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Biological and Medicinal Chemistry

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Theoretical and Computational Chemistry

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reaction path

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5 results in Keywords: reaction path

Theoretical and Computational Chemistry

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

Version 1 posted 01 February 2019

1,473

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Theoretical and Computational Chemistry

Natural reaction orbitals

Suichi Ebisawa, Msatoshi Hasebe, Takuro Tsutsumi, Takao Tsuneda, Tetsuya Taketsugu

Version 1 posted 16 August 2021

468

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1

Citations

Theoretical and Computational Chemistry

A Flat-bottom Elastic Network Model for Generating Improved Plausible Reaction Paths

Shin-ichi Koda, Shinji Saito

Version 1 posted 18 June 2024

118

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Theoretical and Computational Chemistry

Beyond Born-Oppenheimer pharmaceutical quantum chemistry of thalidomide analogs and deuterium substituents

Kohei Motoki, Hirotoshi Mori

Version 1 posted 30 May 2023

192

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Theoretical and Computational Chemistry

A Correlated Flat-bottom Elastic Network Model for Improved Bond Rearrangement in Reaction Paths

Shin-ichi Koda, Shinji Saito

Version 2 posted 23 July 2024

142

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