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Research Output 1990 2019

2009
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
101 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
62 Citations (Scopus)

Rh(II)-catalyzed skeletal reorganization of 1,6- and 1,7-enynes through electrophilic activation of alkynes

Ota, K., Sang, I. L., Tang, J. M., Takachi, M., Nakai, H., Morimoto, T., Sakurai, H., Kataoka, K. & Chatani, N., 2009 Oct 28, In : Journal of the American Chemical Society. 131, 42, p. 15203-15211 9 p.

Research output: Contribution to journalArticle

Alkynes
Carbon
Chemical activation
Derivatives
Rhodium
15 Citations (Scopus)

UV-visible, 1H and 13C NMR spectroscopic studies on the interaction between protons or alkaline earth metal ions and the benzoate ion in acetonitrile

Hojo, M., Ueda, T., Ike, M., Kobayashi, M. & Nakai, H., 2009 May 15, In : Journal of Molecular Liquids. 145, 3, p. 152-157 6 p.

Research output: Contribution to journalArticle

Alkaline Earth Metals
Alkaline earth metals
alkaline earth metals
Benzoates
Acetonitrile
2008
4 Citations (Scopus)

Analysis on excitation of molecules with Ih symmetry: Frozen orbital analysis and general rules

Baba, T., Imamura, Y., Okamoto, M. & Nakai, H., 2008 Mar 5, In : Chemistry Letters. 37, 3, p. 322-323 2 p.

Research output: Contribution to journalArticle

Molecules
Excitation energy
Electron transitions
Excited states
19 Citations (Scopus)

Application of the Sakurai-Sugiura projection method to core-excited-state calculation by time-dependent density functional theory

Tsuchimochi, T., Kobayashi, M., Nakata, A., Imamura, Y. & Nakai, H., 2008 Nov 15, In : Journal of Computational Chemistry. 29, 14, p. 2311-2316 6 p.

Research output: Contribution to journalArticle

Time-dependent Density Functional Theory
Excited States
Projection Method
Excited states
Density functional theory
3 Citations (Scopus)

Chapter 12 New Expression of the Chemical Bond in Hydrides Using Atomization Energies

Shinzato, Y., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2008, In : Advances in Quantum Chemistry. 54, p. 145-160 16 p.

Research output: Contribution to journalArticle

Chemical bonds
atomizing
Atomization
chemical bonds
Hydrides
26 Citations (Scopus)

Colle-Salvetti-type correction for electron-nucleus correlation in the nuclear orbital plus molecular orbital theory

Imamura, Y., Kiryu, H. & Nakai, H., 2008 Apr 15, In : Journal of Computational Chemistry. 29, 5, p. 735-740 6 p.

Research output: Contribution to journalArticle

Electron correlations
Molecular orbitals
Nucleus
Electron
Electrons
2 Citations (Scopus)
Methane
Potential energy
Chemical reactions
chemical reactions
methane
10 Citations (Scopus)

Discovery of hexacoordinate hypervalent carbon compounds: Density functional study

Kikuchi, Y., Ishii, M., Akiba, K. Y. & Nakai, H., 2008 Jul 20, In : Chemical Physics Letters. 460, 1-3, p. 37-41 5 p.

Research output: Contribution to journalArticle

carbon compounds
Carbon
carbon
atoms
oxygen atoms
7 Citations (Scopus)
Energy Density
Perturbation Theory
Polarization
Electrons
Pseudospectral Method
3 Citations (Scopus)

Estimation of redox potential of strained si by density functional theory calculation

Sakata, K., Ishizaki, S., Nakai, H. & Homma, T., 2008 Mar 13, In : Journal of Physical Chemistry C. 112, 10, p. 3538-3542 5 p.

Research output: Contribution to journalArticle

Density functional theory
density functional theory
shift
reactivity
Gibbs free energy
107 Citations (Scopus)
Correlation methods
Buffers
scaling
excitation
buffers
13 Citations (Scopus)
Molecular orbitals
interpolation
self consistent fields
Molecular dynamics
Interpolation
11 Citations (Scopus)
Electron correlations
Nuclear energy
flux density
orbitals
perturbation
2007
22 Citations (Scopus)

2H- And13C-labelling studies on skeletal reorganization of 1,6-enynes

Nakai, H. & Chatani, N., 2007 Dec 5, In : Chemistry Letters. 36, 12, p. 1494-1495 2 p.

