年単位の研究成果
研究成果 1990 2019
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- 出版年、タイトル （降順）
2019
Bond Energy Density Analysis Combined with Informatics Technique
Nakai, H., Seino, J. & Nakamura, K., 2019 9 12, ： : The journal of physical chemistry. A. 123, 36, p. 7777-7784 8 p.研究成果: Article
Chemical bonds
flux density
Hydrocarbons
Linear equations
chemical bonds
3
引用
(Scopus)
Dcdftbmd: Divide-and-Conquer Density Functional Tight-Binding Program for Huge-System Quantum Mechanical Molecular Dynamics Simulations
Nishimura, Y. & Nakai, H., 2019 1 1, ： : Journal of Computational Chemistry.研究成果: Article
Tight-binding
Divide and conquer
Density Functional
Quantum Systems
Molecular Dynamics Simulation
2
引用
(Scopus)
Development of Large-Scale Excited-State Calculations Based on the Divide-and-Conquer Time-Dependent Density Functional Tight-Binding Method
Komoto, N., Yoshikawa, T., Ono, J., Nishimura, Y. & Nakai, H., 2019 1 1, ： : Journal of Chemical Theory and Computation.研究成果: Article
Excited states
Polyethylene
Aldehydes
Pigments
Ground state
2
引用
(Scopus)
Efficient Semi-Numerical Implementation of Relativistic Exact Exchange within the Infinite-Order Two-Component Method Using a Modified Chain-of-Spheres Method
Maier, T. M., Ikabata, Y. & Nakai, H., 2019 9 10, ： : Journal of chemical theory and computation. 15, 9, p. 4745-4763 19 p.研究成果: Article
Screening
screening
integral transformations
Carrier concentration
self consistent fields
1
引用
(Scopus)
Extension and acceleration of relativistic density functional theory based on transformed density operator
Ikabata, Y., Oyama, T., Hayami, M., Seino, J. & Nakai, H., 2019 4 28, ： : Journal of Chemical Physics. 150, 16, 164104.研究成果: Article
公開
Density functional theory
Mathematical operators
density functional theory
operators
Hamiltonians
1
引用
(Scopus)
Finite-temperature-based linear-scaling divide-and-conquer self-consistent field method for static electron correlation systems
Yoshikawa, T., Doi, T. & Nakai, H., 2019 6 16, ： : Chemical Physics Letters. 725, p. 18-23 6 p.研究成果: Article
Electron correlations
self consistent fields
scaling
direct current
electrons
First-principle study of the oxidation mechanism of formaldehyde and hypophosphite for copper and nickel electroless deposition process
Onabuta, Y., Kunimoto, M., Nakai, H. & Homma, T., 2019 6 1, ： : Electrochimica Acta. 307, p. 536-542 7 p.研究成果: Article
Electroless plating
Nickel
Formaldehyde
Copper
Reducing Agents
Governing factors of supports of ammonia synthesis in an electric field found using density functional theory
Murakami, K., Tanaka, Y., Hayashi, S., Sakai, R., Hisai, Y., Mizutani, Y., Ishikawa, A., Higo, T., Ogo, S., Seo, J. G., Tsuneki, H., Nakai, H. & Sekine, Y., 2019 8 14, ： : Journal of Chemical Physics. 151, 6, 064708.研究成果: Article
公開
Ammonia
Density functional theory
ammonia
Electric fields
density functional theory
GPU-Accelerated Large-Scale Excited-State Simulation Based on Divide-and-Conquer Time-Dependent Density-Functional Tight-Binding
Yoshikawa, T., Komoto, N., Nishimura, Y. & Nakai, H., 2019 1 1, (Accepted/In press) ： : Journal of Computational Chemistry.研究成果: Article
Tight-binding
Divide and conquer
Excited States
Excited states
Density Functional
2
引用
(Scopus)
Machine-learned electron correlation model based on correlation energy density at complete basis set limit
Nudejima, T., Ikabata, Y., Seino, J., Yoshikawa, T. & Nakai, H., 2019 7 14, ： : Journal of Chemical Physics. 151, 2, 024104.研究成果: Article
公開
Electron correlations
flux density
Carrier concentration
electrons
Molecular orbitals
3
引用
(Scopus)
Reversible Sodium Metal Electrodes: Is Fluorine an Essential Interphasial Component?
