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Research Output 1990 2019

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2012
2 Citations (Scopus)

Constrained self-consistent field method revisited toward theoretical designs of functional materials under external field

Yamagata, Y., Imamura, Y. & Nakai, H., 2012 Mar 19, In : Chemical Physics Letters. 530, p. 132-136 5 p.

Research output: Contribution to journalArticle

Functional materials
Lagrange multipliers
Benzene
Ferroelectric materials
self consistent fields
18 Citations (Scopus)

Cristaxenicin A, an antiprotozoal xenicane diterpenoid from the deep sea gorgonian acanthoprimnoa cristata

Ishigami, S. T., Goto, Y., Inoue, N., Kawazu, S. I., Matsumoto, Y., Imahara, Y., Tarumi, M., Nakai, H., Fusetani, N. & Nakao, Y., 2012 Dec 7, In : Journal of Organic Chemistry. 77, 23, p. 10962-10966 5 p.

Research output: Contribution to journalArticle

Diterpenes
Spectrum analysis
Nuclear magnetic resonance
cristaxenicin A
13 Citations (Scopus)
Electron correlations
Molecular orbitals
molecular orbitals
orbitals
Electrons
12 Citations (Scopus)

Direct alkoxysilylation of alkoxysilanes for the synthesis of explicit alkoxysiloxane oligomers

Wakabayashi, R., Tamai, M., Kawahara, K., Tachibana, H., Imamura, Y., Nakai, H. & Kuroda, K., 2012 Oct 1, In : Journal of Organometallic Chemistry. 716, p. 26-31 6 p.

Research output: Contribution to journalArticle

Siloxanes
oligomers
Oligomers
Functional groups
siloxanes
10 Citations (Scopus)

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

Kobayashi, M., Touma, T. & Nakai, H., 2012 Feb 28, In : Journal of Chemical Physics. 136, 8, 084108.

Research output: Contribution to journalArticle

Excitation energy
scaling
self consistent fields
evaluation
Harmonic generation
9 Citations (Scopus)

Evaluation of electron repulsion integral of the explicitly correlated Gaussian-nuclear orbital plus molecular orbital theory

Nishizawa, H., Hoshino, M., Imamura, Y. & Nakai, H., 2012 Jan 10, In : Chemical Physics Letters. 521, p. 142-149 8 p.

Research output: Contribution to journalArticle

Molecular orbitals
molecular orbitals
orbitals
Electrons
evaluation
13 Citations (Scopus)
Excited states
Density functional theory
density functional theory
excitation
excitons
9 Citations (Scopus)
Electron correlations
Wave functions
perturbation theory
wave functions
Electrons
47 Citations (Scopus)
Shells (structures)
Electronic structure
fragmentation
electronic structure
scaling
36 Citations (Scopus)
Hamiltonians
Hydrogen
Molecules
Electrons
Costs
27 Citations (Scopus)
Hamiltonians
Coulomb interactions
Electrons
electrons
interactions
5 Citations (Scopus)

Theoretical analysis of adsorption structure of hydrated hypophosphite Ion on Pd (111) surface

Kunimoto, M., Seki, K., Nakai, H. & Homma, T., 2012 Apr, In : Electrochemistry. 80, 4, p. 222-225 4 p.

Research output: Contribution to journalArticle

Ions
Adsorption
Water
Molecules
Electroless plating
6 Citations (Scopus)

Theoretical analysis of catalytic activity of metal surfaces on reaction of hypophosphite ion

Kunimoto, M., Nakai, H. & Homma, T., 2012 Mar, In : Electrochemistry. 80, 3, p. 126-131 6 p.

Research output: Contribution to journalArticle

Catalyst activity
Metals
Ions
Vacancies
Electroless plating
2011
4 Citations (Scopus)

Atomization energy approach to the quantitative evaluation of catalytic activities of metal oxides during dehydrogenation of MgH2

Hirate, H., Morinaga, M., Yukawa, H. & Nakai, H., 2011 Sep, In : Journal of Alloys and Compounds. 509, SUPPL. 2

Research output: Contribution to journalArticle

Atomization
Dehydrogenation
Oxides
Catalyst activity
Metals
2 Citations (Scopus)

Bond energy analysis revisited and designed toward a rigorous methodology

Nakai, H., Ohashi, H., Imamura, Y. & Kikuchi, Y., 2011 Sep 28, In : Journal of Chemical Physics. 135, 12, 124105.

Research output: Contribution to journalArticle

methodology
Decomposition
decomposition
energy
education
12 Citations (Scopus)
metal surfaces
Density functional theory
Metals
Ions
density functional theory
18 Citations (Scopus)
metal surfaces
Density functional theory
Metals
Ions
density functional theory
4 Citations (Scopus)

Energy expression of the chemical bond between atoms in metal oxides

Shinzato, Y., Saito, Y., Yoshino, M., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2011 Jul, In : Journal of Physics and Chemistry of Solids. 72, 7, p. 853-861 9 p.

