engtrakul, L. Wang, R. Liu, S. H. Ke, H. U. Baranger, W. Yang, M. S. Fuhrer, and L. R. Sita. “Near-perfect conduction through a ferrocene-based molecular wire.” Physical Review B Condensed Matter and Materials Physics 71, no. 24 (June 15, 2005). https://doi.org/10.1103/PhysRevB.71.241401.Full Text
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Cisneros, G Andrés, Haiyan Liu, Zhenyu Lu, and Weitao Yang. “Reaction path determination for quantum mechanical/molecular mechanical modeling of enzyme reactions by combining first order and second order "chain-of-replicas" methods.” The Journal of Chemical Physics 122, no. 11 (March 2005): 114502. https://doi.org/10.1063/1.1860560.Full Text
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Ke, San-Huang, Harold U. Baranger, and Weitao Yang. “Contact atomic structure and electron transport through molecules.” The Journal of Chemical Physics 122, no. 7 (February 2005): 074704. https://doi.org/10.1063/1.1851496.Full Text
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Bulat, Felipe A., Alejandro Toro-Labbe, Benoit Champagne, Bernard Kirtman, and Weitao Yang. “Dft (hyper)polarizabilities of push-pull pi-conjugated systems, treatment of exact exchange and role correlation.” J. Chem. Phys. 123 (2005): 014319/1-014319/7.
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Ke, San-Huang, Harold Baranger, and Weitao Yang. “"Contact Atomic Structure and Electron Transport Through Molecules".” J. Chem. Phys. 122 (2005): 114502/1-114502/7.
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Ulmo, Dennis, Hong Jiang, Weitao Yang, and Harold Baranger. “"Landau Fermi Liquid Picture of Spin Density Functional Theory: Strutinsky Approach to Quantum Dots".” Phys. Rev. B., Rapid Communication 71 (2005): 201310/1-201310/4.
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Wu, Qin, Aron J. Cohen, and Weitao Yang. “Analytic energy gradients of the optimized effective potential method.” J. Chem. Phys. 123, no. 134111/1-134111/10 (2005).
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Jiang, H., D. Ullmo, W. Yang, and H. U. Baranger. “Scrambling and Gate Effects in Realistic Quantum Dots.” Phys. Rev. B 71 (2005): 085313.Link to Item
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Ke, S. H., H. U. Baranger, and W. Yang. “Electron Transport Through Molecules: Gate Induced Polarization and Potential Shift.” Phys. Rev. B 71 (2005): 113401.Link to Item
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Liu, Rui, San-Huang Ke, Harold U. Baranger, and Weitao Yang. “Intermolecular effect in molecular electronics.” The Journal of Chemical Physics 122, no. 4 (January 2005): 44703. https://doi.org/10.1063/1.1825377.Full Text
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Ullmo, D., H. Jiang, W. Yang, and H. U. Baranger. “Interactions and Broken Time-Reversal Symmetry in Chaotic Quantum Dots.” Phys. Rev. B 71 (2005): 201310(R).Link to Item
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Wu, Qin, Aron J. Cohen, and Weitao Yang. “Excitation energies from time-dependent density functional theory with accurate exchange-correlation potentials.” Mol. Phys. 103 (2005): 711–17.
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Ke, San-Huang, Harold U. Baranger, and Weitao Yang. “Molecular conductance: chemical trends of anchoring groups.” Journal of the American Chemical Society 126, no. 48 (December 2004): 15897–904. https://doi.org/10.1021/ja047367e.Full Text
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Goj, L. A., G. A. Cisneros, W. Yang, and R. A. Widenhoefer. “Erratum: "Dramatic effect of homoallylic substitution on the rate of palladium-catalyzed diene cycloisomerization" (Journal of Organometallic Chemistry (2003) vol. 687 (498-507) 10.1016/j.jorganchem.2003.09.046).” Journal of Organometallic Chemistry 689, no. 17 (September 1, 2004): 2845. https://doi.org/10.1016/j.jorganchem.2004.06.001.Full Text
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Jiang, Hong, and Weitao Yang. “Conjugate-gradient optimization method for orbital-free density functional calculations.” The Journal of Chemical Physics 121, no. 5 (August 2004): 2030–36. https://doi.org/10.1063/1.1768163.Full Text
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Lu, Zhenyu, Wieslaw Nowak, Gwangrog Lee, Piotr E. Marszalek, and Weitao Yang. “Elastic properties of single amylose chains in water: a quantum mechanical and AFM study.” Journal of the American Chemical Society 126, no. 29 (July 2004): 9033–41. https://doi.org/10.1021/ja031940x.Full Text
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Lu, Zhenyu, and Weitao Yang. “Reaction path potential for complex systems derived from combined ab initio quantum mechanical and molecular mechanical calculations.” The Journal of Chemical Physics 121, no. 1 (July 2004): 89–100. https://doi.org/10.1063/1.1757436.Full Text
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Wang, Mingliang, Zhenyu Lu, and Weitao Yang. “Transmission coefficient calculation for proton transfer in triosephosphate isomerase based on the reaction path potential method.” The Journal of Chemical Physics 121, no. 1 (July 2004): 101–7. https://doi.org/10.1063/1.1757437.Full Text
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Cisneros, G Andrés, Min Wang, Peter Silinski, Michael C. Fitzgerald, and Weitao Yang. “The protein backbone makes important contributions to 4-oxalocrotonate tautomerase enzyme catalysis: understanding from theory and experiment.” Biochemistry 43, no. 22 (June 2004): 6885–92. https://doi.org/10.1021/bi049943p.Full Text
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Feng, Huasheng, Jiang Bian, Lemin Li, and Weitao Yang. “An efficient method for constructing nonorthogonal localized molecular orbitals.” The Journal of Chemical Physics 120, no. 20 (May 2004): 9458–66. https://doi.org/10.1063/1.1691396.Full Text
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Xie, Li, Haiyan Liu, and Weitao Yang. “Adapting the nudged elastic band method for determining minimum-energy paths of chemical reactions in enzymes.” The Journal of Chemical Physics 120, no. 17 (May 2004): 8039–52. https://doi.org/10.1063/1.1691404.Full Text
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Yang, Weitao, Paul W. Ayers, and Qin Wu. “Potential functionals: dual to density functionals and solution to the v-representability problem.” Physical Review Letters 92, no. 14 (April 2004): 146404. https://doi.org/10.1103/physrevlett.92.146404.Full Text
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Liu, Hiayan, Zhenyu Lu, G Andres Cisneros, and Weitao Yang. “"Parallel Iterative Reaction Path Optimization in ab initio Quantum Mechanical/Molecular Mechanical Modeling of Enzyme Reaction".” J. Chem. Phys. 121 (2004): 697–706.