Doi, K., Yamada, Y., Okoshi, M., Ono, J., Chou, C. P., Nakai, H. & Yamada, A., 2019 1 1, ： : Angewandte Chemie - International Edition.研究成果: Article
公開
Fluorine
Metals
Sodium
Electrodes
Electrolytes
Semi-local machine-learned kinetic energy density functional demonstrating smooth potential energy curves
Seino, J., Kageyama, R., Fujinami, M., Ikabata, Y. & Nakai, H., 2019 11 1, ： : Chemical Physics Letters. 734, 136732.研究成果: Article
Potential energy
Kinetic energy
flux density
kinetic energy
potential energy
2
引用
(Scopus)
Sodium- and Potassium-Hydrate Melts Containing Asymmetric Imide Anions for High-Voltage Aqueous Batteries
Zheng, Q., Miura, S., Miyazaki, K., Ko, S., Watanabe, E., Okoshi, M., Chou, C. P., Nishimura, Y., Nakai, H., Kamiya, T., Honda, T., Akikusa, J., Yamada, Y. & Yamada, A., 2019 1 1, (Accepted/In press) ： : Angewandte Chemie - International Edition.研究成果: Article
Imides
Hydrates
Anions
Potassium
Negative ions
1
引用
(Scopus)
Temperature- and pressure-dependent adsorption configuration of NO molecules on Rh(111) surface: A theoretical study
Hirai, T., Okoshi, M., Ishikawa, A. & Nakai, H., 2019 8 1, ： : Surface Science. 686, p. 58-62 5 p.研究成果: Article
Adsorption
Molecules
desorption
adsorption
configurations
1
引用
(Scopus)
Virtual reaction condition optimization based on machine learning for a small number of experiments in high-dimensional continuous and discrete variables
Fujinami, M., Seino, J., Nukazawa, T., Ishida, S., Iwamoto, T. & Nakai, H., 2019 1 1, ： : Chemistry Letters. 48, 8, p. 961-964 4 p.研究成果: Article
Learning systems
Experiments
2018
16
引用
(Scopus)
Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis
Ishikawa, A., Doi, T. & Nakai, H., 2018 1 1, ： : Journal of Catalysis. 357, p. 213-222 10 p.研究成果: Article
Ammonia
Density functional theory
ammonia
density functional theory
Nanoparticles
4
引用
(Scopus)
Density-Functional Tight-Binding Molecular Dynamics Simulations of Excess Proton Diffusion in Ice Ih, Ice Ic, Ice III, and Melted Ice VI Phases
Sakti, A. W., Nishimura, Y., Chou, C. P. & Nakai, H., 2018 1 11, ： : Journal of Physical Chemistry A. 122, 1, p. 33-40 8 p.研究成果: Article
Ice
Molecular dynamics
Protons
ice
molecular dynamics
2
引用
(Scopus)
Derivative of electron repulsion integral using accompanying coordinate expansion and transferred recurrence relation method for long contraction and high angular momentum
Hayami, M., Seino, J. & Nakai, H., 2018 1 1, (Accepted/In press) ： : International Journal of Quantum Chemistry.研究成果: Article
Angular momentum
contraction
heavy elements
angular momentum
Derivatives
Development of Divide-and-Conquer Density-Functional Tight-Binding Method for Theoretical Research on Li-ion Battery
Chou, C. P., Sakti, A. W., Nishimura, Y. & Nakai, H., 2018 1 1, (Accepted/In press) ： : Chemical Record.研究成果: Article
Ions
Research
Molecular Dynamics Simulation
Parameterization
Computational efficiency
8
引用
(Scopus)
Electron-Hopping Brings Lattice Strain and High Catalytic Activity in the Low-Temperature Oxidative Coupling of Methane in an Electric Field
Ogo, S., Nakatsubo, H., Iwasaki, K., Sato, A., Murakami, K., Yabe, T., Ishikawa, A., Nakai, H. & Sekine, Y., 2018 2 1, ： : Journal of Physical Chemistry C. 122, 4, p. 2089-2096 8 p.研究成果: Article
Methane
catalytic activity
Catalyst activity
methane
Electric fields
