许雪飞｜清华大学｜学者主页

2026

Cross-linking reaction kinetics of cubic hydrogen silsesquioxane radicals: A theoretical study

Ruiqing Lei, Peng Guo, B M Zhang, Yan Li, Xuefei Xu

The Journal of Chemical Physics

DOI

2026

Pressure-Dependent Kinetics of o- Xylene Peroxy Radical Chemistry

Yan Li, Xu Zhang, Xuefei Xu

The Journal of Physical Chemistry A

DOI

2026

Ion-Modulated Ostwald Ripening Dynamics of Nitrogen Nanobubble Pairs

Xiang Guo, Pengchao Zhang, Chao Sun, Xuefei Xu

Journal of the American Chemical Society

DOI

2026

Nanobubble Nucleation and Dissolution Near the Anatase (101)–Water Interface

Pengchao Zhang, Yawen Gao, Changsheng Chen, Xiang Guo, Chao Sun, Xuefei Xu

Journal of the American Chemical Society

DOI

2026

Semiclassical Multi-State Dynamics of High-Energy O + O 2 Collisions: Influence of Electronic Excitation on Energy Relaxation

Xiaorui Zhao, Yinan Shu, Donald G. Truhlar, X. Xu, Xuefei Xu

Journal of Chemical Theory and Computation

DOI

2026

Nonadiabatic Direct Dynamics Simulation of Photoinduced Isomerization of Cubic Hydrogen Silsesquioxane

Ruiqing Lei, Yinan Shu, Xiaorui Zhao, Donald G. Truhlar, Xuefei Xu

Journal of Chemical Theory and Computation

DOI

2026

Solvent effect on the electrocatalytic nitrogen reduction reaction: a deep potential molecular dynamics simulation with enhanced sampling for the case of the ruthenium single atom catalyst

Bowen Zhang, Pengchao Zhang, Xuefei Xu

Journal of Materials Chemistry A

DOI

2025

Truncated Multipath Variational Transition State Theory and Intramolecular Hydrogen Bond Effect Study for Kinetics of Ethylenediamine Reactions with Nitroglycerin and 1,2,4-Butanetriol Trinitrate

Peng Guo, Lu Gem Gao, Bowen Zhang, Ruiqing Lei, Pengchao Zhang, Tao Zhou, Xuefei Xu

The Journal of Physical Chemistry A

DOI

2025

Improvement of Fourteen Coupled Global Potential Energy Surfaces of 3 A′ States of O + O 2

Xiaorui Zhao, Yinan Shu, Qinghui Meng, Jie J. Bao, Xuefei Xu, Donald G. Truhlar

The Journal of Physical Chemistry A

DOI

2025

The catalytic role of triphenyl bismuth in curing reactions: a theoretical study

Bowen Zhang, Lu Gem Gao, Peng Guo, Ruiqing Lei, Pengchao Zhang, Xuefei Li, Xuefei Xu

Physical Chemistry Chemical Physics

DOI

2025

Thermal Response of Nanobubble Suspensions under Freeze–Thaw Cycles through Experiment and Molecular Dynamics Simulations

Yawen Gao, Pengchao Zhang, Hangyu Luo, Changsheng Chen, Jun Niu, Yongqiang Tang, Rongrong Wang, Mingbo Li, Xuefei Xu, Chao Sun

ACS Applied Materials & Interfaces

DOI

2025

Anharmonic effect in the hydrogen atom abstraction reaction kinetics of amino radicals and methanol

Peng Guo, Xuefei Xu

Applications in Energy and Combustion Science

DOI

2025

Modulation of Electric Field and Interface on Competitive Reaction Mechanisms

Pengchao Zhang, Xuefei Xu

Journal of Chemical Theory and Computation

DOI

2024

High-temperature non-equilibrium atom–diatom collisional energy transfer

Xiaorui Zhao, Xuefei Xu, Haitao Xu

The Journal of Chemical Physics

DOI

2024

Understanding the Influence of Electrode Potential on Differently Charged Hydrogen Sources in a Hydrogen Evolution Reaction under Neutral Environments

Xiusong Huang, Junjie Xu, Jian Gao, Yongkang Cui, Xuefei Xu, Shujuan Wang

The Journal of Physical Chemistry C

DOI

2024

Improved Near-Neutral Hydrogen Evolution Reaction Kinetics through Electrolyte Engineering with the Efficient Hydrogen Source NH4+

