List of works - Yoshio Nishimoto

Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding.

scientific article published in February 2018

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

scientific article published on 14 June 2022

Analytic first-order derivatives of partially contracted n-electron valence state second-order perturbation theory (PC-NEVPT2)

scientific article published on 01 September 2019

Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systems

scientific article

Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method

scientific article published on 01 July 2016

DFTB/PCM Applied to Ground and Excited State Potential Energy Surfaces.

scientific article published on 27 January 2016

Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method

scientific article published on 17 October 2014

Growth of carbon nanotubes via twisted graphene nanoribbons

scientific article

In Operando X-ray Absorption Fine Structure Studies of Polyoxometalate Molecular Cluster Batteries: Polyoxometalates as Electron Sponges

scientific article published on 05 March 2012

Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method

scientific article published on 07 December 2015

Super-reduced polyoxometalates: excellent molecular cluster battery components and semipermeable molecular capacitors.

scientific article published on 17 June 2014

Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations

article

The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding

scientific article published on 30 April 2019

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

scientific article published in 2023

The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model

scientific article published on 01 August 2016

Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C-H Coupling Reaction.

scientific article

Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding.

scientific article published in March 2017

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

scientific article published on 19 June 2019

Time-dependent density-functional tight-binding method with the third-order expansion of electron density.

scientific article

List of works by Yoshio Nishimoto

Adaptive frozen orbital treatment for the fragment molecular orbital method combined with density-functional tight-binding.

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

Analytic first-order derivatives of partially contracted n-electron valence state second-order perturbation theory (PC-NEVPT2)

Analytic hyperpolarizability and polarizability derivative with fractional occupation numbers for large extended systems

Analytic second derivative of the energy for density-functional tight-binding combined with the fragment molecular orbital method

DFTB/PCM Applied to Ground and Excited State Potential Energy Surfaces.

Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method

Growth of carbon nanotubes via twisted graphene nanoribbons

In Operando X-ray Absorption Fine Structure Studies of Polyoxometalate Molecular Cluster Batteries: Polyoxometalates as Electron Sponges

Large-Scale Quantum-Mechanical Molecular Dynamics Simulations Using Density-Functional Tight-Binding Combined with the Fragment Molecular Orbital Method

Super-reduced polyoxometalates: excellent molecular cluster battery components and semipermeable molecular capacitors.

Template Effect in the Competition between Haeckelite and Graphene Growth on Ni(111): Quantum Chemical Molecular Dynamics Simulations

The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding

The OpenMolcas <i>Web</i>: A Community-Driven Approach to Advancing Computational Chemistry

The fragment molecular orbital method combined with density-functional tight-binding and the polarizable continuum model

Theoretical Elucidation of Potential Enantioselectivity in a Pd-Catalyzed Aromatic C-H Coupling Reaction.

Three-body expansion of the fragment molecular orbital method combined with density-functional tight-binding.

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

Time-dependent density-functional tight-binding method with the third-order expansion of electron density.