Fractional-occupation-number based divide-and-conquer coupled-cluster theory
Yoshikawa, T. & Nakai, H., 2018 11 16, ： : Chemical Physics Letters. 712, p. 184-189 6 p.研究成果: Article
Polyenes
Single-walled carbon nanotubes (SWCN)
occupation
Distribution functions
Costs
3
引用
(Scopus)
Gauge-origin independent formalism of two-component relativistic framework based on unitary transformation in nuclear magnetic shielding constant
Hayami, M., Seino, J. & Nakai, H., 2018 3 21, ： : Journal of Chemical Physics. 148, 11, 114109.研究成果: Article
Magnetic shielding
radiation shielding
magnetic shielding
Gages
formalism
1
引用
(Scopus)
Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model
Tarumi, M. & Nakai, H., 2018 5 16, ： : Chemical Physics Letters. 700, p. 149-155 7 p.研究成果: Article
Thermochemistry
thermochemistry
Solvation
rigid structures
solvation
3
引用
(Scopus)
Quantum chemical approach for positron annihilation spectra of atoms and molecules beyond plane-wave approximation
Ikabata, Y., Aiba, R., Iwanade, T., Nishizawa, H., Wang, F. & Nakai, H., 2018 5 14, ： : Journal of Chemical Physics. 148, 18, 184110.研究成果: Article
Positron annihilation
Positrons
positron annihilation
plane waves
Molecular orbitals
3
引用
(Scopus)
RAQET: Large-Scale Two-Component Relativistic Quantum Chemistry Program Package
Hayami, M., Seino, J., Nakajima, Y., Nakano, M., Ikabata, Y., Yoshikawa, T., Oyama, T., Hiraga, K., Hirata, S. & Nakai, H., 2018 1 1, (Accepted/In press) ： : Journal of Computational Chemistry.研究成果: Article
Quantum electronics
Quantum Chemistry
Quantum chemistry
Electronics
Hamiltonians
10
引用
(Scopus)
Rigorous pKa Estimation of Amine Species Using Density-Functional Tight-Binding-Based Metadynamics Simulations
Sakti, A. W., Nishimura, Y. & Nakai, H., 2018 1 9, ： : Journal of Chemical Theory and Computation. 14, 1, p. 351-356 6 p.研究成果: Article
Amines
amines
simulation
Carbon capture
Proton transfer
17
引用
(Scopus)
Semi-local machine-learned kinetic energy density functional with third-order gradients of electron density
Seino, J., Kageyama, R., Fujinami, M., Ikabata, Y. & Nakai, H., 2018 6 28, ： : Journal of Chemical Physics. 148, 24, 241705.研究成果: Article
Kinetic energy
Carrier concentration
flux density
kinetic energy
machine learning
10
引用
(Scopus)
Simulations of the synthesis of boron-nitride nanostructures in a hot, high pressure gas volume
Krstic, P. S., Han, L., Irle, S. & Nakai, H., 2018 1 1, ： : Chemical Science. 9, 15, p. 3803-3819 17 p.研究成果: Article
Nanostructures
Gases
Temperature
Boron
Quantum theory
1
引用
(Scopus)
Spectroscopic and Computational Analyses of Liquid-Liquid Interfacial Reaction Mechanism of Boric Acid Esterification with 2,2,4-Trimethyl-1,3-pentanediol in Boron Extraction Processes
Kunimoto, M., Bothe, D., Tamura, R., Oyanagi, T., Fukunaka, Y., Nakai, H. & Homma, T., 2018 5 17, ： : Journal of Physical Chemistry C. 122, 19, p. 10423-10429 7 p.研究成果: Article
boric acids
Boric acid
Boron
Esterification
Surface chemistry
1
引用
(Scopus)
The important role of N2H formation energy for low-temperature ammonia synthesis in an electric field
Murakami, K., Tanaka, Y., Sakai, R., Toko, K., Ito, K., Ishikawa, A., Higo, T., Yabe, T., Ogo, S., Ikeda, M., Tsuneki, H., Nakai, H. & Sekine, Y., 2018 1 1, (Accepted/In press) ： : Catalysis Today.研究成果: Article
Ammonia
Catalyst supports
Electric fields
