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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

1,658

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Theoretical and Computational Chemistry

Working Paper

Nuclear Quantum Effects in Chemical Bonding Theory: Inter/Intramolecular Hydrogen-Bonding Interactions

Kohei Motoki, Hirotoshi Mori

Version 1 posted 25 November 2024

108

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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

1,027

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2

Citations

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

361

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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

735

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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

123

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Stacked-ring aromaticity from the viewpoint of the effective number of π-electrons

Ryota Sugimori, Kenji Okada, Ryohei Kishi, Yasutaka Kitagawa

Version 2 posted 31 January 2024

525

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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

633

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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

184

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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

240

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14 results in Intermolecular Interaction in Keywords: Intermolecular Interaction

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

Nuclear Quantum Effects in Chemical Bonding Theory: Inter/Intramolecular Hydrogen-Bonding Interactions

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

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

Lithium Ferrocyanide Catholyte for High-Capacity Aqueous Redox Flow Batteries

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

Stacked-ring aromaticity from the viewpoint of the effective number of π-electrons

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

Accuracy of projected atomic virtual orbital space in embedding applications

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

14 results in Keywords: Intermolecular Interaction