Research output: Contribution to journalArticle

Alkynes
Isomers
Labeling
Metal halides
Catalysts
5 Citations (Scopus)

Ab initio molecular dynamics simulation of the energy-relaxation process of the protonated water dimer

Yamauchi, Y., Ozawa, S. & Nakai, H., 2007 Mar 22, In : Journal of Physical Chemistry A. 111, 11, p. 2062-2066 5 p.

Research output: Contribution to journalArticle

Relaxation processes
Dimers
Energy transfer
Molecular dynamics
energy transfer
116 Citations (Scopus)
methodology
scaling
perturbation
Costs
energy
30 Citations (Scopus)

Analysis of self-interaction correction for describing core excited states

Imamura, Y. & Nakai, H., 2007 Jan, In : International Journal of Quantum Chemistry. 107, 1, p. 23-29 7 p.

Research output: Contribution to journalArticle

Excited states
Density functional theory
Excitation energy
structural influence coefficients
density functional theory
10 Citations (Scopus)

Application of bond energy density analysis (Bond-EDA) to Diels-Alder reaction

Baba, T., Ishii, M., Kikuchi, Y. & Nakai, H., 2007 May 5, In : Chemistry Letters. 36, 5, p. 616-617 2 p.

Research output: Contribution to journalArticle

Chemical bonds
Molecules
10 Citations (Scopus)

A unified approach to the analysis of the chemical bond in hydrides and hydrocarbons

Shinzato, Y., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2007 Dec, In : Acta Materialia. 55, 20, p. 6673-6680 8 p.

Research output: Contribution to journalArticle

Chemical bonds
Hydrocarbons
Hydrides
Atomization
Hydrogen
10 Citations (Scopus)
electroless deposition
Reducing Agents
Density functional theory
density functional theory
Oxidation
30 Citations (Scopus)
Time-dependent Density Functional Theory
Local density approximation
Generalized Gradient
Density functional theory
Excitation energy
7 Citations (Scopus)

Development of analytic energy gradient method in nuclear orbital plus molecular orbital theory

Hoshino, M., Tsukamoto, Y. & Nakai, H., 2007 Nov 15, In : International Journal of Quantum Chemistry. 107, 14, p. 2575-2585 11 p.

Research output: Contribution to journalArticle

Gradient methods
Molecular orbitals
molecular orbitals
orbitals
gradients
10 Citations (Scopus)

Energy density analysis of the chemical bond between atoms in perovskite-type hydrides

Shinzato, Y., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2007 Oct 31, In : Journal of Alloys and Compounds. 446-447, p. 96-100 5 p.

Research output: Contribution to journalArticle

Chemical bonds
Hydrides
Perovskite
Atomization
Atoms
29 Citations (Scopus)

Extension of energy density analysis to periodic boundary condition calculation: Evaluation of locality in extended systems

Nakai, H., Kurabayashi, Y., Katouda, M. & Atsumi, T., 2007 Apr 11, In : Chemical Physics Letters. 438, 1-3, p. 132-138 7 p.

Research output: Contribution to journalArticle

flux density
Boundary conditions
boundary conditions
evaluation
Atomization
33 Citations (Scopus)

Extension of the core-valence-Rydberg B3LYP functional to core-excited-state calculations of third-row atoms

Nakata, A., Imamura, Y. & Nakai, H., 2007 Jul, In : Journal of Chemical Theory and Computation. 3, 4, p. 1295-1305 11 p.

Research output: Contribution to journalArticle

Excitation energy
Excited states
valence
Atoms
excitation
23 Citations (Scopus)

Grid-based energy density analysis: Implementation and assessment

Imamura, Y., Takahashi, A. & Nakai, H., 2007, In : Journal of Chemical Physics. 126, 3, 034103.

Research output: Contribution to journalArticle

flux density
grids
Atomization
Nuclear energy
atomizing
11 Citations (Scopus)

Hybrid treatment combining the translation- and rotation-free nuclear orbital plus molecular orbital theory with generator coordinate method: TRF-NOMO/GCM

Sodeyama, K., Nishizawa, H., Hoshino, M., Kobayashi, M. & Nakai, H., 2007 Jan 12, In : Chemical Physics Letters. 433, 4-6, p. 409-415 7 p.

Research output: Contribution to journalArticle

Molecular orbitals
molecular orbitals
generators
orbitals
Born approximation
96 Citations (Scopus)

Implementation of divide-and-conquer method including hartree-fock exchange interaction

Akama, T., Kobayashi, M. & Nakai, H., 2007 Sep, In : Journal of Computational Chemistry. 28, 12, p. 2003-2012 10 p.

