Takeshi Yoshikawa

发表

Enantioselectivity in Ruthenium-Catalyzed Propargylic Substitution Reactions of Propargylic Alcohols with Acetone: A DFT Study.

Y. Nishibayashi, K. Sakata, Y. Goto, 2021, Chemistry, an Asian journal.

Large-scale excited-state calculation using dynamical polarizability evaluated by divide-and-conquer based coupled cluster linear response method.

H. Nakai, Takeshi Yoshikawa, Jyunya Yoshihara, 2020, The Journal of chemical physics.

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

H. Nakai, Masato Kobayashi, A. Fujii, 2013, The journal of physical chemistry. B.

Development of an excited-state calculation method for large systems using dynamical polarizability: A divide-and-conquer approach at the time-dependent density functional level.

H. Nakai, Takeshi Yoshikawa, 2017, The Journal of chemical physics.

Finite-temperature-based linear-scaling divide-and-conquer self-consistent field method for static electron correlation systems

H. Nakai, Takeshi Yoshikawa, Toshiki Doi, 2019, Chemical Physics Letters.

Fractional-occupation-number based divide-and-conquer coupled-cluster theory

H. Nakai, Takeshi Yoshikawa, 2018, Chemical Physics Letters.

A Linear‐Scaling Divide‐and‐Conquer Quantum Chemical Method for Open‐Shell Systems and Excited States

H. Nakai, Takeshi Yoshikawa, 2017 .

Machine-learned electron correlation model based on correlation energy density at complete basis set limit.

Junji Seino, Takeshi Yoshikawa, Hiromi Nakai, 2019, The Journal of chemical physics.

Machine-learned electron correlation model based on frozen core approximation.

H. Nakai, Junji Seino, Yasuhiro Ikabata, 2020, The Journal of chemical physics.

Quantum Algorithm of the Divide-and-Conquer Unitary Coupled Cluster Method with a Variational Quantum Eigensolver.

Takeshi Yoshikawa, Hiromi Nakai, Tomoya Takanashi, 2022, Journal of chemical theory and computation.

Theoretical Study of Extremely Long yet Stable Carbon–Carbon Bonds: Effect of Attractive C···H Interactions and Small Radical Stabilization of Diamondoids

H. Nakai, J. Lee, Yasuhiro Ikabata, 2015 .

Unveiling controlling factors of the S0/S1 minimum energy conical intersection (2): Application to penalty function method.

H. Nakai, Yasuhiro Ikabata, Takeshi Yoshikawa, 2020, The Journal of chemical physics.

Divide-and-Conquer Linear-Scaling Quantum Chemical Computations.

Masato Kobayashi, Junji Seino, Yasuhiro Ikabata, 2023, The journal of physical chemistry. A.

Effect of Hartree-Fock exact exchange on intramolecular magnetic coupling constants of organic diradicals.

Kyoung Chul Ko, H. Nakai, J. Lee, 2015, The Journal of chemical physics.

Near-infrared absorption of π-stacking columns composed of trioxotriangulene neutral radicals

H. Nakai, Qi Wang, Y. Morita, 2017 .

Finite-temperature-based time-dependent density-functional theory method for static electron correlation systems.

H. Nakai, Takeshi Yoshikawa, T. Doi, 2020, The Journal of chemical physics.

Large-Scale Molecular Dynamics Simulation for Ground and Excited States based on Divide-and-Conquer Long-Range Corrected Density Functional Tight-Binding Method.

H. Nakai, Y. Nishimura, Takeshi Yoshikawa, 2020, Journal of chemical theory and computation.

GPU‐Accelerated Large‐Scale Excited‐State Simulation Based on Divide‐and‐Conquer Time‐Dependent Density‐Functional Tight‐Binding

Yoshifumi Nishimura, Hiromi Nakai, Takeshi Yoshikawa, 2019, J. Comput. Chem..

Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method.

H. Nakai, Y. Nishimura, Junichi Ono, 2019, Journal of chemical theory and computation.

Efficient pole‐search algorithm for dynamic polarizability: Toward alternative excited‐state calculation for large systems

Takeshi Yoshikawa, Hiromi Nakai, Yutaro Nonaka, 2017, J. Comput. Chem..

Spin‐flip approach within time‐dependent density functional tight‐binding method: Theory and applications

Yoshifumi Nishimura, Hiromi Nakai, Mayu Inamori, 2020, J. Comput. Chem..

Computerized implementation of higher‐order electron‐correlation methods and their linear‐scaling divide‐and‐conquer extensions

Masahiko Nakano, Takeshi Yoshikawa, So Hirata, 2017, J. Comput. Chem..

Divide‐and‐conquer‐based symmetry adapted cluster method: Synergistic effect of subsystem fragmentation and configuration selection

Masato Kobayashi, Takeshi Yoshikawa, Hiromi Nakai, 2013 .

Linear‐scaling self‐consistent field calculations based on divide‐and‐conquer method using resolution‐of‐identity approximation on graphical processing units

Takeshi Yoshikawa, Hiromi Nakai, H. Nakai, 2015, J. Comput. Chem..

RAQET: Large‐scale two‐component relativistic quantum chemistry program package

Masahiko Nakano, Takeshi Yoshikawa, So Hirata, 2018, J. Comput. Chem..

Near-infrared absorption of π-stacking columns composed of trioxotriangulene neutral radicals

Y. Morita, Yasuhiro Ikabata, A. Ueda, 2017, npj Quantum Materials.

Linear-scaling divide-and-conquer second-order Møller–Plesset perturbation calculation for open-shell systems: implementation and application

Masato Kobayashi, Takeshi Yoshikawa, Hiromi Nakai, 2011 .

Trajectory Surface Hopping Approach to Condensed-Phase Nonradiative Relaxation Dynamics Using Divide-and-Conquer Spin-Flip Time-Dependent Density-Functional Tight Binding.

H. Uratani, H. Nakai, Takeshi Yoshikawa, 2021, Journal of chemical theory and computation.

Fast Nonadiabatic Molecular Dynamics via Spin-Flip Time-Dependent Density-Functional Tight-Binding Approach: Application to Nonradiative Relaxation of Tetraphenylethylene with Locked Aromatic Rings.

H. Uratani, H. Nakai, Takeshi Yoshikawa, 2020, Journal of chemical theory and computation.

Development of an excited-state calculation method for large systems using dynamical polarizability: A divide-and-conquer approach at the time-dependent density functional level.

H. Nakai, Takeshi Yoshikawa, 2017, The Journal of chemical physics.

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

H. Nakai, Masato Kobayashi, A. Fujii, 2013, The journal of physical chemistry. B.

Divide-and-conquer self-consistent field calculation for open-shell systems: Implementation and application

Masato Kobayashi, Takeshi Yoshikawa, Hiromi Nakai, 2010 .