Xiusong Huang, Junjie Xu, Xuefei Xu, Shujuan Wang

ACS Catalysis

DOI

2024

Atomistic insights into two-stage combustion of a single boron nanoparticle via reactive molecular dynamics

Muye Feng, Yi Wang, Dingyu Hou, Heping Li, Kai Luo, Xuefei Xu

Fuel

DOI

2024

Hydroxide and Hydronium Ions Modulate the Dynamic Evolution of Nitrogen Nanobubbles in Water

Pengchao Zhang, Changsheng Chen, Muye Feng, Chao Sun, Xuefei Xu

Journal of the American Chemical Society

DOI

2024

Double-Layer Distribution of Hydronium and Hydroxide Ions in the Air–Water Interface

Pengchao Zhang, Muye Feng, Xuefei Xu

ACS Physical Chemistry Au

DOI

2023

Spectroscopy of triatomic [Si, P, O] molecules

Wenqi Chen, Tarek Trabelsi, Xuefei Xu, Joseph S. Franciso

Molecular Physics

DOI

2023

Theoretical Kinetics studies of isoprene peroxy radical chemistry: The fate of Z-δ-(4-OH, 1-OO)-ISOPOO radical

Yan Li, Ruiming Zhang, Xuefei Xu

Ecotoxicology and Environmental Safety

DOI

2023

Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation

Xiaorui Zhao, Isabella C. D. Merritt, Ruiqing Lei, Yinan Shu, Denis Jacquemin, Linyao Zhang, Xuefei Xu, Morgane Vacher, Donald G. Truhlar

Journal of Chemical Theory and Computation

DOI

2023

TUMME 2023: Tsinghua University Minnesota Master Equation program. New version announcement

Ruiming Zhang, Xuefei Xu, Donald G. Truhlar

Computer Physics Communications

DOI

2023

Indirect Modulation of Cu Atoms Supported on Black Phosphorus for Fast Kinetic Li–S Batteries: A Theoretical Study

Xu Han, Xuefei Xu

ACS Materials Letters

DOI

2023

Comprehensive Theoretical Study on Four Typical Intramolecular Hydrogen Shift Reactions of Peroxy Radicals: Multireference Character, Recommended Model Chemistry, and Kinetics

Yan Li, Ying Wang, Ruiming Zhang, Xiao Dong He, Xuefei Xu

Journal of Chemical Theory and Computation

DOI

2023

MSTor 2023: A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates

Wenqi Chen, Jingjing Zheng, Junwei Lucas Bao, Donald G. Truhlar, Xuefei Xu

Computer Physics Communications

DOI

2023

Direct Nonadiabatic Dynamics of Ammonia with Curvature-Driven Coherent Switching with Decay of Mixing and with Fewest Switches with Time Uncertainty: An Illustration of Population Leaking in Trajectory Surface Hopping Due to Frustrated Hops

Xiaorui Zhao, Yinan Shu, Linyao Zhang, Xuefei Xu, Donald G. Truhlar

Journal of Chemical Theory and Computation

DOI

2023

Mechanistic insights into trisulfur radical generation in lithium–sulfur batteries

Xu Han, Xuefei Xu

Journal of Materials Chemistry A

DOI

2023

Correction to "Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions".

Wenqi Chen, Peng-Chao Zhang, D. Truhlar, Jing-Jing Zheng, Xuefei Xu

Journal of Chemical Theory and Computation

DOI

2022

(Co,Ni)Se2/C@FeOOH中空笼状纳米结构的自旋调控加速水氧化催化研究（英文）

谷雨，王晓蕾，Muhammad Humayun，李林峰，孙华传，许雪飞，薛新英，Aziz Habibi-Yangjehe，Kristiaan Temst，王春栋

Chinese Journal of Catalysis

2022

Observing Intramolecular Vibrational Energy Redistribution via the Short-Time Fourier Transform

Ruiming Zhang, Xuefei Xu, Donald G. Truhlar

The Journal of Physical Chemistry A

DOI

2022

Fragmentation modeling of gas-phase ionic liquid clusters in high-voltage electric field