Temperature
Density functional theory
10
引用
(Scopus)
Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries
Okoshi, M., Chou, C. P. & Nakai, H., 2018 3 8, ： : Journal of Physical Chemistry B. 122, 9, p. 2600-2609 10 p.研究成果: Article
Electrolytes
electric batteries
Sodium
sodium
electrolytes
5
引用
(Scopus)
Theoretical investigation on structural effects of Pt–Mn catalyst on activity and selectivity for methylcyclohexane dehydrogenation
Manabe, S., Yabe, T., Nakano, A., Nagatake, S., Higo, T., Ogo, S., Nakai, H. & Sekine, Y., 2018 11 1, ： : Chemical Physics Letters. 711, p. 73-76 4 p.研究成果: Article
Catalyst selectivity
Dehydrogenation
dehydrogenation
Catalyst activity
selectivity
Unveiling Controlling Factors of the S0/S1 Minimum Energy Conical Intersection: A Theoretical Study
Nakai, H., Inamori, M., Ikabata, Y. & Wang, Q., 2018 1 1, (Accepted/In press) ： : Journal of Physical Chemistry A.研究成果: Article
intersections
Geometry
geometry
Excited states
energy
2017
6
引用
(Scopus)
Computerized implementation of higher-order electron-correlation methods and their linear-scaling divide-and-conquer extensions
Nakano, M., Yoshikawa, T., Hirata, S., Seino, J. & Nakai, H., 2017 11 5, ： : Journal of Computational Chemistry. 38, 29, p. 2520-2527 8 p.研究成果: Article
Polyenes
Electron correlations
Correlation methods
Divide and conquer
Algebra
1
引用
(Scopus)
Decomposition of effective exchange integrals of radical dimers using bond energy density analysis
Ikabata, Y. & Nakai, H., 2017, ： : Chemistry Letters. 46, 6, p. 879-882 4 p.研究成果: Article
Dimers
Ion exchange
Decomposition
Chemical bonds
Density functional theory
5
引用
(Scopus)
Density Functional Theory Analysis of Elementary Reactions in NOx Reduction on Rh Surfaces and Rh Clusters
Deushi, F., Ishikawa, A. & Nakai, H., 2017 7 20, ： : Journal of Physical Chemistry C. 121, 28, p. 15272-15281 10 p.研究成果: Article
Density functional theory
density functional theory
Atoms
Air pollution
Reaction rates
8
引用
(Scopus)
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
Nakai, H. & Yoshikawa, T., 2017 3 28, ： : Journal of Chemical Physics. 146, 12, 124123.研究成果: Article
Excited states
Green's function
dynamical systems
Dynamical systems
Green's functions
4
引用
(Scopus)
Development of spin-dependent relativistic open-shell Hartree–Fock theory with time-reversal symmetry (I): The unrestricted approach
Nakano, M., Seino, J. & Nakai, H., 2017 5 15, ： : International Journal of Quantum Chemistry. 117, 10, e25356.研究成果: Article
shell theory
quaternions
symmetry
spin-orbit interactions
Algebra
1
引用
(Scopus)
Development of spin-dependent relativistic open-shell Hartree–Fock theory with time-reversal symmetry (II): The restricted open-shell approach
Nakano, M., Nakamura, R., Seino, J. & Nakai, H., 2017 5 15, ： : International Journal of Quantum Chemistry. 117, 10, e25366.研究成果: Article
shell theory
Algebra
quaternions
symmetry
ambiguity
15
引用
(Scopus)
Divide-and-conquer density-functional tight-binding molecular dynamics study on the formation of carbamate ions during CO2 chemical absorption in aqueous amine solution
Sakti, A. W., Nishimura, Y., Sato, H. & Nakai, H., 2017 1 1, ： : Bulletin of the Chemical Society of Japan. 90, 11, p. 1230-1235 6 p.研究成果: Article
Ethanolamine
Carbamates
Amines
Molecular dynamics
Ions
15
引用
(Scopus)
