Journal of Chemical Theory and Computation
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Publication Venue For
- Optimal Orbital Selection for Full Configuration Interaction (OptOrbFCI): Pursuing the Basis Set Limit under a Budget. 2020
- Exploiting a Mechanical Perturbation of a Titin Domain to Identify How Force Field Parameterization Affects Protein Refolding Pathways.. 16:3240-3252. 2020
- Accelerating Excitation Energy Computation in Molecules and Solids within Linear-Response Time-Dependent Density Functional Theory via Interpolative Separable Density Fitting Decomposition.. 16:964-973. 2020
- How To Extract Quantitative Information on Electronic Transitions from the Density Functional Theory "Black Box".. 15:4915-4923. 2019
- Coordinate Descent Full Configuration Interaction.. 15:3558-3569. 2019
- Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network.. 15:1409-1417. 2019
- Role of Conformational Fluctuations of Protein toward Methylation in DNA by Cytosine-5-methyltransferase.. 14:6679-6689. 2018
- A Nonequilibrium Molecular Dynamics Study of Infrared Perturbed Electron Transfer.. 14:4818-4832. 2018
- Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants.. 14:4948-4957. 2018
- Accurate Treatment of Charge-Transfer Excitations and Thermally Activated Delayed Fluorescence Using the Particle-Particle Random Phase Approximation.. 14:3196-3204. 2018
- Relevance of the Speed and Direction of Pulling in Simple Modular Proteins.. 14:2910-2918. 2018
- Molecular Dynamics Simulations with Quantum Mechanics/Molecular Mechanics and Adaptive Neural Networks.. 14:1442-1455. 2018
- Efficient Implicit Solvation Method for Full Potential DFT.. 13:5582-5603. 2017
- Time-Dependent Coupled Perturbed Hartree-Fock and Density-Functional-Theory Approach for Calculating Frequency-Dependent (Hyper)Polarizabilities with Nonorthogonal Localized Molecular Orbitals.. 13:4101-4112. 2017
- Multiscale Quantum Mechanics/Molecular Mechanics Simulations with Neural Networks.. 12:4934-4946. 2016
- Second-Order Perturbation Theory for Fractional Occupation Systems: Applications to Ionization Potential and Electron Affinity Calculations. 12:2285-2297. 2016
- Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes.. 12:1942-1952. 2016
- Quantum Mechanics/Molecular Mechanics Method Combined with Hybrid All-Atom and Coarse-Grained Model: Theory and Application on Redox Potential Calculations.. 12:2017-2027. 2016
- Benchmarking Density Functionals on Structural Parameters of Small-/Medium-Sized Organic Molecules. 12:459-465. 2016
- Integration Approach at the Second-Order Perturbation Theory: Applications to Ionization Potential and Electron Affinity Calculations. 11:4677-4688. 2015
- Compact Representation of Continuous Energy Surfaces for More Efficient Protein Design.. 11:2292-2306. 2015
- Coupled-Perturbed SCF Approach for Calculating Static Polarizabilities and Hyperpolarizabilities with Nonorthogonal Localized Molecular Orbitals.. 11:923-931. 2015
- Double hybrid functionals and the π-system bond length alternation challenge: Rivaling accuracy of Post-HF methods. 11:832-838. 2015
- Near equivalence of intrinsic atomic orbitals and quasiatomic orbitals. 10:3085-3091. 2014
- Revisiting H2O Nucleation around Au(+) and Hg(2+): The Peculiar "Pseudo-Soft" Character of the Gold Cation.. 10:1900-1909. 2014
- Accuracy of quantum chemical methods for large noncovalent complexes. 9:3364-3374. 2013
- Noncovalent Interaction Analysis in Fluctuating Environments.. 9:2226-2234. 2013
- Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru(2+)-Ru(3+) Self-Exchange Electron Transfer.. 8:4960-4967. 2012
- Coupling quantum interpretative techniques: another look at chemical mechanisms in organic reactions.. 8:3993-3997. 2012
- Molecular Dynamics Simulations of Star Polymeric Molecules with Diblock Arms, a Comparative Study. 8:3733-3749. 2012
- Density-Functional Errors in Alkanes: A Real-Space Perspective.. 8:2676-2681. 2012
- Modeling structural coordination and ligand binding in zinc proteins with a polarizable potential. 8:1314-1324. 2012
- The ethidium-UA/AU intercalation site: Effect of model fragmentation and backbone charge state. 7:2600-2609. 2011
- Nonorthogonality problem and effective electronic coupling calculation: Application to charge transfer in π-stacks relevant to biochemistry and molecular electronics. 7:1712-1725. 2011
- NCIPLOT: a program for plotting non-covalent interaction regions.. 7:625-632. 2011
- Quantum Mechanical and Quantum Mechanical/Molecular Mechanical Studies of the Iron-Dioxygen Intermediates and Proton Transfer in Superoxide Reductase. 6:2896-2909. 2010
- Discrete Optimization of Electronic Hyperpolarizabilities in a Chemical Subspace.. 5:3321-3329. 2009
- Convergence of the CCSD(T) correction term for the stacked complex methyl adenine-methyl thymine: Comparison with lower-cost alternatives. 5:1761-1766. 2009
- Second-Order Perturbation Theory with Fractional Charges and Fractional Spins.. 5:786-792. 2009
- Evaluation of electronic coupling in transition-metal systems using DFT: Application to the hexa-aquo ferric-ferrous redox couple. 5:307-323. 2009
- Efficient parallel implementation of the CCSD external exchange operator and the perturbative triples (T) Energy calculation. 4:1585-1592. 2008
- Parallel calculation of coupled cluster singles and doubles wave functions using array files. 3:1368-1377. 2007
- Fitting Molecular Electrostatic Potentials from Quantum Mechanical Calculations.. 3:1004-1013. 2007
- QM/MM Minimum Free Energy Path: Methodology and Application to Triosephosphate Isomerase.. 3:390-406. 2007