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Theoretical and Computational Chemistry

Working Paper

Quantum chemical calculations to trace back reaction paths for the prediction of reactants

Yosuke Sumiya, Yu Harabuchi, Yuuya Nagata, Satoshi Maeda

Version 1 posted 05 July 2021

722

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Theoretical and Computational Chemistry

Working Paper

On accelerating reaction optimization using computational Gibbs energy barriers: A numerical consideration utilizing a computational dataset

Hiroaki Okada, Satoshi Maeda

Version 1 posted 31 October 2022

389

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Theoretical and Computational Chemistry

Working Paper

Towards Accurate Description of Chemical Reaction Energetics by Using Variational Quantum Eigensolver: A Case Study of the C2v Quasi-Reaction Pathway of Beryllium Insertion to H2 Molecule

Kenji Sugisaki, Takumi Kato, Yuichiro Minato, Koji Okuwaki, Yuji Mochizuki

Version 1 posted 25 June 2021

639

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Organic Chemistry

Working Paper

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

Tsuyoshi Mita, Yu Harabuchi, Satoshi Maeda

Version 1 posted 09 January 2020

774

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Physical Chemistry

Working Paper

The Transition from Unfolded to Folded G-Quadruplex DNA Analysed and Interpreted by Two-Dimensional Infrared Spectroscopy

A. Larasati Soenarjo, Zhihao Lan, Igor Sazanovich, Yee San Chan, Magnus Ringholm, Ajay Jha, David Klug

Version 1 posted 14 March 2023

252

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Organic Chemistry

Working Paper

Conceptual Expansion of the Virtual Ligand Strategy toward the Design of Triarylborane Catalysts

Ken Hirose, Satoshi Maeda, Wataru Matsuoka

Version 1 posted 29 May 2025

137

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Theoretical and Computational Chemistry

Working Paper

Linking Virtual and Real Worlds: Mathematical Framework to Identify Optimal Molecule based on Virtual Ligand Strategy

Wataru Matsuoka, Ken Hirose, Ren Yamada, Taihei Oki, Satoru Iwata, Satoshi Maeda

Version 1 posted 28 March 2025

178

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Organic Chemistry

Working Paper

Virtual Ligand-Assisted Optimization: A Rational Strategy for Ligand Engineering

Wataru Matsuoka, Taihei Oki, Ren Yamada, Tomohiko Yokoyama, Shinichi Suda, Yu Harabuchi, Satoru Iwata, Satoshi Maeda

Version 1 posted 25 April 2024

385

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Physical Chemistry

Working Paper

An energy decomposition and extrapolation scheme for evaluating electron transfer rate constants: A case study on electron self-exchange reactions of transition metal complexes

Akihiro Mutsuji, Kenichiro Saita, Satoshi Maeda

Version 1 posted 30 June 2022

241

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Materials Chemistry

Working Paper

Polarizing agents beyond pentacene for efficient triplet dynamic nuclear polarization in glass matrices

Keita Sakamoto, Tomoyuki Hamachi, Katsuki Miyokawa, Kenichiro Tateishi, Tomohiro Uesaka, Yuki Kurashige, Nobuhiro Yanai

Version 1 posted 23 March 2023

606

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10 results in Quantum Chemical Calculation in Keywords: Quantum Chemical Calculation

Quantum chemical calculations to trace back reaction paths for the prediction of reactants

On accelerating reaction optimization using computational Gibbs energy barriers: A numerical consideration utilizing a computational dataset

Towards Accurate Description of Chemical Reaction Energetics by Using Variational Quantum Eigensolver: A Case Study of the C2v Quasi-Reaction Pathway of Beryllium Insertion to H2 Molecule

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

The Transition from Unfolded to Folded G-Quadruplex DNA Analysed and Interpreted by Two-Dimensional Infrared Spectroscopy

Conceptual Expansion of the Virtual Ligand Strategy toward the Design of Triarylborane Catalysts

Linking Virtual and Real Worlds: Mathematical Framework to Identify Optimal Molecule based on Virtual Ligand Strategy

Virtual Ligand-Assisted Optimization: A Rational Strategy for Ligand Engineering

An energy decomposition and extrapolation scheme for evaluating electron transfer rate constants: A case study on electron self-exchange reactions of transition metal complexes

Polarizing agents beyond pentacene for efficient triplet dynamic nuclear polarization in glass matrices

10 results in Keywords: Quantum Chemical Calculation