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On the role of surface charge and surface tension tuned by surfactant in bulk nanobubbles APPLIED SURFACE SCIENCE[0169-4332], Published 2023, Volume 608,
Fragmentation modeling of gas-phase ionic liquid clusters in high-voltage electric field FUEL[0016-2361], Published 2023, Volume 335,
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 JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2023, Volume 19, Issue 6, Pages 1672-1685
MSTor 2023: A new version of the computer code for multistructural torsional anharmonicity, now with automatic torsional identification using redundant internal coordinates COMPUTER PHYSICS COMMUNICATIONS[0010-4655], Published 2023, Volume 288,
TUMME: Tsinghua University Minnesota Master Equation program COMPUTER PHYSICS COMMUNICATIONS[0010-4655], Published 2022, Volume 270,
g-C3N4-Supported Metal-Pair Catalysts toward Efficient Electrocatalytic Nitrogen Reduction: A Computational Evaluation ADVANCED THEORY AND SIMULATIONS[2513-0390], Published 2022, Volume 5, Issue 6,
How sodium chloride extends lifetime of bulk nanobubbles in water SOFT MATTER[1744-683X], Published 2022, Volume 18, Issue 15, Pages 2968-2978
Pressure-dependent kinetics of the o-xylene reaction with OH radicals PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076], Published 2022, Volume 24, Issue 15, Pages 8672-8682
Mechanistic Insights into Electrocatalytic Nitrogen Reduction Reaction on the Pd-W Heteronuclear Diatom Supported on C2N Monolayer: Role of H Pre-Adsorption ENERGY & ENVIRONMENTAL MATERIALS[2575-0348], Published 2022, Volume 6, Issue 2,
Observing Intramolecular Vibrational Energy Redistribution via the Short-Time Fourier Transform JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2022, Volume 126, Issue 19, Pages 3006-3014
Mechanistic Study on Enhanced Electrocatalytic Nitrogen Reduction Reaction by Mo Single Clusters Supported on MoS2 ACS APPLIED MATERIALS & INTERFACES[1944-8244], Published 2022,
Mechanistic Study on Enhanced Electrocatalytic Nitrogen Reduction Reaction by Mo Single Clusters Supported on MoS2 ACS APPLIED MATERIALS & INTERFACES[1944-8244], Published 2022, Volume 14, Issue 25, Pages 28900-28910
Master equation study of hydrogen abstraction from HCHO by OH via a chemically activated intermediate FARADAY DISCUSSIONS[1359-6640], Published 2022, Volume 238, Pages 431-460
Coupling Effects of Ionic Surfactants and Electrolytes on the Stability of Bulk Nanobubbles NANOMATERIALS[2079-4991], Published 2022, Volume 12, Issue 19,
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 JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2022, Volume 18, Issue 12, Pages 7671-7682
A chemically consistent rate constant for the reaction of nitrogen dioxide with the oxygen atom PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076], Published 2021, Volume 23, Issue 1, Pages 585-596
A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076], Published 2021,
A kinetics study on hydrogen abstraction reactions of cyclopentane by hydrogen, methyl, and ethyl radicals (vol 23, pg 7333, 2021) PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076], Published 2021,
Large Anharmonic Effects on Tunneling and Kinetics: Reaction of Propane with Muonium JOURNAL OF PHYSICAL CHEMISTRY LETTERS[1948-7185], Published 2021, Volume 12, Issue 17, Pages 4154-4159
Single atom catalysts supported on N-doped graphene toward fast kinetics in Li-S batteries: a theoretical study JOURNAL OF MATERIALS CHEMISTRY A[2050-7488], Published 2021, Volume 9, Issue 20, Pages 12225-12235
Energy Dependence of Ensemble-Averaged Energy Transfer Moments and Its Effect on Competing Decomposition Reactions JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2021, Volume 125, Issue 28, Pages 6303-6313
Self-diffusion mechanisms based defect complexes in MoSi2 JOURNAL OF PHYSICS-CONDENSED MATTER[0953-8984], Published 2021, Volume 33, Issue 46,
Water Catalysis of the Reaction of Methanol with OH Radical in the Atmosphere is Negligible ANGEWANDTE CHEMIE-INTERNATIONAL EDITION[1433-7851], Published 2020, Volume 59, Issue 27, Pages 10826-10830
Low-Pressure Limit of Competitive Unimolecular Reactions JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[0002-7863], Published 2020, Volume 142, Issue 37, Pages 16064-16071