Lipeng Su, Jiankun Zhuo, Hao Liu, Zhaopu Yao, Xuefei Xu, Shuiqing Li

Fuel

DOI

2022

Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions

Wenqi Chen, Pengchao Zhang, Donald G. Truhlar, Jingjing Zheng, Xuefei Xu

Journal of Chemical Theory and Computation

DOI

2022

On the role of surface charge and surface tension tuned by surfactant in stabilizing bulk nanobubbles

Xiaotong Ma, Mingbo Li, Xuefei Xu, Chao Sun

Applied Surface Science

DOI

2022

Coupling Effects of Ionic Surfactants and Electrolytes on the Stability of Bulk Nanobubbles

Xiaotong Ma, Mingbo Li, Xuefei Xu, Chao Sun

Nanomaterials

DOI

2022

Mechanistic Study on Enhanced Electrocatalytic Nitrogen Reduction Reaction by Mo Single Clusters Supported on MoS2

Zeyun Zhang, Xuefei Xu

ACS Applied Materials & Interfaces

DOI

2022

g‐C3N4‐Supported Metal‐Pair Catalysts toward Efficient Electrocatalytic Nitrogen Reduction: A Computational Evaluation

Zeyun Zhang, Xuefei Xu

Advanced Theory and Simulations

DOI

2022

Mechanistic Insights into Electrocatalytic Nitrogen Reduction Reaction on the Pd‐W Heteronuclear Diatom Supported on C2N Monolayer: Role of H Pre‐Adsorption

Zeyun Zhang, Xuefei Xu

Energy & environment materials

DOI

2022

How sodium chloride extends lifetime of bulk nanobubbles in water

Muye Feng, Xiaotong Ma, Zeyun Zhang, Kai Luo, Chao Sun, Xuefei Xu

Soft Matter

DOI

2022

Master equation study of hydrogen abstraction from HCHO by OH via a chemically activated intermediate

Ruiming Zhang, Wenqi Chen, Donald G. Truhlar, Xuefei Xu

Faraday Discussions

DOI

2022

Pressure-dependent kinetics of the o -xylene reaction with OH radicals

Yan Li, Xuan Guo, Ruiming Zhang, Hui Zhang, Xin Zhang, Xuefei Xu

Physical Chemistry Chemical Physics

DOI

2022

Collisional energy transfer: general discussion.

D. Babikov, M. P. Burke, P. Casavecchia, W. Green, Alon Grinberg Dana, Hua Guo, D. Heard, D. Heathcote, M. Hochlaf, A. Jasper, S. Klippenstein, M. Lester, C. Martí, A. Mebel, A. Mullin, Thanh Lam Nguyen, M. Olzmann, A. Orr-Ewing, D. Osborn, P. Robertson, M. S. Robinson, R. Shannon, O. Shiels, A. Suits, C. Taatjes, J. Troe, Xuefei Xu, X. You, Feng Zhang, Rui-Ming Zhang, J. Zádor

Faraday discussions

DOI

2022

The master equation: general discussion.

J. Aerssens, M. P. Burke, C. Cavallotti, N. Green, W. Green, Hua Guo, D. Heard, M. Hochlaf, A. Jasper, S. Klippenstein, Keith T. Kuwata, Joseph E Lawrence, A. Mebel, A. Mullin, Thanh Lam Nguyen, M. Olzmann, D. Osborn, M. Pfeifle, Jean-Michel Plane, P. Robertson, S. Robertson, Magdalena Salzburger, P. Seakins, R. Shannon, O. Shiels, A. Trevitt, C. Vallance, O. Welz, Xuefei Xu, J. Zádor, Rui-Ming Zhang

Faraday discussions

DOI

2021

Energy Dependence of Ensemble-Averaged Energy Transfer Moments and Its Effect on Competing Decomposition Reactions

Ruiming Zhang, Xuefei Xu, Donald G. Truhlar

The Journal of Physical Chemistry A

DOI

2021

TUMME: Tsinghua University Minnesota Master Equation program

Ruiming Zhang, Xuefei Xu, Donald G. Truhlar

Computer Physics Communications

DOI

2021

Large Anharmonic Effects on Tunneling and Kinetics: Reaction of Propane with Muonium

