Scholars@Duke
Peng Zhang

Peng Zhang

Associate Research Professor of Chemistry
Chemistry
peng.zhang@duke.edu
Box 90346, Durham, NC 27705
5313 French Science Center, Durham, NC 27705

Selected Publications

Coherence in Chemistry: Foundations and Frontiers.

Journal Article Chemical reviews · November 2024 Coherence refers to correlations in waves. Because matter has a wave-particle nature, it is unsurprising that coherence has deep connections with the most contemporary issues in chemistry research (e.g., energy harvesting, femtosecond spectroscopy, molecul ... Full text Cite

Fluence-Dependent Photoinduced Charge Transfer Dynamics in Polymer-Wrapped Semiconducting Single-Walled Carbon Nanotubes.

Journal Article Journal of the American Chemical Society · November 2024 Because an individual single-walled carbon nanotube (SWNT) can absorb multiple photons, the exciton density within a single tube depends upon excitation conditions. In SWNT-based energy conversion systems, interactions between excitons and charges make it ... Full text Cite

Efficient simulation of open quantum systems coupled to a reservoir through multiple channels.

Journal Article The Journal of chemical physics · September 2024 It is challenging to simulate open quantum systems that are connected to a reservoir through multiple channels. For example, vibrations may induce fluctuations in both energy gaps and electronic couplings, which represent two independent channels of system ... Full text Cite

Using Adiabatic Energy Splitting To Compute Dexter Energy Transfer Couplings.

Journal Article The journal of physical chemistry. A · July 2024 Dexter energy transfer and transport (DET) are of broad interest in energy science, and DET rates depend on electronic couplings between donor and acceptor species. DET couplings are challenging to compute since they originate from both one- and two-partic ... Full text Cite

Inverse chirality-induced spin selectivity effect in chiral assemblies of π-conjugated polymers.

Journal Article Nature materials · June 2024 Coupling of spin and charge currents to structural chirality in non-magnetic materials, known as chirality-induced spin selectivity, is promising for application in spintronic devices at room temperature. Although the chirality-induced spin selectivity eff ... Full text Cite

Control of Photoinduced Donor-to-Acceptor Transfer Yield with Polarized Light

Journal Article Journal of Physical Chemistry C · May 9, 2024 Molecular species with near-degenerate excited states may be photoexcited into superpositions of these states with specific phase relationships. The subsequent photochemistry can depend on the nature of this superposition if the photochemistry proceeds mor ... Full text Cite

Seeking a quantum advantage with trapped-ion quantum simulations of condensed-phase chemical dynamics.

Journal Article Nature reviews. Chemistry · May 2024 Simulating the quantum dynamics of molecules in the condensed phase represents a longstanding challenge in chemistry. Trapped-ion quantum systems may serve as a platform for the analog-quantum simulation of chemical dynamics that is beyond the reach of cur ... Full text Cite

Electron transfer rate modulation with mid-IR in butadiyne-bridged donor-bridge-acceptor compounds.

Journal Article Physical chemistry chemical physics : PCCP · January 2024 Controlling electron transfer (ET) processes in donor-bridge-acceptor (DBA) compounds by mid-IR excitation can enhance our understanding of the ET dynamics and may find practical applications in molecular sensing and molecular-scale electronics. Alkyne moi ... Full text Cite

Electron-donating functional groups strengthen ligand-induced chiral imprinting on CsPbBr3 quantum dots.

Journal Article Scientific reports · January 2024 Chiral perovskite nanoparticles and films are promising for integration in emerging spintronic and optoelectronic technologies, yet few design rules exist to guide the development of chiral material properties. The chemical space of potential building bloc ... Full text Cite

Quantum Simulation of Polarized Light-Induced Electron Transfer with a Trapped-Ion Qutrit System.

Journal Article The journal of physical chemistry letters · July 2023 Electron transfer within and between molecules is crucial in chemistry, biochemistry, and energy science. This study describes a quantum simulation method that explores the influence of light polarization on electron transfer between two molecules. By impl ... Full text Cite

Correlated particle transport enables biological free energy transduction.

Journal Article Biophysical journal · May 2023 Studies of biological transport frequently neglect the explicit statistical correlations among particle site occupancies (i.e., they use a mean-field approximation). Neglecting correlations sometimes captures biological function, even for out-of-equilibriu ... Full text Cite

Interference between Molecular and Photon Field-Mediated Electron Transfer Coupling Pathways in Cavities.

Journal Article The journal of physical chemistry letters · October 2022 Cavity polaritonics creates novel opportunities to direct chemical reactions. Electron transfer (ET) reactions are among the simplest reactions, and they underpin energy conversion. New strategies to manipulate and direct electron flow at the nanoscale are ... Full text Cite

Ligand Coverage and Exciton Delocalization Control Chiral Imprinting in Perovskite Nanoplatelets

Journal Article Journal of Physical Chemistry C · September 22, 2022 Chiral perovskites have recently generated significant interest, yet little is known about how their chiro-optical properties arise. In this study, chiral methylammonium lead halide perovskite nanoplatelets (NPLs) with varied halide and ligand compositions ... Full text Cite

A landscape for efficient electron bifurcation revealed by a simple kinetics model

Conference Biochimica et Biophysica Acta (BBA) - Bioenergetics · September 2022 Full text Cite

Suppressing the entanglement growth in matrix product state evolution of quantum systems through nonunitary similarity transformations

Journal Article Physical Review B · September 1, 2022 In strong-coupling regimes, quantum dynamical effects can alter conventional physics described by perturbation theories, but the dynamical simulations of these quantum systems using matrix product states - such as multilevel vibronic systems that are relev ... Full text Cite

Regulating Singlet-Triplet Energy Gaps through Substituent-Driven Modulation of the Exchange and Coulomb Interactions.

