Search filters

List of works by Masato Kobayashi

All-electron relativistic computations on the low-lying electronic states, bond length, and vibrational frequency of CeF diatomic molecule with spin-orbit coupling effects

scientific article published on 30 January 2018

All-electron relativistic spin-orbit multireference computation to elucidate the ground state of CeH

scientific article published on 23 November 2020

An effective energy gradient expression for divide-and-conquer second-order Møller–Plesset perturbation theory ⬇️

scientific article published on January 28, 2013

Automated error control in divide-and-conquer self-consistent field calculations

scientific article published on 5 February 2018

Combined Automated Reaction Pathway Searches and Sparse Modeling Analysis for Catalytic Properties of Lowest Energy Twins of Cu13

scientific article published on 24 December 2018

Computational survey of humin formation from 5-(hydroxymethyl)furfural under basic conditions

scientific article published in 2023

Coordination Geometrical Effect on Ligand-to-Metal Charge Transfer-Dependent Energy Transfer Processes of Luminescent Eu(III) Complexes

scientific article published on 05 January 2021

Generalized Møller-Plesset Multiconfiguration Perturbation Theory Applied to an Open-Shell Antisymmetric Product of Strongly Orthogonal Geminals Reference Wave Function

scientific article published on 16 October 2012

Gradient of molecular Hartree-Fock-Bogoliubov energy with a linear combination of atomic orbital quasiparticle wave functions

scientific article published on 01 February 2014

How does it become possible to treat delocalized and/or open-shell systems in fragmentation-based linear-scaling electronic structure calculations? The case of the divide-and-conquer method.

scientific article published on 18 April 2012

Novel approach to excited-state calculations of large molecules based on divide-and-conquer method: application to photoactive yellow protein.

scientific article published on 29 April 2013

Practical electronic ground- and excited-state calculation method for lanthanide complexes based on frozen core potential approximation to 4f electrons

scientific article published in 2022

Theoretical and Experimental Studies on the Near-Infrared Photoreaction Mechanism of a Silicon Phthalocyanine Photoimmunotherapy Dye: Photoinduced Hydrolysis by Radical Anion Generation

scientific article published on 25 May 2020

Three pillars for achieving quantum mechanical molecular dynamics simulations of huge systems: Divide-and-conquer, density-functional tight-binding, and massively parallel computation

scientific article published on 18 June 2016

Paulina is supported by:

About Paulina

Help