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Lu, Zhenyu, Wieslaw Nowak, Gwangrog Lee, Piotr Marszalek, and Wietao Yang. “"Elastic Properties of Single Amylose Chains in Water".” J. Am. Chem. Soc. 126 (2004): 9033–41.
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Lu, Zhenyu, and Weitao Yang. “"Reaction Path Potential for Complex Systems Derived From ab initioqm/mm Calculations".” J. Chem. Phys. 121 (2004): 89–100.
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Wang, Mingliang, Zhenyu Lu, and Weitao Yang. “"Transmission Coefficient Calculation for Proton Transfer in Triosephosphate Isomerase on the Reaction Path Potential Generated from ab initio qm/mm Calculations".” J. Chem. Phys. 121 (2004): 101–7.
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Cohen, Aron, Qin Wu, and Weitao Yang. “"Calculation of Nuclear Magnetic Resonance Sheilding Constants Using Potential Based Methods" (Accepted).” Chem. Phys. Lett., 2004.
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Jiang, H., D. Ullmo, W. Yang, and H. U. Baranger. “Electron-Electron Interactions in Isolated and Realistic Quantum Dots: A Density Functional Theory Study.” Phys. Rev. B 69 (2004): 235326.Link to Item
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Ke, S. H., H. U. Baranger, and W. Yang. “Electron Transport Through Molecules: Self-Consistent and Non-Self-Consistent Approaches.” Phys. Rev. B 70 (2004): 085410.Link to Item
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Ullmo, D., H. Jiang, W. Yang, and H. U. Baranger. “Landau Fermi Liquid Picture of Spin Density Functional Theory: Strutinsky Approach to Quantum Dots.” Phys. Rev. B 70 (2004): 205309.Link to Item
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WU, Q. I. N., and W. E. I. T. A. O. YANG. “ALGEBRAIC EQUATION AND ITERATIVE OPTIMIZATION FOR THE OPTIMIZED EFFECTIVE POTENTIAL IN DENSITY FUNCTIONAL THEORY.” Journal of Theoretical and Computational Chemistry 02, no. 04 (December 2003): 627–38. https://doi.org/10.1142/s0219633603000690.Full Text
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Jiang, Hong, H. U. Baranger, and W. Yang. “Density Functional Theory Simulation of Large Quantum Dots.” Phys. Rev. B 68 (October 24, 2003): 165337–165337. https://doi.org/10.1103/PhysRevB.68.165337.Full Text Link to Item
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Ke, San-Huang, Harold U. Baranger, and Weitao Yang. “Addition energies of fullerenes and carbon nanotubes as quantum dots: the role of symmetry.” Physical Review Letters 91, no. 11 (September 2003): 116803. https://doi.org/10.1103/physrevlett.91.116803.Full Text
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Cisneros, G Andrés, Haiyan Liu, Yingkai Zhang, and Weitao Yang. “Ab initio QM/MM study shows there is no general acid in the reaction catalyzed by 4-oxalocrotonate tautomerase.” Journal of the American Chemical Society 125, no. 34 (August 2003): 10384–93. https://doi.org/10.1021/ja029672a.Full Text
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Jiang, Hong, Harold U. Baranger, and Weitao Yang. “Desnity functional theory simulation of large quantum dots.” Phys. Rev. B. 68 (2003).
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Laurel A Goj, Andr, Andr 233, S Cisneros Weitao Yang, and Ross A. Widenhoefer. “Dramatic effect of homoallylic substitution on the rate of palladiumcatalyzed diene cycloisomerization.” Organometallic Chemistry 687 (2003): 498–507.
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Mori-Sanchez, Paula, Qin Wu, and Weitao Yang. “Accurate polymer polarizabilities with exact exchange density functional theory.” J. Chem. Phys. 119, no. 21 (2003): 11001–4.
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Wu, Qin, and Weitao Yang. “A direct optimization method for calculating density functionals and exchange correlation potentials from electron densities.” J. Chem. Phys. 118, no. 6 (2003): 2498–2509.
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Hasegawa, Jun ya, Mayumi Ishida, Hiroshi Nakatsuji, Zhenyu Lu, and Weitao Yang. “Energetics of the electron transfer from bacteriopheophytin to ubiquinone in the photosynthetic reaction center for Rhodopseudomonas Viridis: Theoretical study.” J. Phys. Chem. B. 107 (2003): 838–47.
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Jiang, Hong, Harold U. Baranger, and Weitao Yang. “Spin and conductance-peak-spacing distributions in large quantum dots: a density-functional theory study.” Physical Review Letters 90, no. 2 (January 2003): 026806. https://doi.org/10.1103/physrevlett.90.026806.Full Text
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Wu, Qin, Paul W. Ayers, and Weitao Yang. “Density functional theory calculations with correct long range potentials.” J. Chem. Phys. 119 (2003): 2978–90.
