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Research Output 1990 2019

2019
1 Citation (Scopus)
Tight-binding
Divide and conquer
Density Functional
Quantum Systems
Molecular Dynamics Simulation
Excited states
Polyethylene
Aldehydes
Pigments
Ground state

Extension and acceleration of relativistic density functional theory based on transformed density operator

Ikabata, Y., Oyama, T., Hayami, M., Seino, J. & Nakai, H., 2019 Apr 28, In : Journal of Chemical Physics. 150, 16, 164104.

Research output: Contribution to journalArticle

Open Access
Density functional theory
Mathematical operators
density functional theory
operators
Hamiltonians
Electron correlations
self consistent fields
scaling
direct current
electrons
Electroless plating
Nickel
Formaldehyde
Copper
Reducing Agents
Open Access
Electron correlations
flux density
Carrier concentration
electrons
Molecular orbitals
Proton transfer
Molecular Dynamics Simulation
Molecular dynamics
Protons
Electronic Structure

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 Jan 1, In : Angewandte Chemie - International Edition.

Research output: Contribution to journalArticle

Open Access
Fluorine
Metals
Sodium
Electrodes
Electrolytes

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 Aug 1, In : Surface Science. 686, p. 58-62 5 p.

Research output: Contribution to journalArticle

Adsorption
Molecules
desorption
adsorption
configurations

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 Jan 1, In : Chemistry Letters. 48, 8, p. 961-964 4 p.

Research output: Contribution to journalArticle

Learning systems
Experiments
2018
9 Citations (Scopus)

Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis

Ishikawa, A., Doi, T. & Nakai, H., 2018 Jan 1, In : Journal of Catalysis. 357, p. 213-222 10 p.

Research output: Contribution to journalArticle

Ammonia
Density functional theory
ammonia
density functional theory
Nanoparticles
4 Citations (Scopus)
Ice
Molecular dynamics
Protons
ice
molecular dynamics
2 Citations (Scopus)
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 Jan 1, (Accepted/In press) In : Chemical Record.

Research output: Contribution to journalArticle

Ions
Research
Molecular Dynamics Simulation
Parameterization
Computational efficiency
4 Citations (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 Feb 1, In : Journal of Physical Chemistry C. 122, 4, p. 2089-2096 8 p.

Research output: Contribution to journalArticle

Methane
catalytic activity
Catalyst activity
methane
Electric fields
Kinetic energy
Carrier concentration
Physics
flux density
kinetic energy

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

Yoshikawa, T. & Nakai, H., 2018 Nov 16, In : Chemical Physics Letters. 712, p. 184-189 6 p.

Research output: Contribution to journalArticle

Polyenes
Single-walled carbon nanotubes (SWCN)
occupation
Distribution functions
Costs
2 Citations (Scopus)
Magnetic shielding
radiation shielding
magnetic shielding
Gages
formalism

Quantum chemical approach for condensed-phase thermochemistry (V): Development of rigid-body type harmonic solvation model

Tarumi, M. & Nakai, H., 2018 May 16, In : Chemical Physics Letters. 700, p. 149-155 7 p.

Research output: Contribution to journalArticle

Thermochemistry
thermochemistry
Solvation
rigid structures
solvation
1 Citation (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 May 14, In : Journal of Chemical Physics. 148, 18, 184110.

Research output: Contribution to journalArticle

Positron annihilation
Positrons
positron annihilation
plane waves
Molecular orbitals
1 Citation (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 Jan 1, (Accepted/In press) In : Journal of Computational Chemistry.

Research output: Contribution to journalArticle

Quantum electronics
Quantum Chemistry
Quantum chemistry
Electronics
Hamiltonians
8 Citations (Scopus)
Amines
amines
simulation
Carbon capture
Proton transfer
11 Citations (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 Jun 28, In : Journal of Chemical Physics. 148, 24, 241705.

Research output: Contribution to journalArticle

Kinetic energy
Carrier concentration
flux density
kinetic energy
machine learning
6 Citations (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 Jan 1, In : Chemical Science. 9, 15, p. 3803-3819 17 p.

Research output: Contribution to journalArticle

Nanostructures
Gases
Temperature
Boron
Quantum theory

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 Jan 1, (Accepted/In press) In : Catalysis Today.

Research output: Contribution to journalArticle

Ammonia
Catalyst supports
Electric fields
Temperature
Density functional theory
7 Citations (Scopus)

Theoretical Analysis of Carrier Ion Diffusion in Superconcentrated Electrolyte Solutions for Sodium-Ion Batteries

Okoshi, M., Chou, C. P. & Nakai, H., 2018 Mar 8, In : Journal of Physical Chemistry B. 122, 9, p. 2600-2609 10 p.

Research output: Contribution to journalArticle

Electrolytes
electric batteries
Sodium
sodium
electrolytes

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 Nov 1, In : Chemical Physics Letters. 711, p. 73-76 4 p.

