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11 results in Authors: Yoshio Nishimoto

Theoretical and Computational Chemistry

Working Paper

Locating Conical Intersections Using the Quasidegenerate Partially and Strongly Contracted NEVPT2 Methods

Yoshio Nishimoto

Version 2 posted 10 February 2020

669

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Organic Chemistry

Working Paper

Reversing the Chemoselectivity in Photocatalytic C–F Bond Cleavage Enabled by Zirconocene and Photoredox Catalysis

Haruki Takimoto, Kazuhiro Aida, Yoshio Nishimoto, Daisuke Yokogawa, Eisuke Ota, Junichiro Yamaguchi

Version 1 posted 18 September 2024

751

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Theoretical and Computational Chemistry

Working Paper

Analytic First-Order Derivatives of CASPT2 with IPEA shift

Yoshio Nishimoto

Version 2 posted 13 April 2023

326

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Theoretical and Computational Chemistry

Working Paper

Analytic First-Order Derivatives of CASPT2 Combined with the Polarizable Continuum Model

Yoshio Nishimoto

Version 2 posted 30 December 2024

199

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Organic Chemistry

Working Paper

Electrochemical Single-Carbon Insertion: Unlocking para-Insertion via Distonic Radical Cation Intermediates

Tatsuya Morimoto, Yoshio Nishimoto, Taku Suzuki-Osborne, Su-Gi Chong, Kazuhiro Okamoto, Azusa Kikuchi, Daisuke Yokogawa, Mahito Atobe, Naoki Shida

Version 1 posted 21 October 2024

761

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Physical Chemistry

Working Paper

Analytic First-Order Derivatives of Partially Contracted N-Electron Valence State Second-Order Perturbation Theory (PC-NEVPT2)

Yoshio Nishimoto

Version 2 posted 01 August 2019

714

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Theoretical and Computational Chemistry

Working Paper

Time-Dependent Long-Range Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model

Yoshio Nishimoto

Version 1 posted 23 April 2019

382

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Theoretical and Computational Chemistry

Working Paper

Analytic Gradients for Restricted Active Space Second-order Perturbation Theory (RASPT2)

Yoshio Nishimoto

Version 3 posted 05 May 2021

636

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Theoretical and Computational Chemistry

Working Paper

Analytic Gradients for PR-MP2 (Scheme I)

Yoshio Nishimoto

Version 1 posted 26 October 2023

122

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Theoretical and Computational Chemistry

Working Paper

Analytic First-Order Derivatives of (X)MS, XDW, and RMS Variants of the CASPT2 and RASPT2 Methods

Yoshio Nishimoto, Stefano Battaglia, Roland Lindh

Version 2 posted 26 May 2022

526

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11 results in Yoshio Nishimoto in Authors: Yoshio Nishimoto

Locating Conical Intersections Using the Quasidegenerate Partially and Strongly Contracted NEVPT2 Methods

Reversing the Chemoselectivity in Photocatalytic C–F Bond Cleavage Enabled by Zirconocene and Photoredox Catalysis

Analytic First-Order Derivatives of CASPT2 with IPEA shift

Analytic First-Order Derivatives of CASPT2 Combined with the Polarizable Continuum Model

Electrochemical Single-Carbon Insertion: Unlocking para-Insertion via Distonic Radical Cation Intermediates

Analytic First-Order Derivatives of Partially Contracted N-Electron Valence State Second-Order Perturbation Theory (PC-NEVPT2)

Time-Dependent Long-Range Corrected Density-Functional Tight-Binding Method Combined with the Polarizable Continuum Model

Analytic Gradients for Restricted Active Space Second-order Perturbation Theory (RASPT2)

Analytic Gradients for PR-MP2 (Scheme I)

Analytic First-Order Derivatives of (X)MS, XDW, and RMS Variants of the CASPT2 and RASPT2 Methods

11 results in Authors: Yoshio Nishimoto