Journal Article Journal of the American Chemical Society · August 2022 Control of the singlet-triplet energy gap (ΔEST) is central to realizing productive energy conversion reactions, photochemical reaction trajectories, and emergent applications that exploit molecular spin physics. Despite this, no systemat ... Full text Cite

Synthetic Control of Exciton Dynamics in Bioinspired Cofacial Porphyrin Dimers.

Journal Article Journal of the American Chemical Society · April 2022 Understanding how the complex interplay among excitonic interactions, vibronic couplings, and reorganization energy determines coherence-enabled transport mechanisms is a grand challenge with both foundational implications and potential payoffs for energy ... Full text Cite

Discovery of the Xenon-Protein Interactome Using Large-Scale Measurements of Protein Folding and Stability.

Journal Article Journal of the American Chemical Society · March 2022 The intermolecular interactions of noble gases in biological systems are associated with numerous biochemical responses, including apoptosis, inflammation, anesthesia, analgesia, and neuroprotection. The molecular modes of action underlying these responses ... Full text Cite

Improving the efficiency of open-quantum-system simulations using matrix product states in the interaction picture

Journal Article Physical Review A · March 1, 2022 Modeling open quantum systems-quantum systems coupled to a bath-is of value in condensed-matter theory, cavity quantum electrodynamics, nanosciences, and biophysics. The real-time simulation of open quantum systems was advanced significantly by the recent ... Full text Cite

Twisted molecular wires polarize spin currents at room temperature.

Journal Article Proceedings of the National Academy of Sciences of the United States of America · February 2022 A critical spintronics challenge is to develop molecular wires that render efficiently spin-polarized currents. Interplanar torsional twisting, driven by chiral binucleating ligands in highly conjugated molecular wires, gives rise to large near-infrared ro ... Full text Cite

Energy transduction by reversible electron bifurcation

Journal Article Current Opinion in Electrochemistry · October 1, 2021 Electron bifurcation is a biological energy conversion process that oxidizes a two-electron donor at medium potential, coupled to the reduction of a high- and a low-potential acceptor species. This process is often fully reversible (can occur close to ΔG≈0 ... Full text Cite

Electron ratcheting in self-assembled soft matter.

Journal Article The Journal of chemical physics · August 2021 Ratcheted multi-step hopping electron transfer systems can plausibly produce directional charge transport over very large distances without requiring a source-drain voltage bias. We examine molecular strategies to realize ratcheted charge transport based o ... Full text Cite

Efficient and reversible electron bifurcation with either normal or inverted potentials at the bifurcating cofactor

Journal Article Chem · July 8, 2021 A longstanding mystery surrounding electron bifurcation is the significance of inverted (or “crossed”) reduction potentials of the two-electron bifurcating cofactor. Using a many-electron open-system kinetic model, we show that reversible and efficient ele ... Full text Cite

Why Do Most Aromatics Fail to Support Hole Hopping in the Cytochrome c Peroxidase-Cytochrome c Complex?

Journal Article The journal of physical chemistry. B · July 2021 Electron transport through aromatic species (especially tryptophan and tyrosine) plays a central role in water splitting, redox signaling, oxidative damage protection, and bioenergetics. The cytochrome c peroxidase (CcP)-cytochrome c (Cc) com ... Full text Cite

Delocalization-Assisted Transport through Nucleic Acids in Molecular Junctions.

Journal Article Biochemistry · May 2021 The flow of charge through molecules is central to the function of supramolecular machines, and charge transport in nucleic acids is implicated in molecular signaling and DNA repair. We examine the transport of electrons through nucleic acids to understand ... Full text Cite

Quasiclassical simulations based on cluster models reveal vibration-facilitated roaming in the isomerization of CO adsorbed on NaCl.

Journal Article Nature chemistry · March 2021 The desire to better understand the quantum nature of isomerization led to recent experimental observations of the vibrationally induced isomerization of OC-NaCl(100) to CO-NaCl(100). To investigate the mechanism of this isomerization, we performed dynamic ... Full text Cite

Charge Transfer and Spin Dynamics in a Zinc Porphyrin Donor Covalently Linked to One or Two Naphthalenediimide Acceptors.

Journal Article The journal of physical chemistry. A · January 2021 Quantum coherence effects on charge transfer and spin dynamics in a system having two degenerate electron acceptors are studied using a zinc 5,10,15-tri(n-pentyl)-20-phenylporphyrin (ZnP) electron donor covalently linked to either one or two naphtha ... Full text Cite

Predicting Dexter Energy Transfer Interactions from Molecular Orbital Overlaps

Journal Article Journal of Physical Chemistry C · September 3, 2020 Featured Publication Dexter energy transfer (DET), also known as spin forbidden energy transfer (e.g., 3D1A → 1D3A), is undergoing a resurgence of interest because of its utility in energy science, photocatalysis, and biomedical imaging. The DET reactions enable exciton fissio ... Full text Cite

Universal free-energy landscape produces efficient and reversible electron bifurcation.