Research output: Contribution to journalArticle

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 Jan 1, (Accepted/In press) In : Journal of Physical Chemistry A.

Research output: Contribution to journalArticle

intersections
Geometry
geometry
Excited states
energy
2017
1 Citation (Scopus)

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

Yoshikawa, T. & Nakai, H., 2017 Jun 21, Fragmentation: Toward Accurate Calculations on Complex Molecular Systems. wiley, p. 297-321 25 p.

Research output: Chapter in Book/Report/Conference proceedingChapter

Excited states
Quantum chemistry
Molecular orbitals
Electronic structure
Density functional theory
4 Citations (Scopus)
Polyenes
Electron correlations
Correlation methods
Divide and conquer
Algebra

Decomposition of effective exchange integrals of radical dimers using bond energy density analysis

Ikabata, Y. & Nakai, H., 2017, In : Chemistry Letters. 46, 6, p. 879-882 4 p.

Research output: Contribution to journalArticle

Dimers
Ion exchange
Decomposition
Chemical bonds
Density functional theory
4 Citations (Scopus)

Density Functional Theory Analysis of Elementary Reactions in NOx Reduction on Rh Surfaces and Rh Clusters

Deushi, F., Ishikawa, A. & Nakai, H., 2017 Jul 20, In : Journal of Physical Chemistry C. 121, 28, p. 15272-15281 10 p.

Research output: Contribution to journalArticle

Density functional theory
density functional theory
Atoms
Air pollution
Reaction rates
6 Citations (Scopus)
Excited states
Green's function
dynamical systems
Dynamical systems
Green's functions
4 Citations (Scopus)
shell theory
quaternions
symmetry
spin-orbit interactions
Algebra
1 Citation (Scopus)
shell theory
Algebra
quaternions
symmetry
ambiguity
14 Citations (Scopus)
Ethanolamine
Carbamates
Amines
Molecular dynamics
Ions
14 Citations (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 Jan 23, In : Journal of Physical Chemistry B. 121, 6, p. 1362-1371 10 p.

Research output: Contribution to journalArticle

hydroxides
Water
Ions
water
Oxygen
2 Citations (Scopus)
Excited States
Excited states
Search Algorithm
Pole
Poles
16 Citations (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, In : Chemical Science. 8, 8, p. 5434-5439 6 p.

Research output: Contribution to journalArticle

Ammonia
Protons
Catalysts
Electric fields
Discrete Fourier transforms
3 Citations (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 Dec 1, In : npj Quantum Materials. 2, 1, 33.

Research output: Contribution to journalArticle

Infrared absorption
infrared absorption
Wavelength
photoabsorption
wavelengths
7 Citations (Scopus)
Tight-binding
Divide and conquer
Parallel Implementation
Density Functional
Charge
2 Citations (Scopus)
Density functional theory
Carrier concentration
density functional theory
Atoms
operators

Relativistic effect on enthalpy of formation for transition-metal complexes

Nakajima, Y., Seino, J. & Nakai, H., 2017 Apr 1, In : Chemical Physics Letters. 673, p. 24-29 6 p.

Research output: Contribution to journalArticle

Coordination Complexes
relativistic effects
Transition metals
Enthalpy
enthalpy
5 Citations (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, In : Bulletin of the Chemical Society of Japan. 90, 4, p. 451-460 10 p.

Research output: Contribution to journalArticle

Amines
Thermodynamic properties
Gibbs free energy
Carbamates
Bicarbonates
45 Citations (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 Jan 1, In : Journal of the Electrochemical Society. 164, 2, p. A54-A60

Research output: Contribution to journalArticle

Lithium
Magnesium
Electrolytes
Potassium
Sodium
2 Citations (Scopus)
Hamiltonians
perturbation theory
formulations
Electrons
electrons
52 Citations (Scopus)

Unveiling a New Aspect of Simple Arylboronic Esters: Long-Lived Room-Temperature Phosphorescence from Heavy-Atom-Free Molecules

Shoji, Y., Ikabata, Y., Wang, Q., Nemoto, D., Sakamoto, A., Tanaka, N., Seino, J., Nakai, H. & Fukushima, T., 2017 Feb 22, In : Journal of the American Chemical Society. 139, 7, p. 2728-2733 6 p.

Research output: Contribution to journalArticle

Phosphorescence
Esters
Atoms
Molecules
Temperature
2016
3 Citations (Scopus)

Assessment of self-consistent field convergence in spin-dependent relativistic calculations

Nakano, M., Seino, J. & Nakai, H., 2016 Jul 16, In : Chemical Physics Letters. 657, p. 65-71 7 p.

Research output: Contribution to journalArticle

self consistent fields
inversions
Coordination Complexes
energy
Damping
16 Citations (Scopus)
Bicarbonates
regeneration
Hydroxyl Radical
Amines
Molecular dynamics
20 Citations (Scopus)
Molecular dynamics
Protons
molecular dynamics
protons
Water