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Yang, Weitao, and Qin Wu. “Direct method for optimized effective potentials in density-functional theory.” Physical Review Letters 89, no. 14 (September 2002): 143002. https://doi.org/10.1103/physrevlett.89.143002.Full Text
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Yang, Wei, Hsiau-Wei Lee, Homme Hellinga, and Jenny J. Yang. “Structural analysis, identification, and design of calcium-binding sites in proteins.” Proteins 47, no. 3 (May 15, 2002): 344–56. https://doi.org/10.1002/prot.10093.Full Text Link to Item
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Cisneros, G. A., H. Y. Liu, Y. K. Zhang, and W. T. Yang. “QM/MM study of the reaction mechanism of 4-oxalocrotonate tautomerase.” Abstracts of Papers of the American Chemical Society 223 (April 7, 2002): C78–C78.Link to Item
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Lu, Z. Y., H. Y. Liu, and W. T. Yang. “A QM/MM study on the structure and catalysis mechanism of PDE4B.” Abstracts of Papers of the American Chemical Society 223 (April 7, 2002): C76–C76.Link to Item
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Yang, W. T., Y. K. Zhang, and H. Y. Liu. “Developments and applications of a DFT QM/MM free energy method for simulation of chemical reactions in enzymes.” Abstracts of Papers of the American Chemical Society 223 (April 7, 2002): C89–C89.Link to Item
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Wu, Q., and W. Yang. “Empirical correction to density functional theory for van der Waals interactions.” Journal of Chemical Physics 116, no. 2 (January 8, 2002): 515–24. https://doi.org/10.1063/1.1424928.Full Text
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Liu, H., M. Elstner, E. Kaxiras, T. Frauenheim, J. Hermans, and W. Yang. “Quantum mechanics simulation of protein dynamics on long timescale.” Proteins 44, no. 4 (September 2001): 484–89. https://doi.org/10.1002/prot.1114.Full Text
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Baik, Mu-Hyun, Joel S. Silverman, Ivana V. Yang, Patricia A. Ropp, Veronika A. Szalai, Weitao Yang, and H Holden Thorp. “Using Density Functional Theory To Design DNA Base Analogues with Low Oxidation Potentials.” The Journal of Physical Chemistry B 105, no. 27 (2001): 6437–44.
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Enkvist, C., Y. Zhang, and W. Yang. “Density functional study of a weakly hydrogen-bonded benzene-ammonia complex: The importance of the exchange functional.” International Journal of Quantum Chemistry 79, no. 5 (September 1, 2000): 325–29. https://doi.org/10.1002/1097-461X(2000)79:5<325::AID-QUA6>3.0.CO;2-B.Full Text
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Liu, H., Y. Zhang, and W. Yang. “How is the active site of enolase organized to catalyze two different reaction steps?” Journal of the American Chemical Society 122, no. 28 (July 19, 2000): 6560–70. https://doi.org/10.1021/ja9936619.Full Text
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Yang, W., Y. Zhang, and P. W. Ayers. “Degenerate ground states and a fractional number of electrons in density and reduced density matrix functional theory.” Physical Review Letters 84, no. 22 (May 2000): 5172–75. https://doi.org/10.1103/physrevlett.84.5172.Full Text
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Enkvist, Christer, Yingkai Zhang, and Weitao Yang. “Density Functional Study of A Weakly Hydrogen Bonded System: the Benzene-Ammonia Complex.” The International Journal of Quantum Chemistry 79 (2000): 325–29.
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Liu, Haiyan, Yingkai Zhang, and Weitao Yang. “How is the active-site of enolase organized to achieve overall efficiency in catalyzing a two step reaction.” J. Am. Chem. Soc. 122 (2000): 6560.
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Liu, Shubin, Jose M. Perez-Jorda, and Weitao Yang. “Nonothorgonal Localized Molecular Orbitals in Electronic Structure Theory.” J. Chem. Phys. 112 (2000): 1634–44.
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Zhang, Y., and W. Yang. “Perspective on "Density-functional theory for fractional particle number: Derivative discontinuities of the energy".” Theoretical Chemistry Accounts 103, no. 3–4 (January 1, 2000): 346–48. https://doi.org/10.1007/s002149900021.Full Text
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Zhang, Yingkai, Haiyan Liu, and Weitao Yang. “Free energy calculation on enzyme reactions with an efficient iterative procedure to determine minimum energy paths on a combined ab initio QM/MM potential energy surface.” J. Chem. Phys. 112 (2000): 3483–92.
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Little, Stephen B., James R. Rabinowitz, Pan Wei, and Weitao Yang. “A comparison of calculated and experimental geometries of crowded polycyclic aromatic hydrocarbons and their metabolites.” Polycyclic Aromatic Compounds 14 (2000): 53–61.
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Zhang, Y., T. S. Lee, and W. Yang. “A pseudobond approach to combining quantum mechanical and molecular mechanical methods.” Journal of Chemical Physics 110, no. 1 (December 1, 1999): 46–54. https://doi.org/10.1063/1.478083.Full Text
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Lewis, James P., Shubin Liu, Taisung Lee, and Weitao Yang. “A linear-scaling quantum mechanical investigation of cytidine deaminase.” J. Comp. Phys. 151 (1999): 242–63.
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Zhang, Yingkai, Taisung Lee, and Weitao Yang. “A psuedo-bond approach to combining quantum mechanical and molecular mechanical methods.” J. Chem. Phys. 110 (1999): 46–54.
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Yang, W. T., M. Levy, and S. Trickey. “Special issue: Symposium on density functional and applications (Part I of II) - Introduction.” International Journal of Quantum Chemistry 69, no. 3 (August 15, 1998): 227–227.Link to Item
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Acker, J. C., L. B. Marks, D. P. Spencer, W. Yang, M. A. Avery, R. K. Dodge, G. L. Rosner, and M. W. Dewhirst. “Serial in vivo observations of cerebral vasculature after treatment with a large single fraction of radiation.” Radiat Res 149, no. 4 (April 1998): 350–59.Link to Item
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Lewis, J. P., C. W. Carter, J. Hermans, W. Pan, T. S. Lee, and W. T. Yang. “Quantum mechanical methods for large biomolecular systems: Applications in the study of the cytidine deaminase enzyme.” Biophysical Journal 74, no. 2 (February 1, 1998): A132–A132.Link to Item
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Lee, Tai-Sung, and Weitao Yang. “A frozen density matrix approach for electronic structure calculations.” Int. J. Quantum Chem. 69 (1998): 397–404.
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Yang, Weitao, Mel Levy, and S. Trickey. “Symposium on density functional and applications (part 1 of ii) - introduction.” Int. J. Quantum Chem. 69 (1998): 227.