Lu Gem Gao, Donald G. Fleming, Donald G. Truhlar, Xuefei Xu

The Journal of Physical Chemistry Letters

DOI

2021

Single atom catalysts supported on N-doped graphene toward fast kinetics in Li–S batteries: a theoretical study

Xu Han, Zeyun Zhang, Xuefei Xu

Journal of Materials Chemistry A

DOI

2021

A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals

Wenqi Chen, Xuan Guo, Lifang Chen, Ruiming Zhang, Yan Li, Haisong Feng, Xuefei Xu, Xin Zhang

Physical Chemistry Chemical Physics

DOI

2021

Correction: A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals

Wenqi Chen, Xuan Guo, Lifang Chen, Ruiming Zhang, Yan Li, Haisong Feng, Xuefei Xu, Xin Zhang

Physical Chemistry Chemical Physics

DOI

2020

Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium–Ligand Bonds

Junwei Lucas Bao, Bradley K. Welch, Inga S. Ulusoy, Xin Zhang, Xuefei Xu, Angela K. Wilson, Donald G. Truhlar

The Journal of Physical Chemistry A

DOI

2020

Water Catalysis of the Reaction of Methanol with OH Radical in the Atmosphere is Negligible

Junjun Wu, Lu Gem Gao, Zoltán Varga, Xuefei Xu, Wei Ren, Donald G. Truhlar

Angewandte Chemie

DOI

2020

A chemically consistent rate constant for the reaction of nitrogen dioxide with the oxygen atom

Yan Li, S. Javoy, Rémy Mével, Xuefei Xu

Physical Chemistry Chemical Physics

DOI

2020

Efficient Heteronuclear Diatom Electrocatalyst for Nitrogen Reduction Reaction: Pd–Nb Diatom Supported on Black Phosphorus

Zeyun Zhang, Xuefei Xu

ACS Applied Materials & Interfaces

DOI

2020

Low-Pressure Limit of Competitive Unimolecular Reactions

Ruiming Zhang, Xuefei Xu, Donald G. Truhlar

Journal of the American Chemical Society

DOI

2019

Understanding the Separation Mechanism of C2H6/C2H4 on Zeolitic Imidazolate Framework ZIF-7 by Periodic DFT Investigations

Zeyun Zhang, Ke Yang, Xuefei Xu

The Journal of Physical Chemistry C

DOI

2019

Quantum Effects on H2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving

Lu Gem Gao, Ruiming Zhang, Xuefei Xu, Donald G. Truhlar

Journal of the American Chemical Society

DOI

2019

Kinetics of the Toluene Reaction with OH Radical

Ruiming Zhang, Donald G. Truhlar, Xuefei Xu

Research

DOI

2019

Computational kinetics of the hydrogen abstraction reactions of n -propanol and iso-propanol by OH radical

Xuan Guo, Ruiming Zhang, Lu Gem Gao, Xin Zhang, Xuefei Xu

Physical Chemistry Chemical Physics

DOI

2019

Accurate entropy calculation for large flexible hydrocarbons using a multi-structural 2-dimensional torsion method

Junjun Wu, Hongbo Ning, Xuefei Xu, Wei Ren

Physical Chemistry Chemical Physics

DOI

2018

Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures

Lu Gem Gao, Jingjing Zheng, Antonio Fernández‐Ramos, Donald G. Truhlar, Xuefei Xu

Journal of the American Chemical Society

DOI

2017

Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory

Hui Zhang, Xin Zhang, Donald G. Truhlar, Xuefei Xu

The Journal of Physical Chemistry A

DOI

2017

Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH 3 OH by Triplet Oxygen Atoms

Rubén Meana‐Pañeda, Xuefei Xu, He Ma, Donald G. Truhlar

The Journal of Physical Chemistry A

DOI

2017

Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory

Junwei Lucas Bao, Xin Zhang, Xuefei Xu, Donald G. Truhlar

Physical Chemistry Chemical Physics

DOI

2016

Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate

Xiaoyu Li, Xuefei Xu, Xiaoqing You, Donald G. Truhlar

The Journal of Physical Chemistry A

DOI

2015

Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole.

Shaohong L Li, Xuefei Xu, D. Truhlar

Physical Chemistry, Chemical Physics - PCCP

DOI

2015

Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals

J. Bao, Haoyu S Yu, Kai-Ning Duanmu, M. Makeev, Xuefei Xu, D. Truhlar

DOI

2015

Ultraviolet Absorption Spectrum of Malonaldehyde in Water Is Dominated by Solvent-Stabilized Conformations.