Research output: Contribution to journalArticle

Exchange Interaction
Divide and conquer
Exchange interactions
Density functional theory
Density Functional
14 Citations (Scopus)

Isotope effect in dihydrogen-bonded systems: Application of the analytical energy gradient method in the nuclear orbital plus molecular orbital theory

Nakai, H., Ikabata, Y., Tsukamoto, Y., Imamura, Y., Miyamoto, K. & Hoshino, M., 2007 Oct 21, In : Molecular Physics. 105, 19-22, p. 2649-2657 9 p.

Research output: Contribution to journalArticle

Gradient methods
Molecular orbitals
Isotopes
isotope effect
molecular orbitals
37 Citations (Scopus)

Is the divide-and-conquer Hartree-Fock method valid for calculations of delocalized systems?

Akama, T., Fujii, A., Kobayashi, M. & Nakai, H., 2007 Oct 21, In : Molecular Physics. 105, 19-22, p. 2799-2804 6 p.

Research output: Contribution to journalArticle

Polyenes
cut-off
Energy gap
Exchange interactions
Electronic structure
12 Citations (Scopus)

Molecular orbital study on the oxidation mechanism of hydrazine and hydroxylamine as reducing agents for electroless deposition process

Shimada, T., Tamaki, A., Nakai, H. & Homma, T., 2007 Jan, In : Electrochemistry. 75, 1, p. 45-49 5 p.

Research output: Contribution to journalArticle

hydrazine
Hydroxylamine
Electroless plating
Hydrazine
Reducing Agents
3 Citations (Scopus)

New expression of the chemical bond in perovskite-type oxides

Shinzato, Y., Saito, Y., Yukawa, H., Morinaga, M., Baba, T. & Nakai, H., 2007, Materials Science Forum. PART 3 ed. Vol. 561-565. p. 1823-1826 4 p. (Materials Science Forum; vol. 561-565, no. PART 3).

Research output: Chapter in Book/Report/Conference proceedingConference contribution

Chemical bonds
Atomization
Perovskite
Oxides
Atoms
66 Citations (Scopus)
Born approximation
Born-Oppenheimer approximation
Molecular orbitals
Wave functions
molecular orbitals
4 Citations (Scopus)

Theoretical design of monofunctional psoralen compounds in photochemotherapy

Nakata, A., Baba, T. & Nakai, H., 2007, In : Bulletin of the Chemical Society of Japan. 80, 7, p. 1341-1349 9 p.

Research output: Contribution to journalArticle

Pyrones
Methoxsalen
Ficusin
Density functional theory
Electron resonance
10 Citations (Scopus)

Theoretical determination of hypervalent bond energy of 10-S-3 sulfurane derivatives

Yamauchi, Y., Akiba, K. Y. & Nakai, H., 2007 Sep 5, In : Chemistry Letters. 36, 9, p. 1120-1121 2 p.

Research output: Contribution to journalArticle

Density functional theory
Derivatives
pyrimidine
20 Citations (Scopus)
Tropolone
Acetonitrile
Lithium
acetonitrile
Anions
6 Citations (Scopus)

Wavelet transform analysis of ab initio molecular dynamics simulation: Application to core-excitation dynamics of BF3

Otsuka, T. & Nakai, H., 2007 Apr 30, In : Journal of Computational Chemistry. 28, 6, p. 1137-1144 8 p.

Research output: Contribution to journalArticle

Continuous Wavelet Transform
Wavelet transforms
Molecular Dynamics Simulation
Wavelet Transform
Molecular dynamics
2006

Collision reactions between CN and C2H2: Short-time fourier transform analysis of AIMD simulation

Tamaoki, M., Sakura, D., Yamauchi, Y. & Nakai, H., 2006, AIP Conference Proceedings. Vol. 855. p. 315-321 7 p.

Research output: Chapter in Book/Report/Conference proceedingConference contribution

molecular dynamics
vibrational states
collisions
nonequilibrium conditions
spectrograms
17 Citations (Scopus)
translational motion
Molecular orbitals
elimination
molecular orbitals
orbitals
30 Citations (Scopus)
translational motion
Molecular orbitals
elimination
molecular orbitals
perturbation theory
13 Citations (Scopus)
formic acid
Adsorption
Energy Density
Molecules
Interaction