Research output: Contribution to journalArticle

Chemical bonds
chemical bonds
Oxides
metal oxides
Metals
10 Citations (Scopus)

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

Touma, T., Kobayashi, M. & Nakai, H., 2011 Dec, In : Theoretical Chemistry Accounts. 130, 4-6, p. 701-709 9 p.

Research output: Contribution to journalArticle

buffers
Polyenes
scaling
evaluation
Buffers
21 Citations (Scopus)
Molecular orbitals
Isotopes
isotope effect
molecular orbitals
Hydrogen bonds
23 Citations (Scopus)

Linearity condition for orbital energies in density functional theory: Construction of orbital-specific hybrid functional

Imamura, Y., Kobayashi, R. & Nakai, H., 2011 Mar 28, In : Journal of Chemical Physics. 134, 12, 124113.

Research output: Contribution to journalArticle

Ionization potential
Density functional theory
linearity
density functional theory
orbitals
21 Citations (Scopus)

Linearity condition for orbital energies in density functional theory (II): Application to global hybrid functionals

Imamura, Y., Kobayashi, R. & Nakai, H., 2011 Sep 6, In : Chemical Physics Letters. 513, 1-3, p. 130-135 6 p.

Research output: Contribution to journalArticle

functionals
Density functional theory
linearity
density functional theory
orbitals
20 Citations (Scopus)
Polyenes
Cations
scaling
perturbation
Costs
5 Citations (Scopus)

Quantitative evaluation of catalytic effect of metal chlorides on the decomposition reaction of NaAlH4

Hirate, H., Saito, Y., Nakaya, I., Sawai, H., Yukawa, H., Morinaga, M. & Nakai, H., 2011 Apr, In : International Journal of Quantum Chemistry. 111, 5, p. 950-960 11 p.

Research output: Contribution to journalArticle

Chlorides
Metals
chlorides
Decomposition
decomposition
37 Citations (Scopus)

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

Kobayashi, M., Kunisada, T., Akama, T., Sakura, D. & Nakai, H., 2011 Jan 21, In : Journal of Chemical Physics. 134, 3, 034105.

Research output: Contribution to journalArticle

self consistent fields
Buffers
gradients
energy
buffers
31 Citations (Scopus)
Molecular orbitals
molecular orbitals
orbitals
costs
Electron correlations
4 Citations (Scopus)

Theoretical design of hexacoordinate hypervalent carbon compounds by analyzing substituent effects

Nakai, H., Okoshi, M., Atsumi, T., Kikuchi, Y. & Akiba, K. Y., 2011, In : Bulletin of the Chemical Society of Japan. 84, 5, p. 505-510 6 p.

Research output: Contribution to journalArticle

Carbon
Electrons
Functional groups
Derivatives
13 Citations (Scopus)

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

Katouda, M., Kobayashi, M., Nakai, H. & Nagase, S., 2011 Oct, In : Journal of Computational Chemistry. 32, 13, p. 2756-2764 9 p.

Research output: Contribution to journalArticle

Divide and conquer
Parallelization
Perturbation
Subsystem
Perturbation Theory
2010
12 Citations (Scopus)
self consistent fields
Molecular dynamics
molecular dynamics
optimization
Geometry
13 Citations (Scopus)

Application of real-time time-dependent density functional theory with the CVB3LYP functional to core excitations

Akama, T., Imamura, Y. & Nakai, H., 2010, In : Chemistry Letters. 39, 4, p. 407-409 3 p.

Research output: Contribution to journalArticle

Excitation energy
Density functional theory
Atoms
34 Citations (Scopus)

Divide-and-conquer self-consistent field calculation for open-shell systems: Implementation and application

Kobayashi, M., Yoshikawa, T. & Nakai, H., 2010 Nov 10, In : Chemical Physics Letters. 500, 1-3, p. 172-177 6 p.

Research output: Contribution to journalArticle

Fermi level
Density functional theory
self consistent fields
Electrons
scaling
1 Citation (Scopus)

Extension of energy density analysis to periodic-boundary-condition calculations with plane-wave basis functions

Imamura, Y., Takahashi, A., Okada, T., Ohno, T. & Nakai, H., 2010 Mar 26, In : Physical Review B - Condensed Matter and Materials Physics. 81, 11, 115136.

Research output: Contribution to journalArticle

plane waves
flux density
Boundary conditions
boundary conditions
nuclear energy
35 Citations (Scopus)

Generalized Møller-Plesset partitioning in multiconfiguration perturbation theory

Kobayashi, M., Szabados, Á., Nakai, H. & Surján, P. R., 2010 Jul 13, In : Journal of Chemical Theory and Computation. 6, 7, p. 2024-2033 10 p.

