070304-物理化学

分子反应动力学理论计算

2005-09--2011-03   中国科学院化学研究所   博士

   

2011-04~现在, 中国科学院化学研究所, 助研，副研
2005-09~2011-03,中国科学院化学研究所, 博士

   

（1） An Ab Initio Neural Network Potential Energy Surface for the Dimer of Formic Acid and Further Quantum Tunneling Dynamics, ACS OMEGA, 8, 17296, 2023, 第 4 作者
（2） Quantum Dynamics Calculations on Isotope Effects of Hydrogen Transfer Isomerization in Formic Acid Dimer, Chinese Journal of Chemical Physics, 36, 545, 2023, 第 11 作者
（3） A theoretical study on laser cooling feasibility of XH (X = As, Sb and Bi): effects of intersystem crossings and spin-orbit couplings, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2022, 第 2 作者
（4） Accurate Quantum Dynamics of the Simplest Isomerization System Involving Double-H Transfer, CHIN. J. CHEM. PHYS. 35, 185, 2022, 第 2 作者
（5） Ring Polymer Molecular Dynamics of the C(~1D)+H_2 Reaction on the Most Recent Potential Energy Surfaces, CHINESE JOURNAL OF CHEMICAL PHYSICS, 2021, 第 1 作者
（6） Dynamics and kinetics of the Si(D-1) + H-2/D-2 reactions on a new global ab initio potential energy surface, PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 2021, 第 1 作者
（7） The PBFC-PI Quantum Dynamical Method and Its Applications, CHEMICALJOURNALOFCHINESEUNIVERSITIESCHINESE, 2021, 第 2 作者
（8） Efficient Quantum Mechanical Calculations of Mode-Specific Tunneling Splittings upon Fundamental Excitation in the Dimer of Formic Acid, JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 第 11 作者
（9） Quantum Dynamics Study of the C(D-1) + HD Reaction on the (a)over-tilde(1)A ' and (b)over-tildeA '' Potential Energy Surfaces, JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 第 11 作者
（10） Accurate quantum mechanical calculations on deuterated vinylidene isomerization, JOURNAL OF CHEMICAL PHYSICS, 2020, 第 2 作者
（11） Quantum Dynamics Study of the C(D-1) + HD Reaction on the (a)over-tilde(1)A ' and (b)over-tilde(1)A '' Potential Energy Surfaces, JOURNAL OF PHYSICAL CHEMISTRY A, 2020, 第 11 作者
（12） Double Proton Transfer in the Dimer of Formic Acid: An Efficient Quantum Mechanical Scheme, FRONTIERS IN CHEMISTRY, 2019, 第 2 作者
（13） 双分子反应中的范德华作用, van der Waals Interactions in Bimolecular Reactions, CHINESE JOURNAL OF CHEMICAL PHYSICS, 2019, 第 1 作者
（14） Conical intersection-regulated intermediates in bimolecular reactions: Insights from C(D-1), SCIENCE ADVANCES, 2019, 第 2 作者
（15） Quasiclassical trajectory study of the C(D-1) + HD reaction, RSC ADVANCES, 2017, 第 11 作者
（16） Laser cooling of CaBr molecules and production of ultracold Br atoms: A theoretical study including spin-orbit coupling, JOURNAL OF CHEMICAL PHYSICS, 2017, 第 11 作者
（17） Dynamical importance of van der Waals saddle and excited potential surface in C(D-1) + D-2 complex-forming reaction, NATURE COMMUNICATIONS, 2017, 第 11 作者
（18） Laser cooling of copper monofluoride: a theoretical study including spin-orbit coupling, RSC ADVANCES, 2016, 第 2 作者
（19） Extensive theoretical study on electronically excited states of calcium monochloride: Molecular laser cooling and production of ultracold chlorine atoms, JOURNAL OF CHEMICAL PHYSICS, 2016, 第 3 作者
（20） Theoretical Study on Mechanism and Kinetics of Reaction of O(P-3) with Propane, CHINESE JOURNAL OF CHEMICAL PHYSICS, 2016, 第 2 作者
（21） Quantum mechanical differential and integral cross sections for the C(D-1) + H-2(nu=0, j=0) -> CH(nu ', j ') plus H reaction, JOURNAL OF CHEMICAL PHYSICS, 2015, 第 2 作者
（22） Quasiclassical Trajectory Study of the C(D-1) + H-2 -> CH plus H Reaction on a New Global ab Initio Potential Energy Surface, JOURNAL OF PHYSICAL CHEMISTRY A, 2014, 第 11 作者
（23） Kinetic study on the H+SiH4 abstraction reaction using an ab initio potential energysurface, J CHEM PHYS, 2011, 第 1 作者

   

（ 1 ） 面向化学反应的模式相关耦合量子动力学理论方法 及其程序化, 参与, 国家任务, 2022-01--2026-12