Masato Kobayashi

发表

Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix.

Masato Kobayashi, Hiromi Nakai, H. Nakai, 2006, The Journal of chemical physics.

Is the divide-and-conquer Hartree–Fock method valid for calculations of delocalized systems?

Masato Kobayashi, Hiromi Nakai, H. Nakai, 2007 .

Alternative linear-scaling methodology for the second-order Møller-Plesset perturbation calculation based on the divide-and-conquer method.

Masato Kobayashi, Yutaka Imamura, Hiromi Nakai, 2007, The Journal of chemical physics.

Extension of linear-scaling divide-and-conquer-based correlation method to coupled cluster theory with singles and doubles excitations.

Masato Kobayashi, Hiromi Nakai, H. Nakai, 2008, The Journal of chemical physics.

Electronic temperature in divide‐and‐conquer electronic structure calculation revisited: Assessment and improvement of self‐consistent field convergence

Masato Kobayashi, Hiromi Nakai, H. Nakai, 2009 .

Dual-level hierarchical scheme for linear-scaling divide-and-conquer correlation theory†

Masato Kobayashi, Hiromi Nakai, H. Nakai, 2009 .

Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations.

Masato Kobayashi, Hiromi Nakai, H. Nakai, 2009, The Journal of chemical physics.

Time-dependent Hartree–Fock frequency-dependent polarizability calculation applied to divide-and-conquer electronic structure method

Masato Kobayashi, Hiromi Nakai, H. Nakai, 2010 .

Reconsidering an analytical gradient expression within a divide-and-conquer self-consistent field approach: exact formula and its approximate treatment.

Masato Kobayashi, Hiromi Nakai, Tomotaka Kunisada, 2011, The Journal of chemical physics.

Divide-and-Conquer Approaches to Quantum Chemistry: Theory and Implementation

H. Nakai, Masato Kobayashi, 2011 .

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.

Application of Fragment Molecular Orbital (FMO) Method to Nano-Bio Field

Kaori Fukuzawa, T. Nakano, Shigenori Tanaka, 2007 .

Large-Scale Quantum Chemical

Masato Kobayashi, K. Ishimura, 2019, The Art of High Performance Computing for Computational Science, Vol. 2.

Implementation of divide‐and‐conquer method including Hartree‐Fock exchange interaction

Masato Kobayashi, Hiromi Nakai, Tomoko Akama, 2007, J. Comput. Chem..

Divide-and-Conquer Electronic-Structure Study on the Mechanism of the West Nile Virus NS3 Protease Inhibitor

H. Nakai, Masato Kobayashi, P. Saparpakorn, 2013 .

Divide‐and‐conquer‐based quantum chemical study for interaction between HIV‐1 reverse transcriptase and MK‐4965 inhibitor

H. Nakai, S. Hannongbua, Masato Kobayashi, 2013 .

Dynamic hyperpolarizability calculations of large systems: the linear-scaling divide-and-conquer approach.

H. Nakai, Masato Kobayashi, Tsuguki Touma, 2012, The Journal of chemical physics.

Finite-field evaluation of static (hyper)polarizabilities based on the linear-scaling divide-and-conquer method

H. Nakai, Masato Kobayashi, Tsuguki Touma, 2011 .

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

Masato Kobayashi, T. Taketsugu, T. Tsuneda, 2020, ChemPlusChem.

Specific coordination phenomena of alkaline earth metal ions with aromatic sulfonate ions in alcohols and binary solvents of acetonitrile–alcohols

M. Hojo, Zhidong Chen, Masato Kobayashi, 2014 .

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

Masato Kobayashi, T. Akama, T. Noro, 2020, Physical chemistry chemical physics : PCCP.

Synthesis, Structures, and Thermal Properties of Symmetric and Janus "Lantern Cage" Siloxanes.

Masato Kobayashi, T. Kudo, M. Unno, 2019, Chemistry.

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

H. Nakai, Masato Kobayashi, Moto Tarumi, 2012, Journal of chemical theory and computation.

Asymmetric Lumino-Transformer: Circularly Polarized Luminescence of Chiral Eu(III) Coordination Polymer with Phase-Transition Behavior.

M. Hasegawa, Masato Kobayashi, T. Taketsugu, 2022, The journal of physical chemistry. B.

Characterizing Reaction Route Map of Realistic Molecular Reactions Based on Weight Rank Clique Filtration of Persistent Homology.

Takenobu Nakamura, H. Teramoto, Masato Kobayashi, 2023, Journal of chemical theory and computation.