Research output: Contribution to journalArticle

perturbation theory
Orthogonal functions
Wave functions
determinants
wave functions
71 Citations (Scopus)

Local response dispersion method. II. Generalized multicenter interactions

Sato, T. & Nakai, H., 2010 Nov 21, In : Journal of Chemical Physics. 133, 19, 194101.

Research output: Contribution to journalArticle

Potential energy
Atoms
Computational efficiency
Dimers
Density functional theory
5 Citations (Scopus)

Observation by UV-visible and NMR spectroscopy and theoretical confirmation of 4-isopropyltropolonate ion, 4-isopropyltropolone (Hinokitiol), and protonated 4-isopropyltropolone in acetonitrile

Hojo, M., Ueda, T., Ike, M., Okamura, K., Sugiyama, T., Kobayashi, M. & Nakai, H., 2010 May 13, In : Journal of Chemical and Engineering Data. 55, 5, p. 1986-1989 4 p.

Research output: Contribution to journalArticle

Acetonitrile
Nuclear magnetic resonance spectroscopy
Ions
Quantum chemistry
Solvation
22 Citations (Scopus)
Density functional theory
Fourier transforms
density functional theory
Dimers
Formaldehyde
6 Citations (Scopus)
Sulfur Compounds
Oxygen Compounds
Thiadiazoles
Oxygen
Energy barriers
6 Citations (Scopus)
Atoms
Density functional theory
Geometry
Electrons
30 Citations (Scopus)

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

Touma, T., Kobayashi, M. & Nakai, H., 2010 Jan 18, In : Chemical Physics Letters. 485, 1-3, p. 247-252 6 p.

Research output: Contribution to journalArticle

Electronic structure
electronic structure
Costs
costs
scaling
1 Citation (Scopus)

Unusual energy balance between atoms in postperovskite MgSiO3

Hirate, H., Sawai, H., Saito, Y., Yukawa, H., Morinaga, M. & Nakai, H., 2010 Oct, In : Journal of the American Ceramic Society. 93, 10, p. 3449-3454 6 p.

Research output: Contribution to journalArticle

Energy balance
Atoms
Perovskite
Nuclear energy
Atomization
2009
163 Citations (Scopus)
coefficients
approximation
Atoms
Density functional theory
density functional theory
15 Citations (Scopus)

Density functional study on core ionization spectra of cytidine and its fragments

Thompson, A., Saha, S., Wang, F., Tsuehimoehi, T., Nakata, A., Imamura, Y. & Nakai, H., 2009, In : Bulletin of the Chemical Society of Japan. 82, 2, p. 187-195 9 p.

Research output: Contribution to journalArticle

Cytidine
Deoxyribose
Ionization
Cytosine
Sugars
102 Citations (Scopus)
Correlation methods
scaling
excitation
Costs
divergence
49 Citations (Scopus)

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

Kobayashi, M. & Nakai, H., 2009, In : International Journal of Quantum Chemistry. 109, 10, p. 2227-2237 11 p.

Research output: Contribution to journalArticle

Correlation theory
Buffers
Correlation methods
buffers
direct current
26 Citations (Scopus)
Electronic structure
self consistent fields
electronic structure
electronics
Temperature
14 Citations (Scopus)
Molecular orbitals
Ammonium Compounds
Isotopes
Density functional theory
Enthalpy
2 Citations (Scopus)

Extension of frozen-orbital analysis to the Tamm-Dancoff approximation to time-dependent density functional theory

Imamura, Y., Baba, T. & Nakai, H., 2009, In : Chemistry Letters. 38, 6, p. 528-529 2 p.

Research output: Contribution to journalArticle

Carbon Monoxide
Density functional theory
Molecules
6 Citations (Scopus)

One-body energy decomposition schemes revisited: Assessment of mulliken-, grid-, and conventional energy density analyses

Kikuchi, Y., Imamura, Y. & Nakai, H., 2009, In : International Journal of Quantum Chemistry. 109, 11, p. 2464-2473 10 p.

Research output: Contribution to journalArticle

Density functional theory
flux density
grids
Decomposition
decomposition
101 Citations (Scopus)
Indenes
Alkynes
Carbon Monoxide
Isotopes
Labeling
9 Citations (Scopus)

Quantitative approach to the understanding of catalytic effect of metal oxides on the desorption reaction of MgH2

Hirate, H., Saito, Y., Nakaya, I., Sawai, H., Shinzato, Y., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2009 Oct, In : International Journal of Quantum Chemistry. 109, 12, p. 2793-2800 8 p.

Research output: Contribution to journalArticle

Oxides
metal oxides
Desorption
Metals
desorption