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List of works by Xiaosong Li

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

scientific article published on 23 March 2018

Ab Initio Excited-State Transient Raman Analysis.

scientific article

An ab Initio Linear Response Method for Computing Magnetic Circular Dichroism Spectra with Nonperturbative Treatment of Magnetic Field

scientific article published on 12 April 2019

Anticorrelated Contributions to Pre-edge Features of Aluminate Near-Edge X-ray Absorption Spectroscopy in Concentrated Electrolytes.

scientific article published on 19 April 2018

Attosecond-pump attosecond-probe x-ray spectroscopy of liquid water

scientific article published on 15 February 2024

Can Excited State Electronic Coherence Be Tuned via Molecular Structural Modification? A First-Principles Quantum Electronic Dynamics Study of Pyrazolate-Bridged Pt(II) Dimers.

scientific article published on 16 February 2017

Can Quantized Vibrational Effects Be Obtained from Ehrenfest Mixed Quantum-Classical Dynamics?

scientific article

Carboxylate Anchors Act as Exciton Reporters in 1.3 nm Indium Phosphide Nanoclusters

scientific article published on 03 April 2019

Computational simulation of vibrationally resolved spectra for spin-forbidden transitions.

scientific article

Correction to "Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method"

scientific article published on 10 April 2020

Coupling Real-Time Time-Dependent Density Functional Theory with Polarizable Force Field

scientific article published on 10 October 2017

Doping Versatile n-Type Organic Semiconductors via Room Temperature Solution-Processable Anionic Dopants

scientific article

Effective Inclusion of Mechanical and Electrical Anharmonicity in Excited Electronic States: VPT2-TDDFT Route.

scientific article published on 28 April 2017

Efficient Four-Component Dirac–Coulomb–Gaunt Hartree–Fock in the Pauli Spinor Representation

scientific article published on 24 May 2021

Efficient Implementation of Variation after Projection Generalized Hartree-Fock.

scientific article

Efficient Intermolecular Energy Exchange and Soft Ionization of Water at Nanoplatelet Interfaces

scientific article published on 12 November 2020

Efficient evaluation of the Breit operator in the Pauli spinor basis

scientific article published in 2022

Embedding non-collinear two-component electronic structure in a collinear quantum environment

scientific article published on 01 May 2019

Erratum: "Resolving the ultrafast intersystem crossing in a bimetallic platinum complex" [J. Chem. Phys. 151, 114303 (2019)]

scientific article published on 01 April 2020

Erratum: "Toward the evaluation of intersystem crossing rates with variational relativistic methods" [J. Chem. Phys. 151, 084107 (2019)]

scientific article published on 01 April 2020

Exact-Two-Component Multiconfiguration Pair-Density Functional Theory

scientific article published on 06 April 2022

Exact-Two-Component Relativistic Multireference Second-Order Perturbation Theory

scientific article published on 28 April 2022

Exciton Coherence Length and Dynamics in Graphene Quantum Dot Assemblies

scientific article published on 19 December 2019

Generalization of Block-Localized Wave Function for Constrained Optimization of Excited Determinants

scientific article published on 24 December 2020

Generalized Hartree-Fock with Nonperturbative Treatment of Strong Magnetic Fields: Application to Molecular Spin Phase Transitions

scientific article published on 13 December 2018

High-pressure, high-temperature molecular doping of nanodiamond

scientific article published on 03 May 2019

Long-Lived, Non-Geminate, Radiative Recombination of Photogenerated Charges in a Polymer/Small-Molecule Acceptor Photovoltaic Blend

scientific article published on 26 July 2018

Mapping Vibronic Couplings in a Solar Cell Dye with Polarization-Selective Two-Dimensional Electronic-Vibrational Spectroscopy

article

Mid-Gap States and Normal vs Inverted Bonding in Luminescent Cu+- and Ag+-Doped CdSe Nanocrystals.

scientific article published on 19 April 2017

Model Order Reduction Algorithm for Estimating the Absorption Spectrum.

scientific article

Modeling L2,3-Edge X-ray Absorption Spectroscopy with Real-Time Exact Two-Component Relativistic Time-Dependent Density Functional Theory.

scientific article published on 21 March 2018

Modeling L2,3-edge X-ray absorption spectroscopy with linear response exact two-component relativistic time-dependent density functional theory

scientific article published on 01 June 2019

Modulation of Fluorescent Protein Chromophores To Detect Protein Aggregation with Turn-On Fluorescence

scientific article published on 20 June 2018

Natural transition orbitals for complex two-component excited state calculations

scientific article published on 27 March 2020

Nonequilibrium Environment Dynamics in a Frequency-Dependent Polarizable Embedding Model

scientific article published on 4 December 2018

Nuclear-electronic orbital Ehrenfest dynamics

scientific article published on 01 December 2020

Perspective on Kramers symmetry breaking and restoration in relativistic electronic structure methods for open-shell systems

scientific article published on 01 September 2020

Photophysics of graphene quantum dot assemblies with axially coordinated cobaloxime catalysts

scientific article published on 01 September 2020

Real-Time Time-Dependent Electronic Structure Theory

scientific article published on 19 August 2020

Reinforcement Learning Configuration Interaction

scientific article published on 23 August 2021

Relativistic Effects in Modeling the Ligand K-Edge X-ray Absorption Near-Edge Structure of Uranium Complexes

scientific article published on 11 March 2022

Relativistic Real-Time Time-Dependent Equation-of-Motion Coupled-Cluster

scientific article published on 05 November 2019

Relativistic two-component projection-based quantum embedding for open-shell systems

scientific article published on 01 September 2020

Resolving the ultrafast intersystem crossing in a bimetallic platinum complex

scientific article published on 01 September 2019

Role of Vibrational Dynamics on Excited-State Electronic Coherence in a Binuclear Platinum Complex.

scientific article published on 13 April 2018

Simulating Magnetic Circular Dichroism Spectra with Real-Time Time-Dependent Density Functional Theory in Gauge Including Atomic Orbitals

scientific article published on 07 November 2019

Soluble Supercapacitors: Large and Reversible Charge Storage in Colloidal Iron-Doped ZnO Nanocrystals

scientific article published on 30 April 2018

Solvated Nuclear–Electronic Orbital Structure and Dynamics

scientific article published on 18 February 2022

The "Hole" Story in Ionized Water from the Perspective of Ehrenfest Dynamics

scientific article published on 10 November 2020

The Cation-π Interaction Enables a Halo-Tag Fluorogenic Probe for Fast No-Wash Live Cell Imaging and Gel-Free Protein Quantification

scientific article published on 21 February 2017

The Role of Excited-State Proton Relays in the Photochemical Dynamics of Water Nanodroplets

scientific article published on 20 June 2019

Theoretical investigation of quantum confinement on the Rashba effect in ZnO semiconductor nanocrystals

scientific article published on 01 January 2020

Time-Dependent Complete Active Space Embedded in a Polarizable Force Field

scientific article published on 28 January 2019

Toward the Minimal Floating Operation Count Cholesky Decomposition of Electron Repulsion Integrals

scientific article published in 2021

Toward the evaluation of intersystem crossing rates with variational relativistic methods

scientific article published on 01 August 2019

Two-Component Multireference Restricted Active Space Configuration Interaction for the Computation of L-Edge X-ray Absorption Spectra

scientific article published on 15 December 2021

Ultrafast Nonradiative Decay of a Dipolar Plasmon-like State in Naphthalene

scientific article published on 12 November 2020

Variational Relativistic Two-Component Complete-Active-Space Self-Consistent Field Method

scientific article published on 02 May 2019

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