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Theoretical and Computational Chemistry

Working Paper

van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

Tian Lu, Qinxue Chen

Version 2 posted 13 May 2020

1,570

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Theoretical and Computational Chemistry

Working Paper

QTAIM-Based Local Potential Energy Model: Applications and Limitations to Quantify the Binding Energy of Intra/intermolecular Interactions

CAIO FIRME

Version 1 posted 13 July 2020

342

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Biological and Medicinal Chemistry

Working Paper

Molecular Recognition of SARS-CoV-2 Spike Glycoprotein: Quantum Chemical Hot Spot and Epitope Analyses

Chiduru Watanabe, Yoshio Okiyama, Shigenori Tanaka, Kaori Fukuzawa, Teruki Honma

Version 3 posted 27 November 2020

981

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2

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Physical Chemistry

Working Paper

Prediction of Binding Pose and Affinity of SARS-CoV-2 Main Protease and Repositioned Drugs by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations

Yuma Handa, Koji Okuwaki, Yusuke Kawashima, Ryo Hatada, Yuji Mochizuki, Yuto Komeiji, Shigenori Tanaka, Takayuki Furuishi, Etsuo Yonemochi, Teruki Honma, Kaori Fukuzawa

Version 1 posted 25 July 2023

213

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Theoretical and Computational Chemistry

Working Paper

A simple, efficient and universal energy decomposition analysis method based on dispersion-corrected density functional theory

Tian Lu, Qinxue Chen

Version 1 posted 27 June 2023

1,627

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Theoretical and Computational Chemistry

Working Paper

A Quantum Chemical Study on the Anti-SARS-CoV-2 Activity of TMPRSS2 Inhibitors

Akihiro Kondo, Kazuhiro J. Fujimoto, Takeshi Yanai

Version 1 posted 23 January 2023

113

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1

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Energy

Working Paper

Lithium Ferrocyanide Catholyte for High-Capacity Aqueous Redox Flow Batteries

Xiaotong Li, Yuan Yao, Xin Jia, Chenxi Liu, Jiahuang Jian, Bao Guo, Kai Cui, Songtao Lu, Yang Li, Wei Qin, Qing Wang, Xiaohong Wu

Version 1 posted 29 September 2022

666

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Theoretical and Computational Chemistry

Working Paper

An automated Calculation Pipeline for Differential Pair Interaction Energies with Molecular Force Fields using the Tinker Molecular Modeling Package

Felix Bänsch, Mirco Daniel, Harald Lanig, Christoph Steinbeck, Achim Zielesny

Version 1 posted 08 February 2024

190

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Theoretical and Computational Chemistry

Working Paper

Accuracy of projected atomic virtual orbital space in embedding applications

Ádám B. Szirmai, Bónis Barcza, Attila Tajti, Péter G. Szalay

Version 2 posted 22 April 2024

144

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Theoretical and Computational Chemistry

Working Paper

Projected atomic orbitals as optimal virtual space for excited state projection-based embedding calculations

Ádám B. Szirmai, Bence Hégely, Attila Tajti, Mihály Kállay, Péter G. Szalay

Version 2 posted 13 March 2024

446

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Refine Search

13 results in Intermolecular Interaction in Keywords: Intermolecular Interaction

van der Waals Potential: An Important Complement to Molecular Electrostatic Potential in Studying Intermolecular Interactions

QTAIM-Based Local Potential Energy Model: Applications and Limitations to Quantify the Binding Energy of Intra/intermolecular Interactions

Molecular Recognition of SARS-CoV-2 Spike Glycoprotein: Quantum Chemical Hot Spot and Epitope Analyses

Prediction of Binding Pose and Affinity of SARS-CoV-2 Main Protease and Repositioned Drugs by Combining Docking, Molecular Dynamics, and Fragment Molecular Orbital Calculations

A simple, efficient and universal energy decomposition analysis method based on dispersion-corrected density functional theory

A Quantum Chemical Study on the Anti-SARS-CoV-2 Activity of TMPRSS2 Inhibitors

Lithium Ferrocyanide Catholyte for High-Capacity Aqueous Redox Flow Batteries

An automated Calculation Pipeline for Differential Pair Interaction Energies with Molecular Force Fields using the Tinker Molecular Modeling Package

Accuracy of projected atomic virtual orbital space in embedding applications

Projected atomic orbitals as optimal virtual space for excited state projection-based embedding calculations

13 results in Keywords: Intermolecular Interaction