Search

10 results in Authors: Wanzhen Liang

Theoretical and Computational Chemistry

Working Paper

Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions I. A Shared-Orbital Implementation

Yunwen Tao, Zheng Pei, Nicole Bellonzi, Yuezhi Mao, zhu zou, Wanzhen Liang, Zhibo Yang, Yihan Shao

Version 2 posted 22 July 2019

864

Downloads

Theoretical and Computational Chemistry

Working Paper

Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

Zheng Pei, junjie yang, Jingheng Deng, Yuezhi Mao, Qin Wu, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao

Version 1 posted 24 August 2020

470

Downloads

Theoretical and Computational Chemistry

Working Paper

Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

junjie yang, Zheng Pei, Jingheng Deng, Qin Wu, Yuezhi Mao, Zhibo Yang, bin wang, Christine M. Aikens, Wanzhen Liang, Yihan Shao

Version 1 posted 24 August 2020

325

Downloads

Citations

Theoretical and Computational Chemistry

Working Paper

Substituent Effect on Vibrationally Resolved Absorption Spectra and Exciton Dynamics of Dipyrrolonaphthyridinedion Aggregates

ShiShi Feng, Yi Zhao, WanZhen Liang

Version 1 posted 01 September 2022

126

Downloads

Theoretical and Computational Chemistry

Working Paper

Amplitude Reordering Accelerates the Adaptive Variational Quantum Eigensolver Algorithms

Zhihao Lan, WanZhen Liang

Version 1 posted 03 August 2022

282

Downloads

Physical Chemistry

Working Paper

Understanding the Mechanism of Plasmon-Driven Water Splitting: Hot Electron Injection and Near Field Enhancement Effects

Jiaquan Huang, Xinyi Zhao, Xunkun Huang, Wanzhen Liang

Version 1 posted 12 October 2021

309

Downloads

Theoretical and Computational Chemistry

Working Paper

Analytic High-Order Energy Derivatives for Metal Nanoparticle-Mediated Infrared and Raman Scattering Spectra within the Framework of Quantum Mechanics/Molecular Mechanics Model with Induced Charges and Dipoles

Zheng Pei, Yuezhi Mao, Yihan Shao, Wanzhen Liang

Version 1 posted 24 January 2022

240

Downloads

Physical Chemistry

Working Paper

Vibronic Coupling Effect on the Vibrationally-Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQAD

Sirong Lin, Zheng Pei, Bin Zhang, Huili Ma, Wanzhen Liang

Version 2 posted 08 August 2022

856

Downloads

Theoretical and Computational Chemistry

Working Paper

pH Accelerates the Long-Range Electron Transfer for Lignin Degradation via Second-Sphere H-Bonding Interactions

Wenhan Fang, Shishi Feng, Zhihui Jiang, WanZhen Liang, Pengfei Li, Binju Wang

Version 1 posted 27 July 2022

228

Downloads

Theoretical and Computational Chemistry

Working Paper

Electronic Couplings for Singlet Fission Processes Based on The Fragment Particle-Hole Densities

Yu-Chen Wang, Shishi Feng, Yi Kong, Xunkun Huang, WanZhen Liang, Yi Zhao

Version 2 posted 25 April 2023

180

Downloads

Search

Refine Search

10 results in Wanzhen Liang in Authors: Wanzhen Liang

Constructing Spin-Adiabatic States for the Modeling of Spin-Crossing Reactions I. A Shared-Orbital Implementation

Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

Can We See the Energy Densities? I. Insights from Real-Time Time-Dependent Density Functional Theory Simulations

Substituent Effect on Vibrationally Resolved Absorption Spectra and Exciton Dynamics of Dipyrrolonaphthyridinedion Aggregates

Amplitude Reordering Accelerates the Adaptive Variational Quantum Eigensolver Algorithms

Understanding the Mechanism of Plasmon-Driven Water Splitting: Hot Electron Injection and Near Field Enhancement Effects

Analytic High-Order Energy Derivatives for Metal Nanoparticle-Mediated Infrared and Raman Scattering Spectra within the Framework of Quantum Mechanics/Molecular Mechanics Model with Induced Charges and Dipoles

Vibronic Coupling Effect on the Vibrationally-Resolved Electronic Spectra and Intersystem Crossing Rates of a TADF Emitter: 7-PhQAD

pH Accelerates the Long-Range Electron Transfer for Lignin Degradation via Second-Sphere H-Bonding Interactions

Electronic Couplings for Singlet Fission Processes Based on The Fragment Particle-Hole Densities

10 results in Authors: Wanzhen Liang