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Zhang, Y., and W. Yang. “Comment on “generalized gradient approximation made simple”.” Physical Review Letters 80, no. 4 (January 1, 1998): 890. https://doi.org/10.1103/PhysRevLett.80.890.Full Text
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Zhang, Yingkai, and Weitao Yang. “A challenge for density functionals: Self-interaction error increases for systems with a nonintegar number of electrons.” J. Chem. Phys. 109 (1998): 2604–8.
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Jos, Henry, M. P. 233, M. P. 233rez-Jord, M. P. 225, and Yang Weitao. “On the scaling of multiple methods for particle-particle interactions.” Chem. Phys. Lett. 282 (1998): 71–78.
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Lee, Tai-Sung, James P. Lewis, and Weitao Yang. “Linear-scaling quantum mechanical calculations of biological molecules: The divide-and-conquer approach.” Computational Materials Science 12 (1998): 259–77.
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Lewis, James P., James P. Jr, Charles W. Carter, Jan Hermans, Wei Pan, Tai-Sung Lee, and Weitao Yang. “Active species for the ground-state complex of cytidine deaminase: A linear-scaling quantum mechanical investigation.” J. Am. Chem. Soc. 120 (1998): 5407–10.
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Pan, Wei, Tai-Sung Lee, and Weitao Yang. “A parallel implementation of divide-and-conquer semiempirical quantum chemistry calculations.” J. Comp. Chem. 19 (1998): 1101–7.
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Weitao Yang, J. “Generalized adiabatic connections in density functional theory.” J. Chem. Phys. 109 (1998): 10107–10.
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York, Darrin, Taisung Lee, and Weitao Yang. “Quantum mechanical treatment of biological macro-molecules in solution using linear-scaling electronic structure methods.” Phys. Rev. Lett. 80 (1998): 5011–14.
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Zhang, Yingkai, Wei Pan, and Weitao Yang. “Describing van der waals interaction in diatomic molecules with generalized gradient approximations: the role of the exchange functional.” J. Chem. Phys. 107 (1997): 7921–25.
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Jos, Y. T., M. P. 233, M. P. 233rez-Jord, M. P. 225, and Yang Weitao. “Fast evaluation of the coulomb energy for electron densities.” J. Chem. Phys. 107 (1997): 1218–26.
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Pan, Wei, Tianhai Zhu, and Weitao Yang. “First-principles study of the structural and electronic properties of ethylene adsorption on si(100)-(2x1) surface.” J. Chem. Phys. 107 (1997): 3981–85.
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Weitao Yang, Maryoris Elisa Soto. “Absolute energy minimum princples for linear-scaling electronic structure calculations.” Phys. Rev. B. 56 (1997): 9294–97.
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Zhu, Tianhai, Wei Pan, and Weitao Yang. “Divide-and-conquer calculations for clean surfaces and surface adsorption.” Theo. Chem. Acc. 96 (1997): 2–6.
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York, Darrin, Tai-Sung Lee, and Weitao Yang. “Quantum mechanical study of aqueous polarization effects on biological macromolecules.” J. Am. Chem. Soc. Comm. 118 (1996): 10940–41.
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Zhu, Tianhai, Wei Pan, and Weitao Yang. “Structure of solid-state systems from embedded-cluster calculations: a divide-and-conquer approach.” Phys. Rev. B. 53 (1996): 12713–24.
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Jos, W. T., M. P. 233, M. P. 233rez-Jord, M. P. 225, and Yang Weitao. “A concise redefinition of the solid spherical harmonics and its use in fast multipole methods.” J. Chem. Phys. 104, no. 20 (1996): 8003–6.
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Lee, Tai-Sung, Darrin York, and Weitao Yang. “Linear-scaling semiemperical quantum calculations for macromolecules.” J. Chem. Phys. 105 (1996): 2744–50.
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Ni, Haihong, Darrin York, Lee Bartolotti, Richard Wells, and Weitao Yang. “Density functional study of the geometries, stabilities and bond energies of iii-v(13-15) four-membered ring compounds.” J. Am. Chem. Soc. 118 (1996): 5732–36.
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York, Darrin, Tai-Sung Lee, and Weitao Yang. “Parameterization and efficient implementation of a solvent model for linear-scaling semiemperical quantum mechanical calculations of biological macro-molecules.” Chem. Phys. Lett. 263 (1996): 297–304.
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York, Darrin, and Weitao Yang. “A chemical equalization method for molecular simulations.” J. Chem. Phys. 104 (1996): 159–72.
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Pan, Wei, and Weitao Yang. “Structure and stability of molybdenum carbide clusters (moc4)n(n = 1to4) and their anions.” Phys. Rev. B. 51 (1995): 7224–30.
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Parr, R. G., and Weitao Yang. “Density-functional theory of the electronic structure of molecules.” Ann. Rev. Phys. Chem. 46 (1995): 701–28.
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Yang, Weitao, and Tai-Sung Lee. “A density-matrix divide-and-conquer approach for electronic structure calculations of large molecules.” J. Chem. Phys. 103 (1995): 5674–78.
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Jos, M., M. P. 233, M. P. 233rez-Jord, M. P. 225, and Yang Weitao. “An algorithm for 3d numerical integration that scales linearly with the size of the molecule.” Chem. Phys. Lett. 241 (1995): 469–76.
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Jos, W. T., M. P. 233, M. P. 233rez-Jord, M. P. 225, and Yang Weitao. “A simple o(n log n) algorithm for the rapid evaluation of particle-particle interactions.” Chem. Phys. Lett. 247 (1995): 484–90.
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Lee, Taisung, Darrin York, and Weitao Yang. “A new definition of atomic charges based on a variational principle for the electrostatic potential energy.” J. Chem. Phys. 102 (1995): 7549–56.
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York, Darrin M., Weitao Yang, Hsing Lee, Tom Darden, and Lee Pedersen. “Towards the accurate modeling of dna: the importance of long range electrostatistics.” J. Am. Chem. Soc. 117 (1995): 5001–2.