Xuefei Xu, Jing-Jing Zheng, D. Truhlar

Journal of the American Chemical Society

DOI

2015

Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole.

Shaohong L Li, Xuefei Xu, Chad E. Hoyer, D. Truhlar

Journal of Physical Chemistry Letters

DOI

2015

Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

Xuefei Xu, Wen-Jing Zhang, Mingsheng Tang, D. Truhlar

Journal of Chemical Theory and Computation

DOI

2014

Diabatization based on the dipole and quadrupole: the DQ method.

Chad E. Hoyer, Xuefei Xu, Dong-Xia Ma, L. Gagliardi, D. Truhlar

Journal of Chemical Physics

DOI

2014

Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol

Ke R. Yang, Xuefei Xu, Jing-Jing Zheng, D. Truhlar

DOI

2014

Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations.

Si-Jie Luo, B. Averkiev, Ke R. Yang, Xuefei Xu, D. Truhlar

Journal of Chemical Theory and Computation

DOI

2014

Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates.

Bo Wang, Ke R. Yang, Xuefei Xu, Miho Isegawa, Hannah R. Leverentz, D. Truhlar

Accounts of Chemical Research

DOI

2014

Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms.

Xuefei Xu, Ke R. Yang, D. Truhlar

Journal of Chemical Theory and Computation

DOI

2014

Anchor Points Reactive Potential for Bond-Breaking Reactions.

Ke R. Yang, Xuefei Xu, D. Truhlar

Journal of Chemical Theory and Computation

DOI

2014

Photodissociation dynamics of phenol: multistate trajectory simulations including tunneling.

Xuefei Xu, Jing-Jing Zheng, Ke R. Yang, D. Truhlar

Journal of the American Chemical Society

DOI

2014

Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections.

Shaohong L Li, A. Marenich, Xuefei Xu, D. Truhlar

Journal of Physical Chemistry Letters

DOI

2014

Army ants tunneling for classical simulations

Jing-Jing Zheng, Xuefei Xu, R. Meana-Pañeda, D. Truhlar

DOI

2013

Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol.

Xuefei Xu, Ke R. Yang, D. Truhlar

Journal of Chemical Theory and Computation

DOI

2013

Direct diabatization of electronic states by the fourfold-way: Including dynamical correlation by multi-configuration quasidegenerate perturbation theory with complete active space self-consistent-field diabatic molecular orbitals

Ke R. Yang, Xuefei Xu, D. Truhlar

DOI

2013

Adsorption on Fe-MOF-74 for C1–C3 Hydrocarbon Separation

Pragya Verma, Xuefei Xu, D. Truhlar

DOI

2012

Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal.

E. Papajak, Prasenjit Seal, Xuefei Xu, D. Truhlar

Journal of Chemical Physics

DOI

2012

Multistructural variational transition state theory: kinetics of the hydrogen abstraction from carbon-2 of 2-methyl-1-propanol by hydroperoxyl radical including all structures and torsional anharmonicity.

Xuefei Xu, Tao Yu, E. Papajak, D. Truhlar

Journal of Physical Chemistry A

DOI

2012

Multi-structural variational transition state theory: kinetics of the 1,5-hydrogen shift isomerization of the 1-butoxyl radical including all structures and torsional anharmonicity.

Xuefei Xu, E. Papajak, Jing-Jing Zheng, D. Truhlar

Physical Chemistry, Chemical Physics - PCCP

DOI

2012

Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals.

Xuefei Xu, D. Truhlar

Journal of Chemical Theory and Computation

DOI

2011

Minimally augmented Karlsruhe basis sets

Jing-Jing Zheng, Xuefei Xu, D. Truhlar

DOI

2011

How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States?

Xuefei Xu, I. Alecu, D. Truhlar

Journal of Chemical Theory and Computation

DOI

2011

Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds.

Xuefei Xu, D. Truhlar

Journal of Chemical Theory and Computation

DOI

2011

Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions.