Journal Article Proceedings of the National Academy of Sciences of the United States of America · September 2020 Featured Publication For decades, it was unknown how electron-bifurcating systems in nature prevented energy-wasting short-circuiting reactions that have large driving forces, so synthetic electron-bifurcating molecular machines could not be designed and built. The underpinnin ... Full text Cite

Electronic structure and photophysics of a supermolecular iron complex having a long MLCT-state lifetime and panchromatic absorption.

Journal Article Proceedings of the National Academy of Sciences of the United States of America · August 2020 Exploiting earth-abundant iron-based metal complexes as high-performance photosensitizers demands long-lived electronically excited metal-to-ligand charge-transfer (MLCT) states, but these species suffer typically from femtosecond timescale charge-transfer ... Full text Cite

Driving high quantum yield NIR emission through proquinoidal linkage motifs in conjugated supermolecular arrays.

Journal Article Chemical science · August 2020 Featured Publication High quantum yield NIR fluorophores are rare. Factors that drive low emission quantum yields at long wavelength include the facts that radiative rate constants increase proportional to the cube of the emission energy, while nonradiative rate constants incr ... Full text Cite

Conductance and configuration of molecular gold-water-gold junctions under electric fields.

Journal Article Matter · July 2020 Water molecules can mediate charge transfer in biological and chemical reactions by forming electronic coupling pathways. Understanding the mechanism requires a molecular-level electrical characterization of water. Here, we describe the measurement of sing ... Full text Cite

A Robust Bioderived Wavelength-Specific Photosensor Based on BLUF Proteins.

Journal Article Sensors and actuators. B, Chemical · May 2020 Photosensitive proteins are naturally evolved photosensors that often respond to light signals of specific wavelengths. However, their poor stability under ambient conditions hinders their applications in non-biological settings. In this proof-of-principle ... Full text Cite

Symmetry controlled photo-selection and charge separation in butadiyne-bridged donor-bridge-acceptor compounds.

Journal Article Physical chemistry chemical physics : PCCP · May 2020 Electron transfer (ET) in donor-bridge-acceptor (DBA) compounds depends strongly on the structural and electronic properties of the bridge. Among the bridges that support donor-acceptor conjugation, alkyne bridges have attractive and unique properties: the ... Full text Cite

Revisiting the Hole Size in Double Helical DNA with Localized Orbital Scaling Corrections.

Journal Article The journal of physical chemistry. B · April 2020 The extent of electronic wave function delocalization for the charge carrier (electron or hole) in double helical DNA plays an important role in determining the DNA charge transfer mechanism and kinetics. The size of the charge carrier's wave function delo ... Full text Cite

Full-dimensional quantum dynamics of SO(X3Σ-) in collision with H2

Journal Article Chemical Physics · April 1, 2020 A six-dimensional (6D) potential energy surface (PES) for the SO(X -HSO(X3Σ-)-H2 system is computed using high-level electronic structure theory and fit using a hybrid invariant polynomial method. Full-dimensional quantum close-coupling scattering calculat ... Full text Cite

Unsymmetrical Bis-Alkynyl Complexes Based on Co(III)(cyclam): Synthesis, Ultrafast Charge Separation, and Analysis.

Journal Article Inorganic chemistry · November 2019 Donor-bridge-acceptor (D-B-A) systems with a polarizable bridge can afford rapid photoinduced electron transfer dynamics that may be susceptible to rate modulation by infrared excitation. We describe the synthesis, characterization, and electronic structur ... Full text Cite

Electron bifurcation: progress and grand challenges.

Journal Article Chemical communications (Cambridge, England) · October 2019 Electron bifurcation moves electrons from a two-electron donor to reduce two spatially separated one-electron acceptors. If one of the electrons reduces a high-potential (lower energy) acceptor, then the other electron may proceed "uphill" to reduce a low- ... Full text Cite

Assessing possible mechanisms of micrometer scale electron transfer in heme free geobacter sulfurreducens pili

Conference ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY · August 25, 2019 Link to item Cite

Quantum interferences among Dexter energy transfer pathways.

Journal Article Faraday discussions · July 2019 Dexter energy transfer in chemical systems moves an exciton (i.e., an electron-hole pair) from a donor chromophore to an acceptor chromophore through a bridge by a combination of bonded and non-bonded interactions. The transition is enabled by both one-ele ... Full text Cite

Assessing Possible Mechanisms of Micrometer-Scale Electron Transfer in Heme-Free Geobacter sulfurreducens Pili.

Journal Article The journal of physical chemistry. B · June 2019 The electrically conductive pili of Geobacter sulfurreducens are of both fundamental and practical interest. They facilitate extracellular and interspecies electron transfer (ET) and also provide an electrical interface between living and nonliving systems ... Full text Cite

A new era for electron bifurcation.

Journal Article Current opinion in chemical biology · December 2018 Electron bifurcation, or the coupling of exergonic and endergonic oxidation-reduction reactions, was discovered by Peter Mitchell and provides an elegant mechanism to rationalize and understand the logic that underpins the Q cycle of the respiratory chain. ... Full text Cite

Inelastic vibrational dynamics of CS in collision with H2 using a full-dimensional potential energy surface.