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Zhao, Qingsheng, and Weitao Yang. “Analytical energy gradients and geometry optimization in the divide-and-conquer method for large molecules.” J. Chem. Phys. 102 (1995): 9598–9603.
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Lu, Jian Ping, and Weitao Yang. “The shape of large single- and multiple-shell fullerenes.” Phys. Rev. B. 49 (1994): 11421–24.
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Zhu, T., and W. Yang. “Structure of the ammonia dimer studied by density functional theory.” International Journal of Quantum Chemistry 49, no. 5 (January 1, 1994): 613–23. https://doi.org/10.1002/qua.560490507.Full Text
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York, D., and W. Yang. “The fast fourier poisson method for calculating ewald sums.” J. Chem. Phys. 101, no. 4 (1994): 3298–3300.
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Bemish, R. J., P. A. Block, L. G. Pedersen, Weitao Yang, and R. E. Miller. “The ar-c2h2 inter-molecular potential from high resolution spectroscopy and ab initio theory: A case for multi-center interactions.” J. Chem. Phys. 99 (1993): 8593–98.
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Bemish, R. J., P. A. Block, L. G. Pedersen, Y. Weitao, and R. E. Miller. “The Ar-C2H2 intermolecular potential from high resolution spectroscopy and ab initio theory: A case for multicenter interactions.” The Journal of Chemical Physics 99, no. 11 (1993): 8585–98.
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Bemish, R. J., P. A. Block, L. G. Pedersen, Y. Weitao, and R. E. Miller. “The Ar-C2H2 intermolecular potential from high resolution spectroscopy and ab initio theory: A case for multicenter interactions.” The Journal of Chemical Physics 99, no. 11 (January 1, 1993): 8585–98. https://doi.org/10.1063/1.465582.Full Text
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York, Darrin, Jian Ping Lu, and Weitao Yang. “Density-functional calculations of the structure and stability of c240.” Phys. Rev. B. 49 (1993): 8526–28.
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Zhu, T., C. Lee, and W. Yang. “Erratum: Examination of several exchange-correlation energy functionals by accurate self-consistent atomic calculations (Journal of Chemical Physics (1993) 98 (4814)).” The Journal of Chemical Physics 99, no. 5 (January 1, 1993): 4239. https://doi.org/10.1063/1.466236.Full Text
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Lee, Chengteh, George Fitzgerald, and Weitao Yang. “Nonlocal density functional calculations: Comparison of two implementation schemes.” J. Chem. Phys. 98 (1993): 2971–74.
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Zhu, Tianhai, Chengteh Lee, and Weitao Yang. “Examination of several exchange-correlation energy functionals by accurate self-consistent atomic calculations.” J. Chem. Phys. 98 (1993): 4814–21.
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Crawford, T. D., and W. Yang. “The Hartley basis functions and transform: alternatives to plane waves and the Fourier transform.” Chemical Physics Letters 192, no. 1 (April 24, 1992): 45–48. https://doi.org/10.1016/0009-2614(92)85425-A.Full Text
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Lee, C., and W. Yang. “The divideâandâconquer densityâfunctional approach: Molecular internal rotation and density of states.” Journal of Chemical Physics 96, no. 3 (February 1, 1992): 2408–11. https://doi.org/10.1063/1.462039.Full Text
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Weitao Yang, J. G. “Electron density as the basic variable: a divide-and-conquer approach to the ab initio computation of large molecules.” J. Mol. Struc./Theochem 255 (1992): 461–79.
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Weitao Yang, K. V. “Direct calculation of electron density in density-functional theory: implementation for benzene and a tetrapeptide.” Phys. Rev. A. 44 (1991): 7823–26.
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Weitao Yang, M. W. “Direct calculation of electron density in density-functional theory.” Phys. Rev. Lett. 66 (1991): 1438–41.
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Weitao Yang, R. P. “A local projection method for the linear combination of atomic orbital implementation of density-functional theory.” J. Chem. Phys. 94 (1991): 1208.
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Yang, W. “Integral Formulation of Density-Functional Theory.” Advances in Quantum Chemistry 21, no. C (January 1, 1990): 293–302. https://doi.org/10.1016/S0065-3276(08)60601-2.Full Text
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Morrison, Robert C., Weitao Yang, Robert G. Parr, and Chengteh Lee. “Approximate density matrices and wigner distribution functions from density, kinetic energy density and idempotency constraints.” Int. J. Quantum Chem. 38 (1990): 819.
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Yang, Weitao, and Andrew C. Peet. “A method for calculating vibrational bound states by iterative solution of the collocation equations constructed from localized basis sets.” J. Chem. Phys. 92 (1990): 522.
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Peet, A. C., and W. Yang. “The collocation method for calculating vibrational bound states of molecular systems - with application to Ar-HCl.” The Journal of Chemical Physics 90, no. 3 (January 1, 1989): 1746–51. https://doi.org/10.1063/1.456068.Full Text
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Peet, Andrew C., and Weitao Yang. “An adapted form of the collocation method for calculating energy levels of rotating atom-diatom complexes.” J. Chem. Phys. 91 (1989): 6598.
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Yang, Weitao, Andrew C. Peet, and William H. Miller. “A collocation approach for quantum scattering based on the s-matrix version of the kohn variational principle.” J. Chem. Phys. 91 (1989): 7537.
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Yang, Weitao, and William H. Miller. “Block lanczos approach combined with matrix continued fraction for the s-matrix kohn variational principle in quantum scattering.” J. Chem. Phys. 91 (1989): 3504.
