• 5250 引用
  • 37 h指数
1990 …2019
Pureに変更を加えた場合、すぐここに表示されます。

研究成果 1990 2019

フィルター
Article
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)
Tight-binding
Divide and conquer
Density Functional
Quantum Systems
Molecular Dynamics Simulation
2 引用 (Scopus)
Screening
screening
integral transformations
Carrier concentration
self consistent fields
1 引用 (Scopus)
公開
Density functional theory
Mathematical operators
density functional theory
operators
Hamiltonians
1 引用 (Scopus)
Electron correlations
self consistent fields
scaling
direct current
electrons
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
Tight-binding
Divide and conquer
Excited States
Excited states
Density Functional
2 引用 (Scopus)
公開
Electron correlations
flux density
Carrier concentration
electrons
Molecular orbitals
3 引用 (Scopus)
公開
Fluorine
Metals
Sodium
Electrodes
Electrolytes
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)
Learning systems
Experiments
2018
16 引用 (Scopus)
Ammonia
Density functional theory
ammonia
density functional theory
Nanoparticles
4 引用 (Scopus)
Ice
Molecular dynamics
Protons
ice
molecular dynamics
2 引用 (Scopus)
Angular momentum
contraction
heavy elements
angular momentum
Derivatives
Ions
Research
Molecular Dynamics Simulation
Parameterization
Computational efficiency
8 引用 (Scopus)
Methane
catalytic activity
Catalyst activity
methane
Electric fields
Polyenes
Single-walled carbon nanotubes (SWCN)
occupation
Distribution functions
Costs
3 引用 (Scopus)
Magnetic shielding
radiation shielding
magnetic shielding
Gages
formalism
1 引用 (Scopus)
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)
Amines
amines
simulation
Carbon capture
Proton transfer
17 引用 (Scopus)
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)
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)
Electrolytes
electric batteries
Sodium
sodium
electrolytes
5 引用 (Scopus)
Catalyst selectivity
Dehydrogenation
dehydrogenation
Catalyst activity
selectivity
intersections
Geometry
geometry
Excited states
energy
2017
6 引用 (Scopus)
Polyenes
Electron correlations
Correlation methods
Divide and conquer
Algebra
1 引用 (Scopus)
Dimers
Ion exchange
Decomposition
Chemical bonds
Density functional theory
5 引用 (Scopus)
Density functional theory
density functional theory
Atoms
Air pollution
Reaction rates
8 引用 (Scopus)
Excited states
Green's function
dynamical systems
Dynamical systems
Green's functions
4 引用 (Scopus)
shell theory
quaternions
symmetry
spin-orbit interactions
Algebra
1 引用 (Scopus)
shell theory
Algebra
quaternions
symmetry
ambiguity
15 引用 (Scopus)
Ethanolamine
Carbamates
Amines
Molecular dynamics
Ions
15 引用 (Scopus)
hydroxides
Water
Ions
water
Oxygen
4 引用 (Scopus)
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)
Tight-binding
Divide and conquer
Parallel Implementation
Density Functional
Charge
4 引用 (Scopus)
Density functional theory
Carrier concentration
density functional theory
Atoms
operators
2 引用 (Scopus)
Coordination Complexes
relativistic effects
Transition metals
Enthalpy
enthalpy
6 引用 (Scopus)
Amines
Thermodynamic properties
Gibbs free energy
Carbamates
Bicarbonates
64 引用 (Scopus)
Lithium
Magnesium
Electrolytes
Potassium
Sodium
2 引用 (Scopus)
Hamiltonians
perturbation theory
formulations
Electrons
electrons