Molecular Reaction Dynamics by Theory

Rotational excitation of the interstellar NH2 radical by H2

2017

期刊 The Journal of Chemical Physics

作者 Nezha Bouhafs · François Lique · Alexandre Faure · Aurore Bacmann · Jun Li · Hua Guo

An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2

2016

期刊 Physical Chemistry Chemical Physics

作者 Jun Li · Richard Dawes · Hua Guo

Full-dimensional global potential energy surfaces describing abstraction and exchange for the H + H2S reaction

2016

期刊 The Journal of Chemical Physics

作者 Dandan Lu · Jun Li

Imaging a multidimensional multichannel potential energy surface: Photodetachment of H−(NH3) and NH4−

2016

期刊 The Journal of Chemical Physics

作者 Qichi Hu · Hongwei Song · Christopher J. Johnson · Jun Li · Hua Guo · Robert E. Continetti

Mode specific dynamics in the H2 + SH → H + H2S reaction

2016

期刊 Physical Chemistry Chemical Physics

作者 Dandan Lu · Ji Qi · Minghui Yang · Jörg Behler · Hongwei Song · Jun Li

Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface

2016

期刊 The Journal of Chemical Physics

作者 Hongwei Song · Yunpeng Lu · Jun Li · Minghui Yang · Hua Guo

Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

2016

期刊 The Journal of Chemical Physics

作者 Brian Kolb · Bin Zhao · Jun Li · Bin Jiang · Hua Guo

Potential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approach

2016

期刊 International Reviews in Physical Chemistry

作者 Bin Jiang · Jun Li · Hua Guo

Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A′ potential energy surface

2016

期刊 Physical Chemistry Chemical Physics

作者 Mengna Bai · Dandan Lu · Yongle Li · Jun Li

An experimental and theoretical study on rotational constants of vibrationally excited CH2OO

2015

期刊 Chemical Physics Letters

作者 Masakazu Nakajima · Qiang Yue · Jun Li · Hua Guo · Yasuki Endo

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system

2015

期刊 The Journal of Chemical Physics

作者 Jun Li · Jun Chen · Zhiqiang Zhao · Daiqian Xie · Dong H. Zhang · Hua Guo

Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction

2015

期刊 The Journal of Chemical Physics

作者 Jun Li · Hua Guo

Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations

2015

期刊 Molecular Physics

作者 Moumita Majumder · Samuel E. Hegger · Richard Dawes · Sergei Manzhos · Xiao-Gang Wang · Carrington Tucker · Jun Li · Hua Guo

Final state-resolved mode specificity in HX + OH → X + H2O (X = F and Cl) reactions: A quasi-classical trajectory study

2015

期刊 The Journal of Chemical Physics

作者 Jun Li · Jose C. Corchado · Joaquin Espinosa-Garcia · Hua Guo

From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions

2015

期刊 The Journal of Physical Chemistry A

作者 Jun Li · Bin Jiang · Hongwei Song · Jianyi Ma · Bin Zhao · Richard Dawes · Hua Guo

Full-Dimensional Potential Energy Surface and Ro-vibrational Levels of Dioxirane

2015

期刊 The Journal of Physical Chemistry A

作者 Jun Li · Hua Guo

Infrared spectrum of the simplest Criegee intermediate CH2OO at resolution 0.25 cm−1 and new assignments of bands 2ν9 and ν5

2015

期刊 The Journal of Chemical Physics

作者 Yu-Hsuan Huang · Jun Li · Hua Guo · Yuan-Pern Lee

Insights into the bond-selective reaction of Cl + HOD(nOH) → HCl + OD

2015

期刊 Physical Chemistry Chemical Physics

作者 Jun Li · Hongwei Song · Hua Guo

Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods

2015

期刊 The Journal of Chemical Physics

作者 Yan Wang · Jun Li · Liuyang Chen · Yunpeng Lu · Minghui Yang · Hua Guo

Near Spectroscopically Accurate Ab Initio Potential Energy Surface for NH4+and Variational Calculations of Low-Lying Vibrational Levels