Journal Article Physical chemistry chemical physics : PCCP · November 2018 We report a six-dimensional (6D) potential energy surface (PES) for the CS-H2 system computed using high-level electronic structure theory and fitted using a hybrid invariant polynomial method. Full-dimensional quantum close-coupling scattering calculation ... Full text Cite

Directing Charge Transfer in Quantum Dot Assemblies.

Journal Article Accounts of chemical research · October 2018 The optical and electronic properties of semiconductor quantum dots (QDs) make them attractive candidates for applications in photovoltaics, spintronics, photocatalysis, and optoelectronics. Understanding how to control the flow of charge in QD assemblies ... Full text Cite

A Nonequilibrium Molecular Dynamics Study of Infrared Perturbed Electron Transfer.

Journal Article Journal of chemical theory and computation · September 2018 Infrared (IR) excitation is known to change electron-transfer kinetics in molecules. We use nonequilibrium molecular dynamics (NEqMD) simulations to explore the molecular underpinnings of how vibrational excitation may influence nonadiabatic electron-trans ... Full text Cite

Charge splitters and charge transport junctions based on guanine quadruplexes

Conference ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY · August 19, 2018 Link to item Cite

Ratchet mechanisms for directional charge transport in molecular structures

Conference ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY · August 19, 2018 Link to item Cite

How can infra-red excitation both accelerate and slow charge transfer in the same molecule?

Journal Article Chemical science · August 2018 A UV-IR-Vis 3-pulse study of infra-red induced changes to electron transfer (ET) rates in a donor-bridge-acceptor species finds that charge-separation rates are slowed, while charge-recombination rates are accelerated as a result of IR excitation during th ... Full text Cite

Charge splitters and charge transport junctions based on guanine quadruplexes.

Journal Article Nature nanotechnology · April 2018 Self-assembling circuit elements, such as current splitters or combiners at the molecular scale, require the design of building blocks with three or more terminals. A promising material for such building blocks is DNA, wherein multiple strands can self-ass ... Full text Cite

Improving Solar Cell Performance Using Quantum Dot Triad Charge-Separation Engines

Journal Article Journal of Physical Chemistry C · March 22, 2018 We use kinetic modeling to explore the current-voltage, power-voltage, and power conversion efficiency characteristics of quantum dot dyads and triads as possible light absorption and charge separation engines in quantum dot, bulk heterojunction solar cell ... Full text Cite

Theoretical studies of cytochrome c peroxidase - cytochrome c electron transfer: The role of tryptophan

Conference ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY · March 18, 2018 Link to item Cite

Full-Dimensional Quantum Dynamics of SiO in Collision with H2.

Journal Article The journal of physical chemistry. A · February 2018 We report the first full-dimensional potential energy surface (PES) and quantum mechanical close-coupling calculations for scattering of SiO due to H2. The full-dimensional interaction potential surface was computed using the explicitly correlat ... Full text Cite

Electron Bifurcation: Thermodynamics and Kinetics of Two-Electron Brokering in Biological Redox Chemistry.

Journal Article Accounts of chemical research · September 2017 How can proteins drive two electrons from a redox active donor onto two acceptors at very different potentials and distances? And how can this transaction be conducted without dissipating very much energy or violating the laws of thermodynamics? Nature app ... Full text Cite

Controlling the excited-state dynamics of low band gap, near-infrared absorbers via proquinoidal unit electronic structural modulation.

Journal Article Chemical science · September 2017 While the influence of proquinoidal character upon the linear absorption spectrum of low optical bandgap π-conjugated polymers and molecules is well understood, its impact upon excited-state relaxation pathways and dynamics remains obscure. We report the s ... Full text Cite

Controlling the Electron-Transfer Kinetics of Quantum-Dot Assemblies

Journal Article Journal of Physical Chemistry C · July 13, 2017 Electron transfer theory is used to explore the size-dependence of electron transfer (ET) between dithiol-bridged quantum dots (QDs) and make predictions that can be tested experimentally. Electronic couplings, electronic densities of states, and reaction- ... Full text Cite

Effects of the Backbone and Chemical Linker on the Molecular Conductance of Nucleic Acid Duplexes.

Journal Article Journal of the American Chemical Society · May 2017 Scanning tunneling microscope break junction measurements are used to examine how the molecular conductance of nucleic acids depends on the composition of their backbone and the linker group to the electrodes. Molecular conductances of 10 base pair long ho ... Full text Cite

DNA charge transport: Moving beyond 1D

Journal Article Surface Science · October 1, 2016 Charge transport across novel DNA junctions has been studied for several decades. From early attempts to move charge across DNA double crossover junctions to recent studies on DNA three-way junctions and G4 motifs, it is becoming clear that efficient cross ... Full text Cite

Engineering nanometre-scale coherence in soft matter.

Journal Article Nature chemistry · October 2016 Electronic delocalization in redox-active polymers may be disrupted by the heterogeneity of the environment that surrounds each monomer. When the differences in monomer redox-potential induced by the environment are small (as compared with the monomer-mono ... Full text Cite

Full-dimensional quantum dynamics of CO in collision with H2.

Journal Article The Journal of chemical physics · July 2016 Inelastic scattering computations are presented for collisions of vibrationally and rotationally excited CO with H2 in full dimension. The computations utilize a newly developed six-dimensional potential energy surface (PES) and the previously reported fou ... Full text Cite

Diverse Optimal Molecular Libraries for Organic Light-Emitting Diodes.

Journal Article Journal of chemical theory and computation · April 2016 Organic light-emitting diodes (OLEDs) have wide-ranging applications, from lighting to device displays. However, the repertoire of organic molecules with efficient blue emission is limited. To address this limitation, we have developed a strategy to design ... Full text Cite

Coarse-Grained Theory of Biological Charge Transfer with Spatially and Temporally Correlated Noise.

Journal Article The journal of physical chemistry. B · April 2016 System-environment interactions are essential in determining charge-transfer (CT) rates and mechanisms. We developed a computationally accessible method, suitable to simulate CT in flexible molecules (i.e., DNA) with hundreds of sites, where the system-env ... Full text Cite

Engineering nanometer-scale coherence in soft matter

Conference ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY · March 13, 2016 Link to item Cite

Correction: Electron transfer rate modulation in a compact Re(i) donor-acceptor complex.

Journal Article Dalton transactions (Cambridge, England : 2003) · January 2016 Correction for 'Electron transfer rate modulation in a compact Re(i) donor-acceptor complex' by Yuankai Yue et al., Dalton Trans., 2015, 44, 8609-8616. ... Full text Cite

Correction to Full Electron Ligand-to-Ligand Charge Transfer in a Compact Rhenium(I) Complex.

Journal Article The journal of physical chemistry. A · January 2016 Full text Cite

Vibrational control of electron-transfer reactions: a feasibility study for the fast coherent transfer regime.

Journal Article Physical chemistry chemical physics : PCCP · December 2015 Molecular vibrations and electron-vibrational interactions are central to the control of biomolecular electron and energy-transfer rates. The vibrational control of molecular electron-transfer reactions by infrared pulses may enable the precise probing of ... Full text Cite

Two-Electron Transfer Pathways.

Journal Article The journal of physical chemistry. B · June 2015 The frontiers of electron-transfer chemistry demand that we develop theoretical frameworks to describe the delivery of multiple electrons, atoms, and ions in molecular systems. When electrons move over long distances through high barriers, where the probab ... Full text Cite

Electron transfer rate modulation in a compact Re(I) donor-acceptor complex.

Journal Article Dalton transactions (Cambridge, England : 2003) · May 2015 Formation of the charge transfer state with the rate constant of (10 ps)(-1) has recently been reported for the complex fac-[Re(I)(CO)3(DCEB)(3DMABN)] (ReEBA); where 3DMABN is 3-dimethylaminobenzonitrile, serving as an electron donor, and DCEB is 4,4'-(dic ... Full text Cite

Electron transfer rate modulation in a compact Re(I) donor-acceptor complex

Conference ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY · March 22, 2015 Link to item Cite

Quantum dynamics of CO-H₂ in full dimensionality.

Journal Article Nature communications · March 2015 Accurate rate coefficients for molecular vibrational transitions due to collisions with H₂, critical for interpreting infrared astronomical observations, are lacking for most molecules. Quantum calculations are the primary source of such data, but reliable ... Full text Cite

Charge transfer in dynamical biosystems, or the treachery of (static) images.

Journal Article Accounts of chemical research · February 2015 CONSPECTUS: The image is not the thing. Just as a pipe rendered in an oil painting cannot be smoked, quantum mechanical coupling pathways rendered on LCDs do not convey electrons. The aim of this Account is to examine some of our recent discoveries regardi ... Full text Cite

Analytic gradients, geometry optimization and excited state potential energy surfaces from the particle-particle random phase approximation.

Journal Article Physical chemistry chemical physics : PCCP · January 2015 The energy gradient for electronic excited states is of immense interest not only for spectroscopy but also for the theoretical study of photochemical reactions. We present the analytic excited state energy gradient of the particle-particle random phase ap ... Full text Cite

Restricted second random phase approximations and Tamm-Dancoff approximations for electronic excitation energy calculations.

Journal Article The Journal of chemical physics · December 2014 In this article, we develop systematically second random phase approximations (RPA) and Tamm-Dancoff approximations (TDA) of particle-hole and particle-particle channels for calculating molecular excitation energies. The second particle-hole RPA/TDA can ca ... Full text Cite

Full-electron ligand-to-ligand charge transfer in a compact Re(I) complex.

Journal Article The journal of physical chemistry. A · November 2014 Ligand-to-ligand charge transfer (LLCT) states in transition metal complexes are often characterized by fractional electron transfer due to coupling of the LLCT state with many other states via the metal. We designed and characterized a compact Re(I) compl ... Full text Cite

Addressing solar energy design and optimization challenges with theory

Conference ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY · August 10, 2014 Link to item Cite

Evaluating the extent of intramolecular charge transfer in the excited states of rhenium(I) donor-acceptor complexes with time-resolved vibrational spectroscopy.

