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A Structure-Based Gaussian Expansion for Quantum Reaction Dynamics in Molecules: Application to Hydrogen Tunneling in Malonaldehyde

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-05, Vol.127 (18), p.4152-4165

2023

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Spin–Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-03, Vol.123 (12), p.2325-2339

2019

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Simulation study of hole mobility in the amorphous phase of organic molecules

Organic electronics, 2018-02, Vol.53, p.141-150

2018

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Exploring the Reaction Paths on the Potential Energy Surfaces of the S1 and T1 States in Methylenecyclopropane

Photochemistry and photobiology, 2021-01, Vol.97 (1), p.126-135

2021

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Analysis of the multielectron dynamics in intense laser-induced ionization of CO by the time-dependent effective potentials for natural orbitals

Journal of physics. B, Atomic, molecular, and optical physics, 2020-09, Vol.53 (18), p.184001

2020

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Theoretical Design of Blue-Color Phosphorescent Complexes for Organic Light-Emitting Diodes: Emission Intensities and Nonradiative Transition Rate Constants in Ir(ppy) 2 (acac) Derivatives

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2021-12, Vol.125 (50), p.10604-10614

2021

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An improved reaction path optimization method using a chain of conformations

Chemical physics letters, 2018-05, Vol.699, p.255-260

2018

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Multiconfiguration Self-Consistent Field Study on Formonitrile Imine and N‑Substituted Nitrile Imines HCN2–R: Energy Component Analysis of the Pseudo-Jahn–Teller Effect

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2017-03, Vol.121 (11), p.2298-2310

2017

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Characterization of multielectron dynamics in molecules: a multiconfiguration time-dependent Hartree-Fock picture

The Journal of chemical physics, 2014-09, Vol.141 (11), p.114105-114105

2014

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Ab initio quantum dynamical analysis of ultrafast nonradiative transitions via conical intersections in pyrazine

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (3), p.212-224

2015

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Novel bis- and tris-cyclometalated iridium( iii ) complexes bearing a benzoyl group on each fluorinated 2-phenylpyridinate ligand aimed at development of blue phosphorescent materials for OLED

RSC advances, 2016-01, Vol.6 (56), p.51435-51445

2016

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Numerical Estimation of the Pseudo-Jahn–Teller Effect Using Nonadiabatic Coupling Integrals in Monocyclic and Bicyclic Conjugated Molecules

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-12, Vol.120 (51), p.10207-10215

2016

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Ultrafast nonradiative transition pathways in photo-excited pyrazine: Ab initio analysis of time-resolved vacuum ultraviolet photoelectron spectrum

Chemical physics, 2018-11, Vol.515, p.704-709

2018

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Computational approach for molecular design using free energy contribution analysis

AIP Conference Proceedings, 2018, Vol.2040 (1)

2018

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Efficient approach to include molecular polarizations using charge and atom dipole response kernels to calculate free energy gradients in the QM/MM scheme

Physical chemistry chemical physics : PCCP, 2015-01, Vol.17 (40), p.26955-26968

2015

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Excitation Mechanisms in Moderate-Energy Li + –He Collisions

Journal of the Physical Society of Japan, 2018-02, Vol.87 (2), p.24302

2018

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Impact of a Six-Year Project to Enhance the Awareness of Community-Based Palliative Care on the Place of Death

Journal of palliative medicine, 2018-10, Vol.21 (10), p.1494-1498

2018

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Relativistic Study on Emission Mechanism in Tris(2-phenylpyridine)iridium

Journal of physical chemistry. C, 2007-05, Vol.111 (18), p.6897-6903

2007

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A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO)

Journal of computational chemistry, 2004-04, Vol.25 (6), p.872-880

2004

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Spin-orbit coupling in molecules: Chemistry beyond the adiabatic approximation

International reviews in physical chemistry, 2003-07, Vol.22 (3), p.551-592

2003

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Theoretical Investigation of the Reaction Mechanism of ClONO2 + HCl → HNO3 + Cl2 on (H2O) n (n = 0–3) Cluster

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-08, Vol.117 (33), p.7928-7938

2013

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Amorphous Solid Simulation and Trial Fabrication of the Organic Field-Effect Transistor of Tetrathienonaphthalenes Prepared by Using Microflow Photochemical Reactions: A Theoretical Calculation-Inspired Investigation

Journal of organic chemistry, 2016-04, Vol.81 (8), p.3168-3176

2016

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Strong Nuclear Ring Currents and Magnetic Fields in Pseudorotating OsH4 Molecules Induced by Circularly Polarized Laser Pulses

Chemistry, an Asian journal, 2012-06, Vol.7 (6), p.1261-1295

2012

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Neutral-Fragmentation Paths of Methane Induced by Intense Ultrashort IR Laser Pulses: Ab Initio Molecular Orbital Approach

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2013-01, Vol.117 (2), p.333-341

2013

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Efficient approach to obtain free energy gradient using QM/MM MD simulation

AIP Conference Proceedings, 2015, Vol.1702 (1)

2015

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A Structure-Based Gaussian Expansion for Quantum Reaction Dynamics in Molecules: Application to Hydrogen Tunneling in Malonaldehyde

Spin–Orbit Coupling Constants in Atoms and Ions of Transition Elements: Comparison of Effective Core Potentials, Model Core Potentials, and All-Electron Methods

Simulation study of hole mobility in the amorphous phase of organic molecules

Exploring the Reaction Paths on the Potential Energy Surfaces of the S1 and T1 States in Methylenecyclopropane

Analysis of the multielectron dynamics in intense laser-induced ionization of CO by the time-dependent effective potentials for natural orbitals

Theoretical Design of Blue-Color Phosphorescent Complexes for Organic Light-Emitting Diodes: Emission Intensities and Nonradiative Transition Rate Constants in Ir(ppy) 2 (acac) Derivatives

An improved reaction path optimization method using a chain of conformations

Multiconfiguration Self-Consistent Field Study on Formonitrile Imine and N‑Substituted Nitrile Imines HCN2–R: Energy Component Analysis of the Pseudo-Jahn–Teller Effect

Characterization of multielectron dynamics in molecules: a multiconfiguration time-dependent Hartree-Fock picture

Ab initio quantum dynamical analysis of ultrafast nonradiative transitions via conical intersections in pyrazine

Novel bis- and tris-cyclometalated iridium( iii ) complexes bearing a benzoyl group on each fluorinated 2-phenylpyridinate ligand aimed at development of blue phosphorescent materials for OLED

Numerical Estimation of the Pseudo-Jahn–Teller Effect Using Nonadiabatic Coupling Integrals in Monocyclic and Bicyclic Conjugated Molecules

Ultrafast nonradiative transition pathways in photo-excited pyrazine: Ab initio analysis of time-resolved vacuum ultraviolet photoelectron spectrum

Computational approach for molecular design using free energy contribution analysis

Efficient approach to include molecular polarizations using charge and atom dipole response kernels to calculate free energy gradients in the QM/MM scheme

Excitation Mechanisms in Moderate-Energy Li + –He Collisions

Impact of a Six-Year Project to Enhance the Awareness of Community-Based Palliative Care on the Place of Death

Relativistic Study on Emission Mechanism in Tris(2-phenylpyridine)iridium

A new hierarchical parallelization scheme: Generalized distributed data interface (GDDI), and an application to the fragment molecular orbital method (FMO)

Spin-orbit coupling in molecules: Chemistry beyond the adiabatic approximation

Theoretical Investigation of the Reaction Mechanism of ClONO2 + HCl → HNO3 + Cl2 on (H2O) n (n = 0–3) Cluster

Amorphous Solid Simulation and Trial Fabrication of the Organic Field-Effect Transistor of Tetrathienonaphthalenes Prepared by Using Microflow Photochemical Reactions: A Theoretical Calculation-Inspired Investigation

Strong Nuclear Ring Currents and Magnetic Fields in Pseudorotating OsH4 Molecules Induced by Circularly Polarized Laser Pulses

Neutral-Fragmentation Paths of Methane Induced by Intense Ultrashort IR Laser Pulses: Ab Initio Molecular Orbital Approach

Efficient approach to obtain free energy gradient using QM/MM MD simulation

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