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Theoretical and Computational Chemistry

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Analytical Derivative Approaches for Vibro-Polaritionic Structures and Properties

Xunkun Huang, WanZhen Liang

Version 1 posted 29 July 2024

173

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Physical Chemistry

Working Paper

Time-Dependent Kohn-Sham Electron Dynamics Coupled with Nonequilibrium Plasmonic Response via Atomistic Electromagnetic Model

Xunkun Huang, Wenshu Zhang, WanZhen Liang

Version 1 posted 10 May 2024

151

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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

908

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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

157

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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

265

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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

253

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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

313

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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

357

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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

998

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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

318

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14 results in Wanzhen Liang in Authors: Wanzhen Liang

Analytical Derivative Approaches for Vibro-Polaritionic Structures and Properties

Time-Dependent Kohn-Sham Electron Dynamics Coupled with Nonequilibrium Plasmonic Response via Atomistic Electromagnetic Model

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

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

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

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

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

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

Amplitude Reordering Accelerates the Adaptive Variational Quantum Eigensolver Algorithms

14 results in Authors: Wanzhen Liang