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

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

Hybrid treatment combining the translation- and rotation-free nuclear orbital plus molecular orbital theory with generator coordinate method: TRF-NOMO/GCM

H. Nakai, K. Sodeyama, Masato Kobayashi, 2007 .

Homogeneous perdehydrogenation and perhydrogenation of fused bicyclic N-heterocycles catalyzed by iridium complexes bearing a functional bipyridonate ligand.

Masato Kobayashi, Ken-Ichi Fujita, R. Yamaguchi, 2014, Journal of the American Chemical Society.

Catalytic Asymmetric Addition of Alkynylzinc Reagents to Nitrones

Masato Kobayashi, S. Fujinami, Y. Ukaji, 2007 .

Asymmetric Addition of Alkynylzinc Reagents to Nitrones Utilizing Tartaric Acid Ester as a Chiral Auxiliary

Masato Kobayashi, Y. Ukaji, K. Inomata, 2006 .

Intramolecular oxycyanation of alkenes by cooperative Pd/BPh3 catalysis.

D. Werz, Masato Kobayashi, Y. Nakao, 2012, Journal of the American Chemical Society.

One pot synthesis of optically active 4-isoxazolines by asymmetric addition of alkynylzinc reagents to nitrones followed by cyclization

Masato Kobayashi, Y. Ukaji, K. Inomata, 2009 .

NICKEL/ZINC-MEDIATED SYNTHESIS OF AROMATIC NITRILES FROM AROMATIC OXIME ETHERS

Masato Kobayashi, H. Kato, N. Yonezawa, 2002 .

Catalytic Asymmetric Addition of Alkynylzinc Reagents to Nitrones.

Masato Kobayashi, S. Fujinami, Y. Ukaji, 2007 .

Seven-Coordinate Luminophores: Brilliant Luminescence of Lanthanide Complexes with C-3v Geometrical Structures

Masato Kobayashi, T. Akama, T. Taketsugu, 2015 .

Effective Photosensitization in Excited-State Equilibrium: Brilliant Luminescence of TbIII Coordination Polymers Through Ancillary Ligand Modifications.

Masato Kobayashi, T. Akama, T. Taketsugu, 2022, ChemPlusChem.

Dispersion Interaction and Crystal Packing Realize an Ultralong C–C Single Bond: A Theoretical Study on Dispirobis(10-methylacridan) Derivatives

Masato Kobayashi, T. Taketsugu, Y. Kuroda, 2019, Chemistry Letters.

Enhanced Luminescence of Asymmetrical Seven‐Coordinate EuIII Complexes Including LMCT Perturbation

Masato Kobayashi, T. Akama, T. Taketsugu, 2017 .

NICKEL/ZINC-MEDIATED ALKYL CARBON-OXYGEN BOND CLEAVAGE OF ALKYL ARYL ETHERS

Masato Kobayashi, N. Yonezawa, K. Maeyama, 2001 .

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

K. Onda, K. Miyata, Masato Kobayashi, 2021, Journal of Physical Chemistry A.

UV-visible, 1H and 13C NMR spectroscopic studies on the interaction between protons or alkaline earth metal ions and the benzoate ion in acetonitrile

M. Hojo, H. Nakai, Masato Kobayashi, 2009 .

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

Masato Kobayashi, T. Akama, T. Taketsugu, 2022, Journal of Mathematical Chemistry.

Coordination phenomena of alkali metal, alkaline earth metal, and indium ions with the 1,3,6-naphthalenetrisulfonate ion in protic and aprotic solvents

M. Hojo, Zhidong Chen, Masato Kobayashi, 2016 .

Application of the Sakurai‐Sugiura projection method to core‐excited‐state calculation by time‐dependent density functional theory

Masato Kobayashi, Hiromi Nakai, Takashi Tsuchimochi, 2008, J. Comput. Chem..

Time-dependent Hartree–Fock–Bogoliubov method for molecular systems: An alternative excited-state methodology including static electron correlation

Masato Kobayashi, T. Akama, T. Taketsugu, 2023, Chemical Physics Letters.

Divide-and-Conquer Hartree–Fock–Bogoliubov Method and Its Application to Conjugated Diradical Systems

Masato Kobayashi, Tetsuya Taketsugu, Masato Kobayashi, 2016 .

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

Masato Kobayashi, 2014, The Journal of chemical physics.

Generalized Møller-Plesset Partitioning in Multiconfiguration Perturbation Theory.

