Xiaosong Li

发表

An ab initio direct classical trajectory study of s-tetrazine photodissociation

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2002 .

An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables

David B. Williams-Young, Alessio Petrone, Torin F. Stetina, 2018, The European Physical Journal B.

Two-Component Noncollinear Time-Dependent Spin Density Functional Theory for Excited State Calculations.

Giovanni Scalmani, Michael J Frisch, Joshua J Goings, 2017, Journal of chemical theory and computation.

Modulation of hybrid organic–perovskite photovoltaic performance by controlling the excited dynamics of fullerenes

Alex K.-Y. Jen, Chang-Zhi Li, David S. Ginger, 2015 .

Direct Atomic-Orbital-Based Relativistic Two-Component Linear Response Method for Calculating Excited-State Fine Structures.

Michael J Frisch, Joshua J Goings, Franco Egidi, 2016, Journal of chemical theory and computation.

A time-dependent Hartree-Fock approach for studying the electronic optical response of molecules in intense fields.

Dmitri A Romanov, Robert J Levis, H. Schlegel, 2005, Physical chemistry chemical physics : PCCP.

An atomic orbital based real-time time-dependent density functional theory for computing electronic circular dichroism band spectra.

Joshua J Goings, Xiaosong Li, Xiaosong Li, 2016, The Journal of chemical physics.

Single Transition State Serves Two Mechanisms. Ab Initio Classical Trajectory Calculations of the Substitution-Electron Transfer Branching Ratio in CH2O ¥- + CH3Cl

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2004 .

Energy-Specific Linear Response TDHF/TDDFT for Calculating High-Energy Excited States.

Michael J Frisch, Wenkel Liang, M. Frisch, 2011, Journal of chemical theory and computation.

Dielectric dependence of the first molecular hyperpolarizability for electro-optic chromophores.

Bruce H Robinson, Larry R Dalton, Wenkel Liang, 2011, The journal of physical chemistry. B.

Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO→H2+CO: Direct classical trajectory calculations by MP2 and density functional theory

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2000 .

Glyoxal photodissociation . II . An ab initio direct classical trajectory study of C 2 H 2 O 2 \ CO ¿ H 2 CO

H. Bernhard Schlegel, Xiaosong Li, John M. Millam, 2001 .

Density matrix search using direct inversion in the iterative subspace as a linear scaling alternative to diagonalization in electronic structure calculations

Michael J. Frisch, Gustavo E. Scuseria, H. Bernhard Schlegel, 2003 .

Quantum coherent plasmon in silver nanowires: a real-time TDDFT study.

Christine M Aikens, Feizhi Ding, C. Aikens, 2014, The Journal of chemical physics.

An efficient method for calculating dynamical hyperpolarizabilities using real-time time-dependent density functional theory.

Feizhi Ding, B. Eichinger, B. V. Van Kuiken, 2013, The Journal of chemical physics.

A Well-Tempered Hybrid Method for Solving Challenging Time-Dependent Density Functional Theory (TDDFT) Systems.

Chao Yang, Eugene Vecharynski, David B. Williams-Young, 2018, Journal of chemical theory and computation.

Glyoxal photodissociation . An ab initio direct classical trajectory study of C 2 H 2 O 2 \ H 2 ¿ 2 CO

Xiaosong Li, J. Millam, Xiaosong Li, 2001 .

Real‐time time‐dependent electronic structure theory

Joshua J. Goings, Xiaosong Li, Xiaosong Li, 2018 .

Glyoxal photodissociation. II. An ab initio direct classical trajectory study of C2H2O2→CO+H2CO

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2001 .

Ab initio molecular dynamics studies of the photodissociation of formaldehyde, H2CO→H2+CO: Direct classical trajectory calculations by MP2 and density functional theory

H. Bernhard Schlegel, H. Schlegel, Xiaosong Li, 2000 .

Car-Parrinello density matrix search with a first principles fictitious electron mass method for electronic wave function optimization.

Christopher L Moss, Wenkel Liang, Xiaosong Li, 2009, The Journal of chemical physics.

Tuning the Kinetics and Energetics of Diels−Alder Cycloaddition Reactions to Improve Poling Efficiency and Thermal Stability of High-Temperature Cross-Linked Electro-Optic Polymers

Jingdong Luo, Brent M. Polishak, Alex K.-Y. Jen, 2010 .