2015

期刊 The Journal of Physical Chemistry A

作者 Huixian Han · Hongwei Song · Jun Li · Hua Guo

Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system

2015

期刊 The Journal of Chemical Physics

作者 Jun Li · Hua Guo

Rate Coefficient for the4Heμ + CH4Reaction at 500 K: Comparison between Theory and Experiment

2015

期刊 The Journal of Physical Chemistry B

作者 Donald J. Arseneau · Donald G. Fleming · Yongle Li · Jun Li · Yury V. Suleimanov · Hua Guo

State-Resolved Quantum Dynamics of Photodetachment of HCO2−/DCO2− on an Accurate Global Potential Energy Surface

2015

期刊 The Journal of Physical Chemistry A

作者 Lindong Zou · Jun Li · Hui Wang · Jianyi Ma · Hua Guo

Vibrational energy levels of the simplest Criegee intermediate (CH2OO) from full-dimensional Lanczos, MCTDH, and MULTIMODE calculations

2015

期刊 The Journal of Chemical Physics

作者 Hua-Gen Yu · Steve Ndengue · Jun Li · Richard Dawes · Hua Guo

A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration

2014

期刊 Theoretical Chemistry Accounts

作者 Yan Wang · Jun Li · Hua Guo · Minghui Yang

A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction

2014

期刊 Phys. Chem. Chem. Phys.

作者 Jun Li · Hua Guo

Effects of reactant rotational excitation on reactivity: Perspectives from the sudden limit

2014

期刊 The Journal of Chemical Physics

作者 Bin Jiang · Jun Li · Hua Guo

Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction: A six-dimensional study

2014

期刊 The Journal of Chemical Physics

作者 Hongwei Song · Jun Li · Bin Jiang · Minghui Yang · Yunpeng Lu · Hua Guo

Full-dimensional characterization of photoelectron spectra of HOCO−and DOCO−and tunneling facilitated decay of HOCO prepared by anion photodetachment

2014

期刊 The Journal of Chemical Physics

作者 Jun Wang · Jun Li · Jianyi Ma · Hua Guo

Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH)

2014

期刊 Theoretical Chemistry Accounts

作者 Benjamin Alday · Ryan Johnson · Jun Li · Hua Guo

搜索

按关键词搜索

类别

搜索结果: 30 (98)

Rotational excitation of the interstellar NH2 radical by H2

An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2

Full-dimensional global potential energy surfaces describing abstraction and exchange for the H + H2S reaction

Imaging a multidimensional multichannel potential energy surface: Photodetachment of H−(NH3) and NH4−

Mode specific dynamics in the H2 + SH → H + H2S reaction

Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface

Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

Potential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approach

Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A′ potential energy surface

An experimental and theoretical study on rotational constants of vibrationally excited CH2OO

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system

Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction

Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations

Final state-resolved mode specificity in HX + OH → X + H2O (X = F and Cl) reactions: A quasi-classical trajectory study

From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions

Full-Dimensional Potential Energy Surface and Ro-vibrational Levels of Dioxirane

Infrared spectrum of the simplest Criegee intermediate CH2OO at resolution 0.25 cm−1 and new assignments of bands 2ν9 and ν5

Insights into the bond-selective reaction of Cl + HOD(nOH) → HCl + OD

Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods

Near Spectroscopically Accurate Ab Initio Potential Energy Surface for NH4+and Variational Calculations of Low-Lying Vibrational Levels

Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system

Rate Coefficient for the4Heμ + CH4Reaction at 500 K: Comparison between Theory and Experiment

State-Resolved Quantum Dynamics of Photodetachment of HCO2−/DCO2− on an Accurate Global Potential Energy Surface

Vibrational energy levels of the simplest Criegee intermediate (CH2OO) from full-dimensional Lanczos, MCTDH, and MULTIMODE calculations

A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration

A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction

Effects of reactant rotational excitation on reactivity: Perspectives from the sudden limit

Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction: A six-dimensional study

Full-dimensional characterization of photoelectron spectra of HOCO−and DOCO−and tunneling facilitated decay of HOCO prepared by anion photodetachment

Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH)