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Curvature‐weighted nudged elastic band method using the Riemann curvature

Journal of computational chemistry, 2023-02, Vol.44 (5), p.662-669

2023

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Synthesis of a Double Helicene by a Palladium-Catalyzed Cross-Coupling Reaction: Structure and Physical Properties

Chemistry : a European journal, 2015-04, Vol.21 (17), p.6523-6527

2015

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Calculation of the permeability coefficients of small molecules through lipid bilayers by free-energy reaction network analysis following the explicit treatment of the internal conformation of the solute

Physical chemistry chemical physics : PCCP, 2022-11, Vol.24 (42), p.267-2682

2022

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Theoretical Examination of the Plausible Reaction Process for Stereoselective Synthesis of Hexapole Helicene via a Palladium-Catalyzed [2 + 2 + 2] Cyclotrimerization of [5]Helicenyl Aryne

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2020-01, Vol.124 (4), p.652-661

2020

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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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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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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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Parameter Optimization Method in Multidimensional Umbrella Sampling

Journal of chemical theory and computation, 2024-08, Vol.20 (15), p.6531-6548

2024

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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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Fragment molecular orbital method: an approximate computational method for large molecules

Chemical physics letters, 1999-11, Vol.313 (3), p.701-706

1999

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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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Nudged elastic stiffness band method: A method to solve kinks problems of reaction paths

Journal of computational chemistry, 2023-09, Vol.44 (23), p.1884-1897

2023

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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 minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation

Journal of computational chemistry, 2011-04, Vol.32 (5), p.932-942

2011

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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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Reaction path optimization and vibrational frequency analysis via ab initio QM/MM free energy gradient (FEG) method: application to isomerization process of glycine in aqueous solution

Theoretical chemistry accounts, 2011-10, Vol.130 (2-3), p.215-226

2011

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Magnetic resonance imaging and magnetic resonance myelography in the presurgical diagnosis of lumbar foraminal stenosis

Spine (Philadelphia, Pa. 1976), 2007-04, Vol.32 (8), p.896-903

2007

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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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QM/MM investigation of the degradation mechanism of the electron-transporting layer

Theoretical chemistry accounts, 2011-10, Vol.130 (2-3), p.439-448

2011

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Pair interaction molecular orbital method: an approximate computational method for molecular interactions

Chemical physics letters, 1999-10, Vol.312 (2), p.319-324

1999

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Spin-orbit coupling effects in dihydrides of third-row transition elements. II. Interplay of nonadiabatic coupling in the dissociation path of rhenium dihydride

The Journal of chemical physics, 2009-07, Vol.131 (4), p.044122-044122

2009

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Curvature‐weighted nudged elastic band method using the Riemann curvature

Synthesis of a Double Helicene by a Palladium-Catalyzed Cross-Coupling Reaction: Structure and Physical Properties

Calculation of the permeability coefficients of small molecules through lipid bilayers by free-energy reaction network analysis following the explicit treatment of the internal conformation of the solute

Theoretical Examination of the Plausible Reaction Process for Stereoselective Synthesis of Hexapole Helicene via a Palladium-Catalyzed [2 + 2 + 2] Cyclotrimerization of [5]Helicenyl Aryne

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

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

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

Parameter Optimization Method in Multidimensional Umbrella Sampling

Computational approach for molecular design using free energy contribution analysis

Fragment molecular orbital method: an approximate computational method for large molecules

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

Nudged elastic stiffness band method: A method to solve kinks problems of reaction paths

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

A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation

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

Reaction path optimization and vibrational frequency analysis via ab initio QM/MM free energy gradient (FEG) method: application to isomerization process of glycine in aqueous solution

Magnetic resonance imaging and magnetic resonance myelography in the presurgical diagnosis of lumbar foraminal stenosis

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

QM/MM investigation of the degradation mechanism of the electron-transporting layer

Pair interaction molecular orbital method: an approximate computational method for molecular interactions

Spin-orbit coupling effects in dihydrides of third-row transition elements. II. Interplay of nonadiabatic coupling in the dissociation path of rhenium dihydride

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