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Research Output 1990 2019

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Article
2017
74 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
17 Citations (Scopus)
Bicarbonates
regeneration
Hydroxyl Radical
Amines
Molecular dynamics
20 Citations (Scopus)
Molecular dynamics
Protons
molecular dynamics
protons
Water
Organic polymers
Photoluminescence
Fluorescence
Photons
Polyolefins
2 Citations (Scopus)
Hamiltonians
gradients
Molecules
Gradient methods
Iridium
4 Citations (Scopus)
Limit Set
Model Fitting
Extrapolation
Energy
Hierarchical Basis
8 Citations (Scopus)
Thermochemistry
thermochemistry
Hydration
hydration
Protons
2 Citations (Scopus)

Quantum chemical approach for condensed-phase thermochemistry (IV): Solubility of gaseous molecules

Ishikawa, A., Kamata, M. & Nakai, H., 2016 Jul 1, In : Chemical Physics Letters. 655-656, p. 103-109 7 p.

Research output: Contribution to journalArticle

Thermochemistry
thermochemistry
Solvation
solvation
solubility
3 Citations (Scopus)

Quantum chemistry beyond Born–Oppenheimer approximation on a quantum computer: A simulated phase estimation study

Veis, L., Višňák, J., Nishizawa, H., Nakai, H. & Pittner, J., 2016 Sep 15, In : International Journal of Quantum Chemistry. 116, 18, p. 1328-1336 9 p.

Research output: Contribution to journalArticle

Quantum chemistry
Quantum computers
quantum computers
quantum chemistry
Molecular orbitals
2 Citations (Scopus)

Relativistic frozen core potential scheme with relaxation of core electrons

Nakajima, Y., Seino, J., Hayami, M. & Nakai, H., 2016 Oct 16, In : Chemical Physics Letters. 663, p. 97-103 7 p.

Research output: Contribution to journalArticle

Electrons
Coinage
Tungsten
electrons
Core levels
5 Citations (Scopus)
Molecular orbitals
Binding energy
Protons
molecular orbitals
binding energy
39 Citations (Scopus)
Tight-binding
Divide and conquer
Parallel Computation
Density Functional
Molecular Dynamics Simulation
2015
4 Citations (Scopus)
Angular momentum
contraction
angular momentum
expansion
Electrons
2 Citations (Scopus)
Fermi level
self consistent fields
communication networks
Telecommunication networks
iteration
14 Citations (Scopus)

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

Cho, D., Ko, K. C., Ikabata, Y., Wakayama, K., Yoshikawa, T., Nakai, H. & Lee, J. Y., 2015 Jan 14, In : Journal of Chemical Physics. 142, 2, 024318.

Research output: Contribution to journalArticle

Magnetic couplings
Density functional theory
Contamination
scaling
contamination
4 Citations (Scopus)
scaling
Hamiltonians
Electron correlations
relativistic theory
Correlation methods
2 Citations (Scopus)

Linearity condition for orbital energies in density functional theory (V): Extension to excited state calculations

Imamura, Y., Suzuki, K., Iizuka, T. & Nakai, H., 2015 Jan 2, In : Chemical Physics Letters. 618, p. 30-36 7 p.

Research output: Contribution to journalArticle

Electron affinity
Ionization potential
Excitation energy
Excited states
Density functional theory
15 Citations (Scopus)
Divide and conquer
Scaling
Unit
Approximation
Processing
8 Citations (Scopus)
Density functional theory
density functional theory
Atoms
interactions
Electronic states
2 Citations (Scopus)

Local response dispersion method in periodic systems: Implementation and assessment

Ikabata, Y., Tsukamoto, Y., Imamura, Y. & Nakai, H., 2015 Feb 15, In : Journal of Computational Chemistry. 36, 5, p. 303-311 9 p.

Research output: Contribution to journalArticle

Time varying systems
Periodic Systems
Electron
Molecular crystals
Electrons
7 Citations (Scopus)
Thermochemistry
organic liquids
thermochemistry
Solvation
Molecules
20 Citations (Scopus)

Revisiting the extrapolation of correlation energies to complete basis set limit

Okoshi, M., Atsumi, T. & Nakai, H., 2015 May 30, In : Journal of Computational Chemistry. 36, 14, p. 1075-1082 8 p.