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Yang, W., and A. C. Peet. “The collocation method for bound solutions of the Schrödinger equation.” Chemical Physics Letters 153, no. 1 (December 2, 1988): 98–104. https://doi.org/10.1016/0009-2614(88)80139-8.Full Text
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Yang, W. “Ab initio approach for many-electron systems without invoking orbitals: An integral formulation of density-functional theory.” Physical Review. A, General Physics 38, no. 11 (December 1988): 5494–5503. https://doi.org/10.1103/physreva.38.5494.Full Text
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Yang, W. “Thermal properties of many-electron systems: An integral formulation of density-functional theory.” Physical Review. A, General Physics 38, no. 11 (December 1988): 5504–11. https://doi.org/10.1103/physreva.38.5504.Full Text
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Yang, W. “Dynamic linear response of many-electron systems: An integral formulation of density-functional theory.” Physical Review. A, General Physics 38, no. 11 (December 1988): 5512–19. https://doi.org/10.1103/physreva.38.5512.Full Text
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Lee, C., W. Yang, and R. G. Parr. “Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.” Physical Review. B, Condensed Matter 37, no. 2 (January 1988): 785–89. https://doi.org/10.1103/physrevb.37.785.Full Text
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Lee, C., W. Yang, and R. G. Parr. “Local softness and chemical reactivity in the molecules CO, SCN- and H2CO.” Journal of Molecular Structure: Theochem 163, no. C (January 1, 1988): 305–13. https://doi.org/10.1016/0166-1280(88)80397-X.Full Text
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Yang, W., R. G. Parr, and L. Uytterhoeven. “New relation between hardness and compressibility of minerals.” Physics and Chemistry of Minerals 15, no. 2 (December 1, 1987): 191–95. https://doi.org/10.1007/BF00308783.Full Text
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Yang, W. “Ab initio approach for many-electron systems without invoking orbitals: An integral formulation of density-functional theory.” Physical Review Letters 59, no. 14 (October 1987): 1569–72. https://doi.org/10.1103/physrevlett.59.1569.Full Text
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Xue, Wenhui, and Weitao Yang. “Application of a scaled particle theory to polar solute system and calculation of the salt effect constant.” Acta Physica Chimica Sinica 3 (1987): 258.
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Yang, W. “Gradient correction in Thomas-Fermi theory.” Physical Review. A, General Physics 34, no. 6 (December 1986): 4575–85. https://doi.org/10.1103/physreva.34.4575.Full Text
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Yang, W., R. G. Parr, and C. Lee. “Various functionals for the kinetic energy density of an atom or molecule.” Physical Review. A, General Physics 34, no. 6 (December 1986): 4586–90. https://doi.org/10.1103/physreva.34.4586.Full Text
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Yang, W., and W. J. Mortier. “The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines.” Journal of the American Chemical Society 108, no. 19 (September 1986): 5708–11. https://doi.org/10.1021/ja00279a008.Full Text
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Yang, W., and J. E. Harriman. “Analysis of the kinetic energy functional in density functional theory.” The Journal of Chemical Physics 84, no. 6 (January 1, 1986): 3320–23. https://doi.org/10.1063/1.450265.Full Text
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Yang, W., and R. G. Parr. “Hardness, softness, and the fukui function in the electronic theory of metals and catalysis.” Proceedings of the National Academy of Sciences of the United States of America 82, no. 20 (October 1985): 6723–26. https://doi.org/10.1073/pnas.82.20.6723.Full Text
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Levy, M., W. Yang, and R. G. Parr. “A new functional with homogeneous coordinate scaling in density functional theory: F[ρ, λ].” The Journal of Chemical Physics 83, no. 5 (January 1, 1985): 2334–36. https://doi.org/10.1063/1.449326.Full Text
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Yang, W., C. Lee, and S. K. Ghosh. “Molecular softness as the average of atomic softnesses: Companion principle to the geometric mean principle for electronegativity equalization.” Journal of Physical Chemistry 89, no. 25 (January 1, 1985): 5412–14. https://doi.org/10.1021/j100271a019.Full Text
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Parr, R. G., and W. Yang. “Density Functional Approach to the Frontier-Electron Theory of Chemical Reactivity.” Journal of the American Chemical Society 106, no. 14 (January 1, 1984): 4049–50. https://doi.org/10.1021/ja00326a036.Full Text
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Yang, W., R. G. Parr, and R. Pucci. “Electron density, Kohn-Sham frontier orbitals, and Fukui functions.” The Journal of Chemical Physics 81, no. 6 (January 1, 1984): 2862–63. https://doi.org/10.1063/1.447964.Full Text
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Book Sections
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Bulat, F. A., and W. Yang. “Accurate Computation of the Non-Interacting Kinetic Energy from Electron Densities.” In Recent Progress in Orbital-Free Density Functional Theory, 13–29, 2013.
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Lee, W., P. E. Marszalek, X. Zeng, and W. Yang. “Mechanics of polysaccharides.” In Molecular Manipulation with Atomic Force Microscopy, 83–128, 2011.