E. Papajak, Jing-Jing Zheng, Xuefei Xu, Hannah R. Leverentz, D. Truhlar

Journal of Chemical Theory and Computation

DOI

2008

INTRAMOLECULAR CHARGE TRANSFER AND PHOTOISOMERIZATION OF THE DCM STYRENE DYE: A THEORETICAL STUDY

Xuefei Xu, Rui-Qin Q. Zhang, Ze-Xing Cao, Qian-er Zhang

DOI

2007

Theoretical study on the singlet excited state of pterin and its deactivation pathway.

Xing Chen, Xuefei Xu, Ze-Xing Cao

Journal of Physical Chemistry A

DOI

2007

What definitively controls the photochemical activity of methylbenzonitriles and methylanisoles? Insights from theory.

Xuefei Xu, Ze-Xing Cao, Qian-er Zhang

Journal of Physical Chemistry A

DOI

2006

Computational characterization of low-lying states and intramolecular charge transfers in N-phenylpyrrole and the planar-rigidized fluorazene.

Xuefei Xu, Ze-Xing Cao, Qian-er Zhang

Journal of Physical Chemistry A

DOI

2005

Theoretical study of photoinduced singlet and triplet excited states of 4-dimethylaminobenzonitrile and its derivatives.

Xuefei Xu, Ze-Xing Cao, Qian-er Zhang

Journal of Chemical Physics

DOI

精选作品

期刊论文

Cross-linking reaction kinetics of cubic hydrogen silsesquioxane radicals: A theoretical study

Pressure-Dependent Kinetics of o- Xylene Peroxy Radical Chemistry

Ion-Modulated Ostwald Ripening Dynamics of Nitrogen Nanobubble Pairs

Nanobubble Nucleation and Dissolution Near the Anatase (101)–Water Interface

Semiclassical Multi-State Dynamics of High-Energy O + O 2 Collisions: Influence of Electronic Excitation on Energy Relaxation

Nonadiabatic Direct Dynamics Simulation of Photoinduced Isomerization of Cubic Hydrogen Silsesquioxane

Solvent effect on the electrocatalytic nitrogen reduction reaction: a deep potential molecular dynamics simulation with enhanced sampling for the case of the ruthenium single atom catalyst

Truncated Multipath Variational Transition State Theory and Intramolecular Hydrogen Bond Effect Study for Kinetics of Ethylenediamine Reactions with Nitroglycerin and 1,2,4-Butanetriol Trinitrate

Improvement of Fourteen Coupled Global Potential Energy Surfaces of 3 A′ States of O + O 2

The catalytic role of triphenyl bismuth in curing reactions: a theoretical study

Thermal Response of Nanobubble Suspensions under Freeze–Thaw Cycles through Experiment and Molecular Dynamics Simulations

Anharmonic effect in the hydrogen atom abstraction reaction kinetics of amino radicals and methanol

Modulation of Electric Field and Interface on Competitive Reaction Mechanisms

High-temperature non-equilibrium atom–diatom collisional energy transfer

Understanding the Influence of Electrode Potential on Differently Charged Hydrogen Sources in a Hydrogen Evolution Reaction under Neutral Environments

Improved Near-Neutral Hydrogen Evolution Reaction Kinetics through Electrolyte Engineering with the Efficient Hydrogen Source NH4+

Atomistic insights into two-stage combustion of a single boron nanoparticle via reactive molecular dynamics

Hydroxide and Hydronium Ions Modulate the Dynamic Evolution of Nitrogen Nanobubbles in Water

Double-Layer Distribution of Hydronium and Hydroxide Ions in the Air–Water Interface

Spectroscopy of triatomic [Si, P, O] molecules

Theoretical Kinetics studies of isoprene peroxy radical chemistry: The fate of Z-δ-(4-OH, 1-OO)-ISOPOO radical

Nonadiabatic Coupling in Trajectory Surface Hopping: Accurate Time Derivative Couplings by the Curvature-Driven Approximation

TUMME 2023: Tsinghua University Minnesota Master Equation program. New version announcement

Indirect Modulation of Cu Atoms Supported on Black Phosphorus for Fast Kinetic Li–S Batteries: A Theoretical Study

Comprehensive Theoretical Study on Four Typical Intramolecular Hydrogen Shift Reactions of Peroxy Radicals: Multireference Character, Recommended Model Chemistry, and Kinetics

MSTor 2023: A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates

Direct Nonadiabatic Dynamics of Ammonia with Curvature-Driven Coherent Switching with Decay of Mixing and with Fewest Switches with Time Uncertainty: An Illustration of Population Leaking in Trajectory Surface Hopping Due to Frustrated Hops

Mechanistic insights into trisulfur radical generation in lithium–sulfur batteries

Correction to "Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions".