Research output: Contribution to journalArticle

Limit Set
Extrapolation
Cardinal number
Energy
Electron energy levels
4 Citations (Scopus)

Theoretical analysis of the oxidation potentials of organic electrolyte solvents

Okoshi, M., Ishikawa, A., Kawamura, Y. & Nakai, H., 2015, In : ECS Electrochemistry Letters. 4, 9, p. A103-A105

Research output: Contribution to journalArticle

Electrolytes
Oxidation
Solvation
Molecular orbitals
Hardness
6 Citations (Scopus)
Dimers
Carbon
Stabilization
Density functional theory
Hydrocarbons
2014
2 Citations (Scopus)
Lagrange Interpolation
Molecular orbitals
Wave functions
Wave Function
Molecular Dynamics Simulation
4 Citations (Scopus)

Extension of accompanying coordinate expansion and recurrence relation method for general-contraction basis sets

Hayami, M., Seino, J. & Nakai, H., 2014 Jul 30, In : Journal of Computational Chemistry. 35, 20, p. 1517-1527 11 p.

Research output: Contribution to journalArticle

Recurrence relation
Contraction
Electron
Angular momentum
Angular Momentum
10 Citations (Scopus)
Hamiltonians
Electrons
Coinage
electronics
electrons
5 Citations (Scopus)

Improving quasiparticle second order electron propagator calculations with the spin-component-scaled technique

Romero, J., Charry, J. A., Nakai, H. & Reyes, A., 2014 Jan 20, In : Chemical Physics Letters. 591, p. 82-87 6 p.

Research output: Contribution to journalArticle

propagation
Electrons
Binding energy
electrons
Molecules
13 Citations (Scopus)

Quantum chemical approach for condensed-phase thermochemistry: Proposal of a harmonic solvation model

Nakai, H. & Ishikawa, A., 2014 Nov 7, In : Journal of Chemical Physics. 141, 17, 174106.

Research output: Contribution to journalArticle

Thermochemistry
thermochemistry
Solvation
solvation
proposals
2 Citations (Scopus)

Theoretical study on the selective fluorescence of PicoGreen: Binding models and photophysical properties

Okoshi, M., Saparpakorn, P., Takada, Y., Hannongbua, S. & Nakai, H., 2014, In : Bulletin of the Chemical Society of Japan. 87, 2, p. 267-273 7 p.

Research output: Contribution to journalArticle

Fluorescence
DNA
Molecules
Quantum yield
Binding energy
2013
16 Citations (Scopus)

Accelerating convergence in the antisymmetric product of strongly orthogonal geminals method

Tarumi, M., Kobayashi, M. & Nakai, H., 2013 Feb 5, In : International Journal of Quantum Chemistry. 113, 3, p. 239-244 6 p.

Research output: Contribution to journalArticle

Wave functions
inversions
Electron correlations
orbitals
gradients
5 Citations (Scopus)

Acceleration effect of thiourea on the oxidation reaction of hypophosphite ion on Ni surface

Kunimoto, M., Endo, K., Nakai, H. & Homma, T., 2013 Jun 30, In : Electrochimica Acta. 100, p. 311-316 6 p.

Research output: Contribution to journalArticle

Thiourea
Thioureas
Ions
Oxidation
Adsorption
10 Citations (Scopus)
Coinage
Dimers
gradients
halides
Density functional theory
20 Citations (Scopus)

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

Kobayashi, M. & Nakai, H., 2013 Jan 28, In : Journal of Chemical Physics. 138, 4, 044102.

Research output: Contribution to journalArticle

perturbation theory
gradients
matrices
Polyenes
peptides
6 Citations (Scopus)

Assessment of local response dispersion method for open-shell systems

Ikabata, Y. & Nakai, H., 2013 Jan 29, In : Chemical Physics Letters. 556, p. 386-392 7 p.