P. Surján, H. Nakai, Masato Kobayashi, 2010, Journal of chemical theory and computation.

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.

H. Nakai, Masato Kobayashi, 2012, Physical chemistry chemical physics : PCCP.

Accelerating Convergence in the Antisymmetric Product of Strongly Orthogonal Geminals Method

H. Nakai, Masato Kobayashi, Moto Tarumi, 2013 .

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

Masato Kobayashi, Tetsuya Taketsugu, Toshikazu Fujimori, 2018, J. Comput. Chem..

Linear-scaling electronic structure calculation program based on divide-and-conquer method

Masato Kobayashi, Hiromi Nakai, H. Nakai, 2011, ICCS.

Theoretical Study on the Mechanism of the Ligand Coupling Reaction of Hypervalent Pentacoordinate Antimony Compounds

Masato Kobayashi, T. Taketsugu, K. Akiba, 2015 .

Second-order Møller–Plesset perturbation (MP2) theory at finite temperature: relation with Surján’s density matrix MP2 and its application to linear-scaling divide-and-conquer method

Masato Kobayashi, Tetsuya Taketsugu, Masato Kobayashi, 2015, Theoretical Chemistry Accounts.

Two‐level hierarchical parallelization of second‐order Møller–plesset perturbation calculations in divide‐and‐conquer method

Masato Kobayashi, Hiromi Nakai, Shigeru Nagase, 2011, J. Comput. Chem..

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

Takaaki Sato, K. Shimizu, Masato Kobayashi, 2018, The journal of physical chemistry. A.

Conductometric and UV–visible Spectroscopic Studies on the Strong Association between Polysulfonic or Dicarboxylic Acids and Their Conjugate Anions in Acetonitrile

M. Hojo, Zhidong Chen, Masato Kobayashi, 2014 .

Observation by UV−Visible and NMR Spectroscopy and Theoretical Confirmation of 4-Isopropyltropolonate Ion, 4-Isopropyltropolone (Hinokitiol), and Protonated 4-Isopropyltropolone in Acetonitrile†

M. Hojo, H. Nakai, Masato Kobayashi, 2010 .

UV-visible and 1H or 13C NMR spectroscopic studies on the specific interaction between lithium ions and the anion from tropolone or 4-isopropyltropolone (hinokitiol) and on the formation of protonated tropolones in acetonitrile or other solvents.

M. Hojo, H. Nakai, Masato Kobayashi, 2007, The journal of physical chemistry. B.

Implementation of Surjan's density matrix formulae for calculating second-order Møller-Plesset energy

Masato Kobayashi, Hiromi Nakai, H. Nakai, 2006 .

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

Masato Kobayashi, Takeshi Yoshikawa, Hiromi Nakai, 2013 .

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

Masato Kobayashi, Hiromi Nakai, Yoshifumi Nishimura, 2016, J. Comput. Chem..

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

Masato Kobayashi, Tetsuya Taketsugu, Yusuke Kondo, 2018, J. Comput. Chem..

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

Masato Kobayashi, Hiromi Nakai, H. Nakai, 2013, The Journal of chemical physics.

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 .

Effective Photosensitization in Excited-State Equilibrium: Brilliant Luminescence of TbIII Coordination Polymers Through Ancillary Ligand Modifications.

Masato Kobayashi, T. Akama, T. Taketsugu, 2022, ChemPlusChem.

Characterizing Reaction Route Map of Realistic Molecular Reactions based on Weight Rank Clique Filtration of Persistent Homology

Takenobu Nakamura, H. Teramoto, Masato Kobayashi, 2022, 2211.15067.

Reproducing Reaction Route Map on the Shape Space from its Quotient by Complete Nuclear Permutation-Inversion group

Takenobu Nakamura, H. Teramoto, Masato Kobayashi, 2023, 2305.08072.

Energy‐based automatic determination of buffer region in the divide‐and‐conquer second‐order Møller–Plesset perturbation theory

Masato Kobayashi, T. Taketsugu, Toshikazu Fujimori, 2020, J. Comput. Chem..

Divide-and-conquer-based linear-scaling approach for traditional and renormalized coupled cluster methods with single, double, and noniterative triple excitations.

H. Nakai, Masato Kobayashi, 2009, The Journal of chemical physics.

Reproducing the Reaction Route Map on the Shape Space from Its Quotient by the Complete Nuclear Permutation-Inversion Group.

Takenobu Nakamura, H. Teramoto, Masato Kobayashi, 2023, Journal of chemical theory and computation.

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 .