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Andrés Cisneros, G., and W. Yang. “Comparison of reaction barriers in energy and free energy for enzyme catalysis.” In Challenges and Advances in Computational Chemistry and Physics, 7:57–78, 2009. https://doi.org/10.1007/978-1-4020-9956-4_3.Full Text
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Conference Papers
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Scholl, Zackary N., Qing Li, Weitao Yang, and Piotr Marszalek. “Single-Molecule Force-Spectroscopy Reveals the Calcium Dependency of Folding Intermediates in the Multidomain Protein S.” In Biophysical Journal, 110:393a-393a. Elsevier BV, 2016. https://doi.org/10.1016/j.bpj.2015.11.2122.Full Text
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Scholl, Zackary N., Weitao Yang, and Piotr Marszalek. “Direct Observation of Multimer Stabilization in the Mechanical Unfolding Pathway of a Protein Undergoing Oligomerization.” In Biophysical Journal, 110:392a-393a. Elsevier BV, 2016. https://doi.org/10.1016/j.bpj.2015.11.2121.Full Text
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Wang, W., Z. Li, and W. Yang. “Angular momentum dependent field emission energy distribution.” In Ivnc 2015 Technical Digest: 28th International Vacuum Nanoelectronics Conference, 30–31, 2015. https://doi.org/10.1109/IVNC.2015.7225519.Full Text
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Scholl, Zackary N., Weitao Yang, and Piotr Marszalek. “N-terminal Domain Of Luciferase Controls Misfolding Avoidance.” In Protein Science, 23:249–249. WILEY-BLACKWELL, 2014.Link to Item
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Scholl, Zackary N., Weitao Yang, and Piotr E. Marszalek. “N-Terminal Domain of Luciferase Controls Misfolding Avoidance.” In Biophysical Journal, 106:471a-471a. Elsevier BV, 2014. https://doi.org/10.1016/j.bpj.2013.11.2667.Full Text
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Yang, Weitao. “Mechanism of catalytic reactions and redox processes for solar fuel with multiscale QM/MM simulation.” In Abstracts of Papers of the American Chemical Society, Vol. 246. AMER CHEMICAL SOC, 2013.Link to Item
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Scholl, Zackary N., Weitao Yang, and Piotr E. Marszalek. “Improving Single Molecule Force Spectroscopy through Automated Real-Time Data Collection and Quantification of Experimental Conditions.” In Biophysical Journal, 104:512a-512a. Elsevier BV, 2013. https://doi.org/10.1016/j.bpj.2012.11.2827.Full Text
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Yang, Weitao. “Progress in exchange-correlation energy functionals.” In Abstracts of Papers of the American Chemical Society, Vol. 242. AMER CHEMICAL SOC, 2011.Link to Item
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Rinderspacher, B Christopher, David N. Beratan, and Weitao Yang. “CINF 71-Inverse design of host-guest complexes in competitive binding problems.” In Abstracts of Papers of the American Chemical Society, Vol. 236. AMER CHEMICAL SOC, 2008.Link to Item
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Cohen, Aron J., Paula Mori-Sanchez, Tim Heaton-Burgess, Felipe A. Bulat, and Weitao Yang. “COMP 436-Accurate density functionals addressing the self-interaction error and potential functional formalism.” In Abstracts of Papers of the American Chemical Society, Vol. 234. AMER CHEMICAL SOC, 2007.Link to Item
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Yang, W. T., Z. Y. Lu, and M. L. Wang. “Reaction path potential for simulation of chemical reactions in enzymes derived from ab initio QM/MM calculations.” In Abstracts of Papers of the American Chemical Society, 228:U247–U247. AMER CHEMICAL SOC, 2004.Link to Item
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Datasets
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Mahler, Aaron, Weitao Yang, Neil Su, and Jacob Z. Williams. “Data and scripts from: Localized orbital scaling correction for periodic systems,” July 12, 2022. https://doi.org/10.7924/r4s75hv98.Data Access
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- Teaching & Mentoring
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Recent Courses
- CHEM 393: Research Independent Study 2023
- CHEM 394: Research Independent Study 2023
- CHEM 493: Research Independent Study 2023
- CHEM 494: Research Independent Study 2023
- CHEM 310: Physical Chemistry I 2022
- CHEM 393: Research Independent Study 2022
- CHEM 394: Research Independent Study 2022
- CHEM 493: Research Independent Study 2022
- CHEM 494: Research Independent Study 2022
- CHEM 542: Quantum Mechanics 2022
- CHEM 310: Physical Chemistry I 2021
- CHEM 393: Research Independent Study 2021
- CHEM 394: Research Independent Study 2021
- CHEM 493: Research Independent Study 2021
- CHEM 494: Research Independent Study 2021
- CHEM 542: Quantum Mechanics 2021
- Scholarly, Clinical, & Service Activities
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Presentations & Appearances
- Simulating chemical and redox processes in solution and in enzymes with multiscale QM/MM minimum free energy path method. December 17, 2013 2013
- Fractional Perspectives of Density Functional Theory and Exchange-correlation Energies from Pairing Matrix Linear Response. December 15, 2013 2013
- Simulating chemical and redox processes in solution and in enzymes with multiscale QM/MM minimum free energy path method. December 9, 2013 2013
- Simulating chemical and redox processes in solution and in enzymes with multiscale QM/MM minimum free energy path method. October 21, 2013 2013
- Exchange Correlation Energies from Pairing Matrix Fluctuation and particle-particle Random Phase Approximation. September 15, 2013 2013
- Exchange Correlation Energies from Pairing Matrix Fluctuation and particle-particle Random Phase Approximation. August 25, 2013 2013
- Exchange Correlation Energies from Pairing Matrix Fluctuation and particle-particle Random Phase Approximation. July 2, 2013 2013
- Average Non-Coalent Interaction and Exchange Correlation Energies from Linear Response Property. June 26, 2013 2013
- Exchange-Correlation Energies from Linear Response Properties. June 24, 2013 2013
- The Wonders of Electron Density: from Fractional Charges, Fractional Spins to Non-covalent Interactions of biomolecular complexes. March 22, 2013 2013
- Interference, thermoelectric and graphene-molecular junctions and the challenge and development in DFT for transport calculations. December 12, 2011 2011
- The Wonder of Electron Density: from Half an Electron, Half a Spin toNon-covalent Interactions of Macromolecules and Reaction Mechanisms of Enzymes. December 9, 2011 2011
- Free energy and mechanism of chemical reaction and redox process in solution and in enzymes with the ab initio QM/MM minimum free energy path approach. November 22, 2011 2011
- A Journey from Half an Electron, Half a Spin toNon-covalent Interactions of Macromolecules and Reaction Mechanisms of Enzymes. November 3, 2011 2011
- The Wonder of Electron Density: from fractional charges, fractional spins to non-covalent interactions. October 18, 2011 2011