Accurate entropy calculation for large flexible hydrocarbons using a multi-structural 2-dimensional torsion method PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076], Published 2019, Volume 21, Issue 19, Pages 10003-10010
Quantum Effects on H-2 Diffusion in Zeolite RHO: Inverse Kinetic Isotope Effect for Sieving JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[0002-7863], Published 2019, Volume 141, Issue 34, Pages 13635-13642
Computational kinetics of the hydrogen abstraction reactions of: N -propanol and iso-propanol by OH radical Physical Chemistry Chemical Physics[1463-9076], Published 2019, Volume 21, Issue 44, Pages 24458-24468
Understanding the Separation Mechanism of C2H6/C2H4 on Zeolitic Imidazolate Framework ZIF-7 by Periodic DFT Investigations Journal of Physical Chemistry C[1932-7447], Published 2019, Volume 124, Issue 1, Pages 256-266
Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[0002-7863], Published 2018, Volume 140, Issue 8, Pages 2906-2918
Predicting bond dissociation energy and bond length for bimetallic diatomic molecules: a challenge for electronic structure theory PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076], Published 2017, Volume 19, Issue 8, Pages 5839-5854
Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH3OH by Triplet Oxygen Atoms JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2017, Volume 121, Issue 8, Pages 1694-1708
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 Journal of Physical Chemistry A[1089-5639], Published 2017, Volume 121, Issue 47, Pages 9033-9044
Benchmark Calculations for Bond Dissociation Enthalpies of Unsaturated Methyl Esters and the Bond Dissociation Enthalpies of Methyl Linolenate JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2016, Volume 120, Issue 23, Pages 4025-4036
Computational simulation and interpretation of the low-lying excited electronic states and electronic spectrum of thioanisole PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076], Published 2015, Volume 17, Issue 31, Pages 20093-20099
Density Functional Theory of the Water Splitting Reaction on Fe(0): Comparison of Local and Non local Correlation Functionals ACS CATALYSIS[2155-5435], Published 2015, Volume 5, Issue 4, Pages 2070-2080
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? JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2015, Volume 11, Issue 5, Pages 2036-2052
Nonintuitive Diabatic Potential Energy Surfaces for Thioanisole JOURNAL OF PHYSICAL CHEMISTRY LETTERS[1948-7185], Published 2015, Volume 6, Issue 17, Pages 3352-3359
Ultraviolet Absorption Spectrum of Malonaldehyde in Water Is Dominated by Solvent-Stabilized Conformations JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[0002-7863], Published 2015, Volume 137, Issue 25, Pages 8026-8029
Anchor Points Reactive Potential for Bond-Breaking Reactions JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2014, Volume 10, Issue 3, Pages 924-933
Army ants tunneling for classical simulations CHEMICAL SCIENCE[2041-6520], Published 2014, Volume 5, Issue 5, Pages 2091-2099
Configuration Interaction-Corrected Tamm-Dancoff Approximation: A Time-Dependent Density Functional Method with the Correct Dimensionality of Conical Intersections JOURNAL OF PHYSICAL CHEMISTRY LETTERS[1948-7185], Published 2014, Volume 5, Issue 2, Pages 322-328
Density Functional Theory of Open-Shell Systems. The 3d-Series Transition-Metal Atoms and Their Cations JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2014, Volume 10, Issue 1, Pages 102-121
Diabatization based on the dipole and quadrupole: The DQ method JOURNAL OF CHEMICAL PHYSICS[0021-9606], Published 2014, Volume 141, Issue 11, Pages -
Full-dimensional potentials and state couplings and multidimensional tunneling calculations for the photodissociation of phenol Chemical Science[2041-6520], Published 2014, Volume 5, Issue 12, Pages 4661-4680
Photodissociation Dynamics of Phenol: Multistate Trajectory Simulations including Tunneling JOURNAL OF THE AMERICAN CHEMICAL SOCIETY[0002-7863], Published 2014, Volume 136, Issue 46, Pages 16378-16386
Quantum Mechanical Fragment Methods Based on Partitioning Atoms or Partitioning Coordinates ACCOUNTS OF CHEMICAL RESEARCH[0001-4842], Published 2014, Volume 47, Issue 9, Pages 2731-2738
Testing Noncollinear Spin-Flip, Collinear Spin-Flip, and Conventional Time-Dependent Density Functional Theory for Predicting Electronic Excitation Energies of Closed-Shell Atoms JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2014, Volume 10, Issue 5, Pages 2070-2084