Divide-and-conquer-type density-functional tight-binding simulations of hydroxide ion diffusion in bulk water
Sakti, A. W., Nishimura, Y. & Nakai, H., 2017 1 23, ： : Journal of Physical Chemistry B. 121, 6, p. 1362-1371 10 p.研究成果: Article
hydroxides
Water
Ions
water
Oxygen
4
引用
(Scopus)
Efficient pole-search algorithm for dynamic polarizability: Toward alternative excited-state calculation for large systems
Nakai, H., Yoshikawa, T. & Nonaka, Y., 2017 1 5, ： : Journal of Computational Chemistry. 38, 1, p. 7-14 8 p.研究成果: Article
Excited States
Excited states
Search Algorithm
Pole
Poles
22
引用
(Scopus)
Electrocatalytic synthesis of ammonia by surface proton hopping
Manabe, R., Nakatsubo, H., Gondo, A., Murakami, K., Ogo, S., Tsuneki, H., Ikeda, M., Ishikawa, A., Nakai, H. & Sekine, Y., 2017, ： : Chemical Science. 8, 8, p. 5434-5439 6 p.研究成果: Article
Ammonia
Protons
Catalysts
Electric fields
Discrete Fourier transforms
8
引用
(Scopus)
Near-infrared absorption of π-stacking columns composed of trioxotriangulene neutral radicals
Ikabata, Y., Wang, Q., Yoshikawa, T., Ueda, A., Murata, T., Kariyazono, K., Moriguchi, M., Okamoto, H., Morita, Y. & Nakai, H., 2017 12 1, ： : npj Quantum Materials. 2, 1, 33.研究成果: Article
Infrared absorption
infrared absorption
Wavelength
photoabsorption
wavelengths
10
引用
(Scopus)
Parallel implementation of efficient charge-charge interaction evaluation scheme in periodic divide-and-conquer density-functional tight-binding calculations
Nishimura, Y. & Nakai, H., 2017, (Accepted/In press) ： : Journal of Computational Chemistry.研究成果: Article
Tight-binding
Divide and conquer
Parallel Implementation
Density Functional
Charge
4
引用
(Scopus)
Relativistic density functional theory with picture-change corrected electron density based on infinite-order Douglas-Kroll-Hess method
Oyama, T., Ikabata, Y., Seino, J. & Nakai, H., 2017 7 16, ： : Chemical Physics Letters. 680, p. 37-43 7 p.研究成果: Article
Density functional theory
Carrier concentration
density functional theory
Atoms
operators
2
引用
(Scopus)
Relativistic effect on enthalpy of formation for transition-metal complexes
Nakajima, Y., Seino, J. & Nakai, H., 2017 4 1, ： : Chemical Physics Letters. 673, p. 24-29 6 p.研究成果: Article
Coordination Complexes
relativistic effects
Transition metals
Enthalpy
enthalpy
6
引用
(Scopus)
Systematic investigation of the thermodynamic properties of amine solvents for CO2 chemical absorption using the cluster-continuum model
Teranishi, K., Ishikawa, A., Sato, H. & Nakai, H., 2017, ： : Bulletin of the Chemical Society of Japan. 90, 4, p. 451-460 10 p.研究成果: Article
Amines
Thermodynamic properties
Gibbs free energy
Carbamates
Bicarbonates
64
引用
(Scopus)
Theoretical analysis of interactions between potassium ions and organic electrolyte solvents: A comparison with lithium, sodium, and magnesium ions
Okoshi, M., Yamada, Y., Komaba, S., Yamada, A. & Nakai, H., 2017 1 1, ： : Journal of the Electrochemical Society. 164, 2, p. A54-A60研究成果: Article
Lithium
Magnesium
Electrolytes
Potassium
Sodium
2
引用
(Scopus)
Universal formulation of second-order generalized Møller–Plesset perturbation theory for a spin-dependent two-component relativistic many-electron Hamiltonian
Nakano, M., Seino, J. & Nakai, H., 2017 5 1, ： : Chemical Physics Letters. 675, p. 137-144 8 p.研究成果: Article
Hamiltonians
perturbation theory
formulations
Electrons
electrons