(Co,Ni)Se2/C@FeOOH中空笼状纳米结构的自旋调控加速水氧化催化研究（英文）

Observing Intramolecular Vibrational Energy Redistribution via the Short-Time Fourier Transform

Fragmentation modeling of gas-phase ionic liquid clusters in high-voltage electric field

Identification of Torsional Modes in Complex Molecules Using Redundant Internal Coordinates: The Multistructural Method with Torsional Anharmonicity with a Coupled Torsional Potential and Delocalized Torsions

On the role of surface charge and surface tension tuned by surfactant in stabilizing bulk nanobubbles

Coupling Effects of Ionic Surfactants and Electrolytes on the Stability of Bulk Nanobubbles

Mechanistic Study on Enhanced Electrocatalytic Nitrogen Reduction Reaction by Mo Single Clusters Supported on MoS2

g‐C3N4‐Supported Metal‐Pair Catalysts toward Efficient Electrocatalytic Nitrogen Reduction: A Computational Evaluation

Mechanistic Insights into Electrocatalytic Nitrogen Reduction Reaction on the Pd‐W Heteronuclear Diatom Supported on C2N Monolayer: Role of H Pre‐Adsorption

How sodium chloride extends lifetime of bulk nanobubbles in water

Master equation study of hydrogen abstraction from HCHO by OH via a chemically activated intermediate

Pressure-dependent kinetics of the o -xylene reaction with OH radicals

Collisional energy transfer: general discussion.

The master equation: general discussion.

Energy Dependence of Ensemble-Averaged Energy Transfer Moments and Its Effect on Competing Decomposition Reactions

TUMME: Tsinghua University Minnesota Master Equation program

Large Anharmonic Effects on Tunneling and Kinetics: Reaction of Propane with Muonium

Single atom catalysts supported on N-doped graphene toward fast kinetics in Li–S batteries: a theoretical study

A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals

Correction: A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals

Predicting Bond Dissociation Energies and Bond Lengths of Coordinatively Unsaturated Vanadium–Ligand Bonds

Water Catalysis of the Reaction of Methanol with OH Radical in the Atmosphere is Negligible

A chemically consistent rate constant for the reaction of nitrogen dioxide with the oxygen atom

Efficient Heteronuclear Diatom Electrocatalyst for Nitrogen Reduction Reaction: Pd–Nb Diatom Supported on Black Phosphorus

Low-Pressure Limit of Competitive Unimolecular Reactions

Understanding the Separation Mechanism of C2H6/C2H4 on Zeolitic Imidazolate Framework ZIF-7 by Periodic DFT Investigations

Quantum Effects on H2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving

Kinetics of the Toluene Reaction with OH Radical

Computational kinetics of the hydrogen abstraction reactions of n -propanol and iso-propanol by OH radical

Accurate entropy calculation for large flexible hydrocarbons using a multi-structural 2-dimensional torsion method

Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures

Nonmonotonic Temperature Dependence of the Pressure-Dependent Reaction Rate Constant and Kinetic Isotope Effect of Hydrogen Radical Reaction with Benzene Calculated by Variational Transition-State Theory

Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH 3 OH by Triplet Oxygen Atoms

Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory

Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate

Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole.

Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Nonlocal Correlation Functionals

Ultraviolet Absorption Spectrum of Malonaldehyde in Water Is Dominated by Solvent-Stabilized Conformations.

Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole.

Do Practical Standard Coupled Cluster Calculations Agree Better than Kohn-Sham Calculations with Currently Available Functionals When Compared to the Best Available Experimental Data for Dissociation Energies of Bonds to 3d Transition Metals?

Diabatization based on the dipole and quadrupole: the DQ method.

Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol

Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations.

Quantum mechanical fragment methods based on partitioning atoms or partitioning coordinates.

Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms.

Anchor Points Reactive Potential for Bond-Breaking Reactions.

Photodissociation dynamics of phenol: multistate trajectory simulations including tunneling.

Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections.

Army ants tunneling for classical simulations