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8 results in Keywords: quantum chemical calculation

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

575

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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

599

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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

745

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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

529

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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

197

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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

313

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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

195

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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

247

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8 results in quantum chemical calculation in Keywords: quantum chemical calculation

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

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

Discovery of a Difluoroglycine Synthesis Method through Quantum Chemical Calculations

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

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

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

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

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

8 results in Keywords: quantum chemical calculation