Journal Article The journal of physical chemistry. B · December 2013 Excited states in transition-metal complexes, even in those featuring ligands with strong electron donating and accepting properties, often involve only partial charge transfer between the donor and acceptor ligands. The excited-state properties of [Re(bpy ... Full text Cite

Ligand-induced changes in the characteristic size-dependent electronic energies of CdSe nanocrystals

Journal Article Journal of Physical Chemistry C · October 31, 2013 This work explores the electronic energy of CdSe nanoparticles as a function of nanoparticle (NP) size and capping ligand. Differential pulse voltammetry was used to determine the valence band edge of CdSe NPs that are capped with three different ligands ( ... Full text Cite

Triplet excitation energy dynamics in metal-organic frameworks

Journal Article Journal of Physical Chemistry C · October 31, 2013 Metal-organic frameworks (MOFs) are appealing candidates for use in energy harvesting and concentrating because of their high chromophore density and structural tunability. The ability to engineer electronic excitation energy transport pathways is of parti ... Full text Cite

Non-thermal escape of molecular hydrogen from Mars

Journal Article Geophysical Research Letters · May 28, 2012 We present a detailed theoretical analysis of non-thermal escape of molecular hydrogen from Mars induced by collisions with hot atomic oxygen from the Martian corona. To accurately describe the energy transfer in O+H 2(v, j) collisions, we performed extens ... Full text Cite

Scattering of nitrogen molecules by silver atoms.

Journal Article The Journal of chemical physics · April 2012 We present a quantal study of the rotationally elastic and inelastic scattering of Ag and N(2), with the nitrogen molecule treated as a rigid rotor. The two-dimensional potential energy surface of the AgN(2) complex is obtained ab initio by means of the sp ... Full text Cite

Energy relaxation of helium atoms in astrophysical gases

Journal Article Astrophysical Journal · January 1, 2012 We report accurate parameters describing energy relaxation of He atoms in atomic gases, important for astrophysics and atmospheric science. Collisional energy exchange between helium atoms and atomic constituents of the interstellar gas, heliosphere, and u ... Full text Cite

Formation and dynamics of van der Waals molecules in buffer-gas traps

Journal Article Physical Chemistry Chemical Physics · November 14, 2011 We show that weakly bound He-containing van der Waals molecules can be produced and magnetically trapped in buffer-gas cooling experiments, and provide a general model for the formation and dynamics of these molecules. Our analysis shows that, at typical e ... Full text Cite

Charge exchange in collisions of beryllium with its ion

Journal Article Physical Chemistry Chemical Physics · November 14, 2011 Close-coupling calculations of the resonance and near resonance charge exchange in ion-atom collisions of Be+2 at low and intermediate energies are presented. Accurate ab initio calculations are carried out of the Born-Oppenheimer potentials and the non-ad ... Full text Cite

Elastic scattering and rotational excitation of nitrogen molecules by sodium atoms

Journal Article Journal of Chemical Physics · November 7, 2011 A quantal study of the rotational excitation of nitrogen molecules by sodium atoms is carried out. We present the two-dimensional potential energy surface of the NaN2 complex, with the N2 molecule treated as a rigid rotor. The interaction potential is comp ... Full text Cite

Relaxation of energetic S(1D) atoms in Xe gas: Comparison of ab initio calculations with experimental data

Journal Article Journal of Chemical Physics · July 14, 2011 In this paper, we report our investigation of the translational energy relaxation of fast S(1D) atoms in a Xe thermal bath. The interaction potential of Xe-S was constructed using ab initio methods. Total and differential cross sections were then calculate ... Full text Cite

Anisotropic hyperfine interactions limit the efficiency of spin-exchange optical pumping of He3 nuclei

Journal Article Physical Review Letters · July 8, 2011 We use accurate ab initio and quantum scattering calculations to demonstrate that the maximum He3 spin polarization that can be achieved in spin-exchange collisions with potassium (K39) and silver (Ag107) atoms is limited by the anisotropic hyperfine inter ... Full text Cite

Energy transfer in O collisions with He isotopes and Helium escape from Mars

Journal Article Geophysical Research Letters · January 1, 2011 Accurate data on energy-transfer collisions between hot oxygen atoms and the atmospheric helium gas on Mars, are reported. Anisotropic cross sections for elastic collisions of O(3P) and O(1D) atoms with helium gas have been calculated ... Full text Cite

Structure and spectroscopy of ground and excited states of LiYb

Journal Article Journal of Chemical Physics · July 28, 2010 Multireference configuration interaction and coupled cluster calculations have been carried out to determine the potential energy curves for the ground and low-lying excited states of the LiYb molecule. The scalar relativistic effects have been included by ... Full text Cite

Formation of Van der Waals molecules in buffer-gas-cooled magnetic traps

Journal Article Physical Review Letters · July 16, 2010 We predict that a large class of helium-containing cold polar molecules form readily in a cryogenic buffer gas, achieving densities as high as 1012cm-3. We explore the spin relaxation of these molecules in buffer-gas-loaded magnetic traps and identify a lo ... Full text Cite

Near resonance charge exchange in ion-atom collisions of lithium isotopes

Journal Article Journal of Physical Chemistry A · December 31, 2009 Collisions of ions and atoms of 6Li and 7Li are explored theoretically over a wide range of energy from 10-14 to 1 eV. Accurate ab initio calculations are carried out of the Born-Oppenheimer potentials and the nonadiabatic couplings that are responsible fo ... Full text Cite

