Publications by authors named "Toshio Asada"

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Automated bias potential optimization via position and variance control in umbrella sampling.
Yuki Mitsuta, Toshio Asada

J Chem Phys· November 2025

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Machine Learning-Inspired Molecular Design, Divergent Syntheses, and X-Ray Analyses of Dithienobenzothiazole-Based Semiconductors Controlled by S⋅⋅⋅N and S⋅⋅⋅S Interactions.
Takuya Ogaki, Yasunori Matsui, Haruki Okamoto, Naoyuki Nishida, Hiroyasu Sato, Toshio Asada

Chemistry· September 2024

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Parameter Optimization Method in Multidimensional Umbrella Sampling.
Yuki Mitsuta, Toshio Asada

J Chem Theory Comput· August 2024

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Nudged elastic stiffness band method: A method to solve kinks problems of reaction paths.
Yuki Mitsuta, Toshio Asada

J Comput Chem· September 2023

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Curvature-weighted nudged elastic band method using the Riemann curvature.
Yuki Mitsuta, Toshio Asada

J Comput Chem· February 2023

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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.
Yuki Mitsuta, Toshio Asada, Yasuteru Shigeta

Phys Chem Chem Phys· November 2022

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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)(acac) Derivatives.
Shiro Koseki, Masaki Yoshii, Toshio Asada, Yuichi Fujimura, Takeshi Matsushita

J Phys Chem A· December 2021

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Exploring the Reaction Paths on the Potential Energy Surfaces of the S and T States in Methylenecyclopropane.
Shiro Koseki, Mamoru Haruta, Nozomi Sawada, Toshio Asada

Photochem Photobiol· January 2021

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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.
Tomoka Hosokawa, Toshio Asada, Ken Kamikawa

J Phys Chem A· January 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.
Shiro Koseki, Nikita Matsunaga, Toshio Asada, Michael W Schmidt, Mark S Gordon

J Phys Chem A· March 2019

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Numerical Estimation of the Pseudo-Jahn-Teller Effect Using Nonadiabatic Coupling Integrals in Monocyclic and Bicyclic Conjugated Molecules.
Shiro Koseki, Azumao Toyota, Takashi Muramatsu, Toshio Asada, Nikita Matsunaga

J Phys Chem A· December 2016

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Free Energy Contribution Analysis Using Response Kernel Approximation: Insights into the Acylation Reaction of a Beta-Lactamase.
Toshio Asada, Kanta Ando, Pradipta Bandyopadhyay, Shiro Koseki

J Phys Chem B· September 2016

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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.
Atsushi Yamamoto, Yasunori Matsui, Toshio Asada, Motoki Kumeda, Kenichiro Takagi

J Org Chem· April 2016

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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.
Toshio Asada, Kanta Ando, Koji Sakurai, Shiro Koseki, Masataka Nagaoka

Phys Chem Chem Phys· October 2015

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Synthesis of a double helicene by a palladium-catalyzed cross-coupling reaction: structure and physical properties.
Hitoshi Kashihara, Toshio Asada, Ken Kamikawa

Chemistry· April 2015

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Theoretical investigation of the reaction mechanism of ClONO2 + HCl → HNO3 + Cl2 on (H2O)n (n = 0-3) cluster.
Toshio Asada, Toshiyuki Okajima, Shiro Koseki

J Phys Chem A· August 2013

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Toward a new approach for determination of solute's charge distribution to analyze interatomic electrostatic interactions in quantum mechanical/molecular mechanical simulations.
Kenta Yamada, Yoshiyuki Koyano, Takuya Okamoto, Toshio Asada, Nobuaki Koga

J Comput Chem· November 2011

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A minimal implementation of the AMBER-GAUSSIAN interface for ab initio QM/MM-MD simulation.
Takuya Okamoto, Kenta Yamada, Yoshiyuki Koyano, Toshio Asada, Nobuaki Koga

J Comput Chem· April 2011

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Ab initio electron correlated studies on the intracluster reaction of NO+ (H2O)(n) → H3O+ (H2O)(n-2) (HONO) (n = 4 and 5).
Toshio Asada, Masataka Nagaoka, Shiro Koseki

Phys Chem Chem Phys· January 2011

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Tetrahydrides of third-row transition elements: spin-orbit coupling effects on the stability of rhenium tetrahydride.
Shiro Koseki, Taka-aki Hisashima, Toshio Asada, Azumao Toyota, Nikita Matsunaga

J Chem Phys· November 2010

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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.
Shiro Koseki, Noriyuki Shimakura, Yuichi Fujimura, Toshio Asada, Hirohiko Kono

J Chem Phys· July 2009

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Molecular dynamics simulation study on stabilities and reactivities of NADH cytochrome B5 reductase.
Toshio Asada, Shigeru Nagase, Kichisuke Nishimoto, Shiro Koseki

J Phys Chem B· May 2008

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Magnetic resonance imaging and magnetic resonance myelography in the presurgical diagnosis of lumbar foraminal stenosis.
Yoichi Aota, Tetsu Niwa, Kohki Yoshikawa, Atsushi Fujiwara, Toshio Asada

Spine (Phila Pa 1976)· April 2007

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Relativistic study on emission mechanism in palladium and platinum complexes.
Takeshi Matsushita, Toshio Asada, Shiro Koseki

J Phys Chem A· December 2006

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Theoretical calculation of structures and proton transfer in hydrated ammonia-hydrogen chloride clusters.
Toshio Asada, Seisuke Takitani, Shiro Koseki

J Phys Chem A· March 2005

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