Xiaosong Li
0000-0001-7341-6240
49 papers found
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Frequency and Time Domain Nuclear-Electronic Orbital Equation-of-Motion Coupled Cluster Methods: Combination Bands and Electronic-Protonic Double Excitations
Relativistic Effects in Magnetic Circular Dichroism: Restricted Magnetic Balance and Temperature Dependence
Relativistic Two-Component Multireference Configuration Interaction Method with Tunable Correlation Space
Correction to “Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method”
Real-Time Time-Dependent Nuclear−Electronic Orbital Approach: Dynamics beyond the Born–Oppenheimer Approximation
Natural transition orbitals for complex two‐component excited state calculations
Theoretical investigation of quantum confinement on the Rashba effect in ZnO semiconductor nanocrystals
Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster
Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals
The Chronus Quantum software package
Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory
The Role of Excited-State Proton Relays in the Photochemical Dynamics of Water Nanodroplets
Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method
An ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Nonperturbative Treatment of Magnetic Field
Generalized Hartree–Fock with Nonperturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions
An efficient implementation of two-component relativistic density functional theory with torque-free auxiliary variables
Modulation of Fluorescent Protein Chromophores To Detect Protein Aggregation with Turn-On Fluorescence
Effect of Surface Passivation on Nanodiamond Crystallinity
Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory
A Well-Tempered Hybrid Method for Solving Challenging Time-Dependent Density Functional Theory (TDDFT) Systems
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