Adsorption on Fe-MOF-74 for C1-C3 Hydrocarbon Separation JOURNAL OF PHYSICAL CHEMISTRY C[1932-7447], Published 2013, Volume 117, Issue 24, Pages 12648-12660
Combined Self-Consistent-Field and Spin-Flip Tamm-Dancoff Density Functional Approach to Potential Energy Surfaces for Photochemistry JOURNAL OF PHYSICAL CHEMISTRY LETTERS[1948-7185], Published 2013, Volume 4, Issue 2, Pages 253-258
Diabatic Molecular Orbitals, Potential Energies, and Potential Energy Surface Couplings by the 4-fold Way for Photodissociation of Phenol JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2013, Volume 9, Issue 8, Pages 3612-3625
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 CHEMICAL PHYSICS LETTERS[0009-2614], Published 2013, Volume 573, Pages 84-89
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 PHYSICAL CHEMISTRY CHEMICAL PHYSICS[1463-9076], Published 2012, Volume 14, Issue 12, Pages 4204-4216
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 Anharnnonicity JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2012, Volume 116, Issue 43, Pages 10480-10487
Performance of Effective Core Potentials for Density Functional Calculations on 3d Transition Metals JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2012, Volume 8, Issue 1, Pages 80-90
Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal JOURNAL OF CHEMICAL PHYSICS[0021-9606], Published 2012, Volume 137, Issue 10, Pages -
Accuracy of Effective Core Potentials and Basis Sets for Density Functional Calculations, Including Relativistic Effects, As Illustrated by Calculations on Arsenic Compounds JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2011, Volume 7, Issue 9, Pages 2766-2779
How Well Can Modern Density Functionals Predict Internuclear Distances at Transition States? JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2011, Volume 7, Issue 6, Pages 1667-1676
Methanol triggered ligand flip isomerization in a binuclear copper(I) complex and the luminescence response CHEMICAL COMMUNICATIONS[1359-7345], Published 2011, Volume 47, Issue 32, Pages 9179-9181
Minimally augmented Karlsruhe basis sets THEORETICAL CHEMISTRY ACCOUNTS[1432-881X], Published 2011, Volume 128, Issue 3, Pages 295-305
Perspectives on Basis Sets Beautiful: Seasonal Plantings of Diffuse Basis Functions JOURNAL OF CHEMICAL THEORY AND COMPUTATION[1549-9618], Published 2011, Volume 7, Issue 10, Pages 3027-3034
Electrophilic Aromatic Substitution: The Role of Electronically Excited States JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2010, Volume 114, Issue 14, Pages 4924-4933
Molecular Symmetry Properties of Conical Intersections and Nonadiabatic Coupling Terms: Theory and Quantum Chemical Demonstration for Cyclopenta-2,4-dienimine (C5H4NH) JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2010, Volume 114, Issue 9, Pages 2991-3010
Photoreactivity of a Push-Pull Merocyanine in Static Electric Fields: A Three-State Model of Isomerization Reactions Involving Conical Intersections JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2009, Volume 113, Issue 36, Pages 9779-9791
INTRAMOLECULAR CHARGE TRANSFER AND PHOTOISOMERIZATION OF THE DCM STYRENE DYE: A THEORETICAL STUDY JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY[0219-6336], Published 2008, Volume 7, Issue 4, Pages 719-736
Ligand- and anion-controlled formation of silver alkynyl oligomers from soluble precursors INORGANIC CHEMISTRY[0020-1669], Published 2008, Volume 47, Issue 6, Pages 1877-1879
Theoretical study on the singlet excited state of pterin and its deactivation pathway JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2007, Volume 111, Issue 38, Pages 9255-9262
What definitively controls the photochemical activity of methylbenzonitriles and methylanisoles? Insights from theory JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2007, Volume 111, Issue 26, Pages 5775-5783
Computational characterization of low-lying states and intramolecular charge transfers in N-phenylpyrrole and the planar-rigidized fluorazene JOURNAL OF PHYSICAL CHEMISTRY A[1089-5639], Published 2006, Volume 110, Issue 5, Pages 1740-1748
Theoretical study of photoinduced singlet and triplet excited states of 4-dimethylaminobenzonitrile and its derivatives JOURNAL OF CHEMICAL PHYSICS[0021-9606], Published 2005, Volume 122, Issue 19, Pages -
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