- Seminar,“Free energy and mechanism of chemical reaction and redox process in solution and in enzymes with the ab initio QM/MM minimum free energy path approach. October 6, 2011 2011
- Seminar,“Free energy and mechanism of chemical reaction and redox process in solution and in enzymes with the ab initio QM/MM minimum free energy path approach. September 29, 2011 2011
- Extension of approximate density funcitonals and many-electron theories to fractional charges and fractional spins. September 19, 2011 2011
- Progress in Exchange-Correlation Energy Functionals. August 28, 2011 2011
- Interference, Thermoelectric, and Graphene-Molecular Junctions and the Challenge and Development in DFT for Transport. August 1, 2011 2011
- Free energies and mechanisms of chemical reactions in solution and in enzymes with DFT QM/MM method. July 23, 2011 2011
- Revealing Non-Covalent Interactions. July 23, 2011 2011
- Progress with fractional charges and fractional spins in Density Functional Theory. June 20, 2011 2011
- Fractionals for excited states and Noncovalent interaction. June 6, 2011 2011
- Introduction to Density Functional Theory. June 6, 2011 2011
- The perspectives of fractional charges and fractional spins. June 6, 2011 2011
- Insight and Progress in Density Functional Theory. May 27, 2011 2011
- Gradient-based Optimization for Molecular Design. May 16, 2011 2011
- Progress in Density Functional Theory and Modeling of Electron Transport in Nano Systems. April 25, 2011 2011
- Keynote Address, “Free energy and mechanism of chemical reaction andredox process in solution and in enzymes with the ab initio QM/MM minimum free energy path approach". April 18, 2011 2011
- Free energy and mechanism of chemical reaction andredox process in enzymes with the ab initio QM/MMminimum free energy path approach. April 15, 2011 2011
- Insights and Progress in Density Functional Theory for Simulations. March 30, 2011 2011
- Simulating chemical reactions and redox processes in solution and in enzymes with multiscale QM/MM approach. March 27, 2011 2011
- Development and application of ab initio QM/MM methods for simulation of chemical reactions in solution and in enzymes. January 8, 2009 2009
- Developments in Density Functional Theory and ab initio QM/MM Methods for Catalysis. January 8, 2009 2009
- Fractional charges and Fractional Spins. January 8, 2009 2009
- Fractional charges and fractional spins: DFT to many-body theory. January 8, 2009 2009
- Free Energies and Mechanism of Chemical Reactions in Solution and in Enzymes with Ab Initio QM/MM Method. January 8, 2009 2009
- Free Energy and Mechanism of Chemical Reactions in Solution and in Enzymes. January 8, 2009 2009
- Free Energy and Mechanism of Chemical Reactions in Solution and in Enzymes. January 8, 2009 2009
- Free energies and mechanisms of chemical reactions in enzymes and in solution with QM/MM minimum free energy path. January 8, 2009 2009
- Free energies and mechanisms of chemical reactions in enzymes and in solution with QM/MM minimum free energy path. January 8, 2009 2009
- Insight and Progress in Density Functional Theory. January 8, 2009 2009
- Insight and Progress in Density Functional Theory. January 8, 2009 2009
- Insight and Progress in Density Functional Theory. January 8, 2009 2009
- Insight and Progress in Density Functional Theory. January 8, 2009 2009
- Insight and Progress in Density Functional Theory. January 8, 2009 2009
- Insight and Progress in Density Functional Theory: Perspectives of Fractional Charges and Fractional Spins. January 8, 2009 2009
- Insights and Progress in Density Functional Theory-The Perspectives of Fractional Charge and Fractional Spin. January 8, 2009 2009
- Insights and Progress in Density Functional Theory-The Perspectives of Fractional Charge and Fractional Spin. January 8, 2009 2009
- Insights and Progress in Density Functional Theory-The Perspectives of Fractional Charge and Fractional Spin. January 8, 2009 2009
- Insights and Progress in Density Functional Theory. January 8, 2009 2009
- Insights and Progress in Density Functional Theory. January 8, 2009 2009
- Insights and Progress in Density Functional Theory. January 8, 2009 2009
- Overview: Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio QM/MM. January 8, 2009 2009
- Revealing Non-Covalent Interactions. January 8, 2009 2009
- “Discontinuous nature of the exchange-correlation functional in strongly correlated systems. January 8, 2009 2009
- “Free energies and mechanisms of chemical reactions in enzymes and in solution with QMMM minimum free energy path. January 8, 2009 2009
- “Insights and Progress in Density Functional Theory-The Perspectives of Fractional Charge and Fractional Spin. January 8, 2009 2009
- “Multiscale Modeling of Catalysis in Chemistry and Biology. January 8, 2009 2009
- Free Energies and Mechanism of Chemical Reactions in Solution and in Enzymes with Ab Initio QM/MM Method. December 2, 2008 2008
- Free Energy Method for Enzymatic Reactions in Biological Systems and Its Implementation in a First-Principles QM/MM Package. December 2, 2008 2008
- Free Energies and Mechanism of Chemical Reactions in Solution and in Enzymes with Ab Initio QM/MM Method. November 3, 2008 2008
- Free Energy of Chemical Reactions in Solution and in Enzymes with Ab Initio QM/MM method. July 10, 2008 2008
- Free Energy of Chemical Reactions in Solution and in Enzymes with Ab Initio QM/MM method. July 8, 2008 2008
- Conductance through Single Molecules. July 5, 2008 2008
- Fractional Charges and Fractional Spins in Density Functional Theory. May 28, 2008 2008
- Free Energy of Chemical Reactions in Solution and in Enzymes with Ab Initio QM/MM method. May 28, 2008 2008
- Physical Chemistry Seminar, \Free Energy of Chemical Reactions in Solution and in Enzymes with Ab Initio QM/MM method. April 30, 2008 2008
- Localization and Delocalization Error in DFT: from One-Electron Molecule to Bulk. March 9, 2008 2008
- Theory and Simulation of Complex Systems: fractional charge, electron transport, and biocatalysis. February 5, 2008 2008
- Ab Initio QM/MM Minimum Free Energy Path for Chemical Reactions in Enzymes and in Solution. January 12, 2008 2008
- Fractional Charges and Fractional Spins in Density Functional Theory. January 12, 2008 2008
- Fractional Charges and Fractional Spins in Density Functional Theory. January 12, 2008 2008
- Free Energies of Chemical Reactions in Solution and in Enzymes with ab initio QM/MM Method. January 12, 2008 2008
- Free Energy of Chemical Reactions in Solution and in Enzymes with ab initio QM/MM-Minimum Free Energy Path method. January 12, 2008 2008
- Insights and Progress in Density Functional Theory from the Perspectives of FractionalCharges and Fractional Spins. January 12, 2008 2008
- Insights and Progress in Density Functional Theory. January 12, 2008 2008
- Insights into Current Limitations of DFT. January 12, 2008 2008
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Service to the Profession
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