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Theoretical and Computational Chemistry

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Zhibo Yang

4 results in Authors: Zhibo Yang

Theoretical and Computational Chemistry

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

274

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Theoretical and Computational Chemistry

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

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Theoretical and Computational Chemistry

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

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1

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Theoretical and Computational Chemistry

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

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