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Theoretical and Computational Chemistry

Working Paper

The atomic density based tight-binding (aTB) model: A robust and accurate semi-empirical method parameterized for H-Ra; applied to structures, vibrational frequencies, noncovalent interactions, and excited states

Yingfeng Zhang, Jin Xiao, Shunyu Wang, Tong Zhu, John Z.H. Zhang

Version 2 posted 11 December 2024

170

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Theoretical and Computational Chemistry

Working Paper

Explore the Chemical Space of Linear Alkanes Pyrolysis via Deep Potential Generator

Jinzhe Zeng, Linfeng Zhang, Han Wang, Tong Zhu

Version 1 posted 10 September 2020

1,525

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Theoretical and Computational Chemistry

Working Paper

Formation Mechanism of a Nonterrestrial C6H Radical: An Ab Initio/RRKM Study on the Reaction of Tetracarbon with Acetylene

Tong Zhu, Chih-Hao Chin, John ZH Zhang

Version 1 posted 04 February 2019

807

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Theoretical and Computational Chemistry

Working Paper

Extensive Evaluation of Force Fields for G-Quadruplexes

Na Li, Tong Zhu

Version 1 posted 05 April 2021

510

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Theoretical and Computational Chemistry

Working Paper

Theoretical Investigations of Photoionization Efficiency of Naphthalene

Chih-Hao Chin, Tong Zhu, John ZH Zhang

Version 1 posted 04 February 2019

743

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1

Citations

Theoretical and Computational Chemistry

Working Paper

ReacNetGenerator: an Automatic Reaction Network Generator for Reactive Molecular Dynamic Simulations

Jinzhe Zeng, Liqun Cao, John ZH Zhang, Chih-Hao Chin, Tong Zhu

Version 3 posted 19 August 2019

1,828

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Biological and Medicinal Chemistry

Working Paper

Bioorthogonal Tetrazine Carbamate Cleavage by Highly Reactive Trans-Cyclooctene

Arthur van Onzen, Ron M. Versteegen, Freek J. M. Hoeben, Ivo A.W. Filot, Raffaella Rossin, tong zhu, Jeremy Wu, Peter J. Hudson, Henk M. Janssen, Wolter ten Hoeve, Marc Robillard

Version 1 posted 20 December 2019

1,638

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Materials Science

Working Paper

Synthesis of Polyacetylene-like Modified Graphene Oxide Aerogel and Its Enhanced Electrical Properties

Enrico Greco, Jing Shang, jiali zhu, Tong Zhu

Version 1 posted 10 June 2019

544

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Theoretical and Computational Chemistry

Working Paper

Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method

Mingyuan Xu, Tong Zhu, John ZH Zhang

Version 1 posted 06 April 2021

498

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Theoretical and Computational Chemistry

Working Paper

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

Liqun Cao, Jinzhe Zeng, Mingyuan Xu, Chih-Hao Chin, Tong Zhu, John ZH Zhang

Version 1 posted 31 December 2019

516

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Refine Search

21 results in Tong Zhu in Authors: Tong Zhu

The atomic density based tight-binding (aTB) model: A robust and accurate semi-empirical method parameterized for H-Ra; applied to structures, vibrational frequencies, noncovalent interactions, and excited states

Explore the Chemical Space of Linear Alkanes Pyrolysis via Deep Potential Generator

Formation Mechanism of a Nonterrestrial C6H Radical: An Ab Initio/RRKM Study on the Reaction of Tetracarbon with Acetylene

Extensive Evaluation of Force Fields for G-Quadruplexes

Theoretical Investigations of Photoionization Efficiency of Naphthalene

ReacNetGenerator: an Automatic Reaction Network Generator for Reactive Molecular Dynamic Simulations

Bioorthogonal Tetrazine Carbamate Cleavage by Highly Reactive Trans-Cyclooctene

Synthesis of Polyacetylene-like Modified Graphene Oxide Aerogel and Its Enhanced Electrical Properties

Automated Construction of Neural Network Potential Energy Surface: The Enhanced Self-Organizing Incremental Neural Network Deep Potential Method

Combustion Driven by Fragment-based Ab Initio Molecular Dynamics Simulation

21 results in Authors: Tong Zhu