Collision-induced spin exchange of alkali-metal atoms with 3He

Conference Journal of Physics: Conference Series · December 24, 2009 Collisions of atoms and molecules in external electromagnetic fields can depolarize electronic and nuclear spins, leading to decoherence of quantum superposition states. The fundamental microscopic processes giving rise to spin depolarization are spin exch ... Full text Cite

Zhang et al. reply

Journal Article Physical Review Letters · October 6, 2009 Full text Cite

Scattering of Yb and Yb+

Journal Article Physical Review A - Atomic, Molecular, and Optical Physics · September 28, 2009 We calculate the cross sections for scattering of a neutral ytterbium atom with its positive ion at energies up to 30 eV. We identify peaks in the forward direction as arising from elastic collisions and those in the backward direction as from charge trans ... Full text Cite

Trapping hydrogen atoms from a neon-gas matrix: A theoretical simulation

Journal Article Journal of Chemical Physics · August 21, 2009 Hydrogen is of critical importance in atomic and molecular physics and the development of a simple and efficient technique for trapping cold and ultracold hydrogen atoms would be a significant advance. In this study we simulate a recently proposed trap-loa ... Full text Cite

Collision-induced spin exchange of alkali-metal atoms with H3 e: An ab initio study

Journal Article Physical Review A - Atomic, Molecular, and Optical Physics · June 9, 2009 We present a rigorous quantum study of spin-exchange transitions in collisions of the alkali-metal atoms with H3 e in the presence of an external magnetic field. Using accurate ab initio interaction potentials, we obtain refined estimates for the Fermi con ... Full text Cite

Photochemical reactions of the low-lying excited states of formaldehyde: T 1 / S 0 intersystem crossings, characteristics of the S 1 and T 1 potential energy surfaces, and a global T 1 potential energy surface

Journal Article Journal of Chemical Physics · April 1, 2009 Accurate ab initio calculations using the multireference configuration interaction method have been performed to characterize the potential energy surfaces (PESs) of low-lying excited states (S 1 and T 1) of formaldehyde (H 2 CO) and hydroxymethylene (HCOH ... Full text Cite

Analytical potential energy surfaces for N3 low-lying doublet states

Journal Article Journal of Chemical Physics · February 9, 2009 Adiabatic potential energy surfaces (PESs) for five low lying doublet states (three 2A′ states and two 2A″ states) of N3 are constructed based on 1504 single point calculations at the MRCISD(Q) level using aug-cc-pVTZ basis set. A new strategy is adopted t ... Full text Cite

Energy relaxation in collisions of hydrogen and deuterium with oxygen atoms

Journal Article Journal of Geophysical Research: Space Physics · January 1, 2009 Collision energy transfer processes between hydrogen, deuterium, and oxygen atoms in the upper atmospheres of the terrestrial planets are studied. A new set of interaction potentials has been constructed using an accurate ab initio method. Full orientation ... Full text Cite

Structures and energies of low-lying doublet excited states of N3 from accurate configuration interaction calculations

Journal Article Molecular Physics · January 1, 2009 The low-lying doublet excited states of the azide radical (N3) have been studied at a highly multireference ab initio level of theory including basis sets up to augmented quadruple- quality. A full hypersurface scan under C2v restrictions for five low-lyin ... Full text Cite

Collision-induced spin depolarization of alkali-metal atoms in cold He3 gas

Journal Article Physical Review A - Atomic, Molecular, and Optical Physics · December 31, 2008 We present a joint experimental and theoretical study of spin depolarization in collisions of alkali-metal atoms with He3 in a magnetic field. A rigorous quantum theory for spin-changing transitions is developed and applied to calculate the spin exchange a ... Full text Cite

Photodissociation dynamics of formaldehyde initiated at the T 1/S0 minimum energy crossing configurations

Journal Article Journal of Physical Chemistry A · December 25, 2008 The photodissociation dynamics of H2CO is known to involve electronic states S1 T1 and S0. Recent quasiclassical trajectory (QCT) calculations, in conjunction with experiment, have identified a "roaming" H-atom pathway to the molecular products, H2+CO [Tow ... Full text Cite

Photodissociation of ClN3 at 157 nm: Theory suggests a pathway leading to cyclic CN3

Journal Article Journal of Chemical Physics · November 17, 2008 The photodissociation dynamics of chlorine azide (ClN3) at the 157 nm region was studied theoretically using the multireference configuration interaction method and the complete active space self-consistent field direct dynamics method. The excitation at t ... Full text Cite

Long-range interactions of ytterbium atoms

Journal Article Molecular Physics · June 1, 2008 The long-range interactions of two ground state ytterbium atoms and of an ytterbium atom and a perfectly conducting wall are calculated, including the effects of retardation. The static and dynamic polarizabilities are determined using time-independent lin ... Full text Cite

Ultra-cold ion-atom collisions: Near resonant charge exchange

Journal Article New Journal of Physics · March 17, 2008 Accurate calculations of the near resonant charge exchange crosssections in HD+, HT+ and Dr at very low energies are presented. The charge exchange process between an ion and its parent atom is a near resonant process that becomes inelastic when two differ ... Full text Cite

Approach to thermal equilibrium in atomic collisions

Journal Article Physical Review Letters · March 11, 2008 The energy relaxation of fast atoms moving in a thermal bath gas is explored experimentally and theoretically. Two time scales characterize the equilibration, one a short time, in which the isotropic energy distribution profile relaxes to a Maxwellian shap ... Full text Cite

