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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

923

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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

498

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Theoretical and Computational Chemistry

Working Paper

Random Forest Refinement of the KECSA2 Knowledge-based Scoring Function for Protein Decoy Detection

Jun Pei, Zheng Zheng, Kenneth M. Merz Jr.

Version 1 posted 22 October 2018

505

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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

368

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1

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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

1,035

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Theoretical and Computational Chemistry

Working Paper

Random Forest Refinement of Pairwise Potentials for Protein-ligand Decoy Detection

Jun Pei, Zheng Zheng, Hyunji Kim, Lin Song, Sarah Walworth, Margaux Merz, Kenneth M. Merz Jr.

Version 1 posted 30 April 2019

558

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Theoretical and Computational Chemistry

Working Paper

On the Entanglement of Chromophore and Solvent Orbitals

Xinwei Ji, Zheng Pei, Kim Ngan Huynh, Junjie Yang, Xiaoliang Pan, Binju Wang, Yuezhi Mao, Yihan Shao

Version 1 posted 08 October 2024

214

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Theoretical and Computational Chemistry

Working Paper

Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient

Juejie Yang, Zheng Pei, Erick Calderon Leon, Carly Wickizer, Binbin Weng, Yuezhi Mao, Qi Ou, YIhan Shao

Version 2 posted 14 March 2022

331

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Theoretical and Computational Chemistry

Working Paper

Visualization of Electron Density Changes Along Chemical Reaction Pathways

Chance Lander, Vardhan Satalkar, Junjie Yang, Xiaoliang Pan, Zheng Pei, Aayushi Chatterji, Chungen Liu, Kenneth Nicholas, Robert Cichewicz, Zhibo Yang, Yihan Shao

Version 1 posted 10 May 2022

415

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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

272

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11 results in Zheng Pei in Authors: Zheng Pei

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

Random Forest Refinement of the KECSA2 Knowledge-based Scoring Function for Protein Decoy Detection

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

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

Random Forest Refinement of Pairwise Potentials for Protein-ligand Decoy Detection

On the Entanglement of Chromophore and Solvent Orbitals

Cavity quantum-electrodynamical time-dependent density functional theory within Gaussian atomic basis. II. Analytic energy gradient

Visualization of Electron Density Changes Along Chemical Reaction Pathways

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

11 results in Authors: Zheng Pei