Research output: Contribution to journalArticle

Magnetic couplings
Magnetic materials
magnetic materials
Dimers
dimers
5 Citations (Scopus)

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

Saparpakorn, P., Kobayashi, M., Hannongbua, S. & Nakai, H., 2013 Feb 15, In : International Journal of Quantum Chemistry. 113, 4, p. 510-517 8 p.

Research output: Contribution to journalArticle

human immunodeficiency virus
inhibitors
Viruses
lysine
tyrosine
14 Citations (Scopus)
fragmentation
symmetry
configurations
Costs
energy
3 Citations (Scopus)

Divide-and-conquer electronic-structure study on the mechanism of the west nile virus NS3 protease inhibitor

Saparpakorn, P., Kobayashi, M. & Nakai, H., 2013, In : Bulletin of the Chemical Society of Japan. 86, 1, p. 67-74 8 p.

Research output: Contribution to journalArticle

Protease Inhibitors
Viruses
Electronic structure
Conformations
Crystal structure

Kinetic energy decomposition scheme based on information theory

Imamura, Y., Suzuki, J. & Nakai, H., 2013 Dec 15, In : Journal of Computational Chemistry. 34, 32, p. 2787-2795 9 p.

Research output: Contribution to journalArticle

Information theory
Information Theory
Kinetic energy
Decomposition
Decompose
2 Citations (Scopus)

Linearity condition for orbital energies in density functional theory (III): Benchmark of total energies

Imamura, Y., Kobayashi, R. & Nakai, H., 2013 May 30, In : Journal of Computational Chemistry. 34, 14, p. 1218-1225 8 p.

Research output: Contribution to journalArticle

Density Functional
Linearity
Density functional theory
Benchmark
Energy
4 Citations (Scopus)

Linearity condition for orbital energies in density functional theory (IV): Determination of range-determining parameter

Imamura, Y., Kobayashi, R. & Nakai, H., 2013 Feb 5, In : International Journal of Quantum Chemistry. 113, 3, p. 245-251 7 p.

Research output: Contribution to journalArticle

Ionization potential
Density functional theory
linearity
density functional theory
orbitals
17 Citations (Scopus)
Electron correlations
relativistic effects
scalars
Molecules
Coinage
22 Citations (Scopus)
Excited states
proteins
Proteins
Molecules
configuration interaction
14 Citations (Scopus)

Self-consistent field treatment and analytical energy gradient of local response dispersion method

Ikabata, Y., Sato, T. & Nakai, H., 2013 Feb 5, In : International Journal of Quantum Chemistry. 113, 3, p. 257-262 6 p.

Research output: Contribution to journalArticle

self consistent fields
gradients
energy
Electronic structure
iteration

Special issue: Seventh congress of the international society for theoretical chemical physics

Nakai, H., Yoshizawa, K., Ando, K., Nakajima, T. & Brändas, E. J., 2013 Feb 5, In : International Journal of Quantum Chemistry. 113, 3, p. 171-172 2 p.

Research output: Contribution to journalArticle

3 Citations (Scopus)

Superphenalenyl: Theoretical design of a π-conjugated planar hydrocarbon radical

Ikabata, Y., Akiba, K. Y. & Nakai, H., 2013, In : Chemistry Letters. 42, 11, p. 1386-1387 2 p.

Research output: Contribution to journalArticle

Hydrocarbons
5 Citations (Scopus)

Theoretical analysis of the influence of surface defects on the reactivity of hypophosphite ions

Kunimoto, M., Otomo, A., Takahashi, N., Nakai, H. & Homma, T., 2013 Dec 15, In : Electrochimica Acta. 113, p. 785-791 7 p.

Research output: Contribution to journalArticle

Surface defects
Dehydrogenation
Hydrogen
Reducing Agents
Reducing agents
91 Citations (Scopus)

Theoretical analysis on de-solvation of lithium, sodium, and magnesium cations to organic electrolyte solvents

Okoshi, M., Yamad, Y., Yamad, A. & Nakai, H., 2013, In : Journal of the Electrochemical Society. 160, 11

Research output: Contribution to journalArticle

Solvation
Lithium
Magnesium
Electrolytes
solvation
4 Citations (Scopus)
charging
electric batteries
lithium
ions
Cobalt