Static dipole polarizability of ytterbium

Journal Article Journal of Physical Chemistry A · December 13, 2007 The static dipole polarizability of the ground state ytterbium atom is calculated using full and approximate relativistic ab initio methods. Our recommended polarizability of 143 au is consistent with experimental atomic spectral data. The corresponding va ... Full text Cite

Low energy H+CO scattering revisited CO rotational excitation with new potential surfaces

Journal Article Astronomy and Astrophysics · November 1, 2007 Context. A recent modeling study of brightness ratios for CO rotational transitions in gas typical of the diffuse ISM by Liszt found the role of H collisions to be more important than previously assumed. This conclusion was based on recent quantum scatteri ... Full text Cite

Thermalization of suprathermal N(4S) atoms in He and Ar gases

Journal Article Molecular Physics · June 1, 2007 The potential energies of nitrogen atoms interacting with helium and argon atoms are determined and the rates of thermalization of initially energetic nitrogen atoms traversing bath gases of helium and argon atoms are obtained. The C6 dispersion coefficien ... Full text Cite

An experimental and theoretical study of ring closing dynamics in HN3.

Journal Article Physical chemistry chemical physics : PCCP · April 2006 We report on an H(D)-atom Rydberg tagging experiment for H(D)N(3) photolysis providing detailed dynamical information on the wavelength dependence of the H(D) + N(3) channel. We observe subtle yet striking changes in the photochemical dynamics as the photo ... Full text Cite

Ion chemistry of NOO +

Journal Article Journal of Chemical Physics · March 31, 2006 The kinetics for the reactions of NOO + ions with neutral molecules having ionization potentials (IPs) from 9.27 to 15.58 eV was measured in a selected ion flow tube at 298 K. The NOO + ions are produced from the reaction of N 3+O 2 and have been reacted w ... Full text Cite

A study of the reaction of N + with O 2: Experimental quantification of NO +(a 3∑ +) production (298-500 K) and computational study of the overall reaction pathways

Journal Article Journal of Physical Chemistry A · March 9, 2006 The product branching ratios for NO +(X 1∑ +) and NO +(a 3∑ +) produced from the reaction of N + with O 2 have been measured at 298 and 500 K in a selected ion flow tube. Approximately 0.5% of the total products are in NO +(a) at both temperatures, despite ... Full text Cite

Cyclic-N 3. II. Significant geometric phase effects in the vibrational spectra

Journal Article Journal of Chemical Physics · August 9, 2005 An accurate theoretical prediction of the vibrational spectra for a pure nitrogen ring (cyclic-N 3) molecule is obtained up to the energy of the 2A 2/ 2B 1 conical intersection. A coupled-channel approach using the hyperspherical coordinates and the recent ... Full text Cite

High-level ab initio studies of unimolecular dissociation of the ground-state N 3 radical

Journal Article Journal of Chemical Physics · August 8, 2005 A comprehensive study of the unimolecular dissociation of the N 3 radical on the ground doublet and excited quartet potential energy surfaces has been carried out with multireference single and double excitation configuration interaction and second-order m ... Full text Cite

A new mechanism for the production of highly vibrationally excited OH in the mesosphere: An ab initio study of the reactions of O2 (A ∑u+3 and A′ Δu3) +H

Journal Article Journal of Chemical Physics · March 8, 2005 In an attempt to explain the observed nightglow emission from OH (v=10) in the mesosphere that has the energy greater than the exothermicity of the H+ O3 reaction, potential energy surfaces were calculated for reactions of high lying electronic states of O ... Full text Cite

Ion-molecule rate constants and branching ratios for the reaction of N 3++O 2 from 120 to 1400 K

Journal Article Journal of Chemical Physics · November 15, 2004 The kinetics of the reaction of N 3+ with O 2 has been studied from 120 to 1400 K using both a selected ion flow tube and high-temperature flowing afterglow. The rate constant decreases from 120 K to ∼1200 K and then increases slightly up to the maximum te ... Full text Cite

Cyclic-N 3. I. An accurate potential energy surface for the ground doublet electronic state up to the energy of the 2A 2/ 2B 1 conical intersection

Journal Article Journal of Chemical Physics · October 8, 2004 The potential energy surface (PES) of cyclic-N 3 for ground doublet electronic state to energy of 2A 2/ 2B 1 conical intersection , was analyzed. An adiabatic ground electronic state PES was constructed for a pure nitrogen ring molecule, which is based on ... Full text Cite

Ab initio theoretical studies of potential energy surfaces in the photodissociation of the vinyl radical. I. Ã state dissociation

Journal Article Journal of Chemical Physics · October 1, 2003 The mechanism of photodissociation of the vinyl radical, C 2H3 was studied with high-level ab initio methods. Geometry optimizations of stationary points and surface crossing seams were performed with complete active space self-consistent field method. Bot ... Full text Cite

Ab initio molecular orbital study of the weak C̃2A′ ← X̃2A′ transition of the vinyl radical

Journal Article Chemical Physics Letters · January 6, 2003 The oscillator strength was calculated for the vinyl radical at MRCISD and CASSCF levels between the ground state and several doublet excited states. Results indicated that the C̃2A′ ← X̃2A′ transition, of π* ← π character that was usually thought to be stro ... Full text Cite