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Research Output 1990 2019

2006
52 Citations (Scopus)

Hybrid exchange-correlation functional for core, valence, and Rydberg excitations: Core-valence-Rydberg B3LYP

Nakata, A., Imamura, Y. & Nakai, H., 2006, In : Journal of Chemical Physics. 125, 6, 064109.

Research output: Contribution to journalArticle

Density functional theory
valence
excitation
orbitals
density functional theory
31 Citations (Scopus)

Implementation of Surján's density matrix formulae for calculating second-order Møller-Plesset energy

Kobayashi, M. & Nakai, H., 2006 Mar 10, In : Chemical Physics Letters. 420, 1-3, p. 250-255 6 p.

Research output: Contribution to journalArticle

quadratures
energy
numerical integration
self consistent fields
scaling
23 Citations (Scopus)

Natural atomic orbital based energy density analysis: Implementation and applications

Baba, T., Takeuchi, M. & Nakai, H., 2006 Jun 12, In : Chemical Physics Letters. 424, 1-3, p. 193-198 6 p.

Research output: Contribution to journalArticle

Density functional theory
flux density
orbitals
partitions
density functional theory
20 Citations (Scopus)

Non-Born-Oppenheimer effects predicted by translation-free nuclear orbital plus molecular orbital method

Sodeyama, K., Miyamoto, K. & Nakai, H., 2006 Apr 3, In : Chemical Physics Letters. 421, 1-3, p. 72-76 5 p.

Research output: Contribution to journalArticle

Molecular orbitals
molecular orbitals
orbitals
Born approximation
Orbital calculations
56 Citations (Scopus)

Second-order Møller-Plesset perturbation energy obtained from divide-and-conquer Hartree-Fock density matrix

Kobayashi, M., Akama, T. & Nakai, H., 2006, In : Journal of Chemical Physics. 125, 20, 204106.

Research output: Contribution to journalArticle

perturbation
energy
deviation
Program processors
central processing units
28 Citations (Scopus)
trucks
Excited states
functionals
Density functional theory
density functional theory
55 Citations (Scopus)
Excited states
functionals
Density functional theory
density functional theory
valence
2005
4 Citations (Scopus)

Characterization of strained Si wafer surface by density functional theory analysis

Sakata, K., Homma, T., Nakai, H. & Osaka, T., 2005 Nov 10, In : Electrochimica Acta. 51, 5, p. 1000-1003 4 p.

Research output: Contribution to journalArticle

Density functional theory
Metal ions
Adsorption
Surface properties
9 Citations (Scopus)

Comment on "elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory" [J. Chem. Phys. 122, 164101 (2005)]

Sutcliffe, B., Nakai, H., Hoshino, M., Miyamoto, K. & Hyodo, S. A., 2005, In : Journal of Chemical Physics. 123, 23, 237101.

Research output: Contribution to journalArticle

Hamiltonians
translational motion
Molecular orbitals
elimination
molecular orbitals
19 Citations (Scopus)

Density functional theory study on the oxidation mechanisms of aldehydes as reductants for electroless Cu deposition process

Shimada, T., Sakata, K., Homma, T., Nakai, H. & Osaka, T., 2005 Nov 10, In : Electrochimica Acta. 51, 5, p. 906-915 10 p.

Research output: Contribution to journalArticle

Reducing Agents
Aldehydes
Density functional theory
Oxidation
Metals
50 Citations (Scopus)

Elimination of translational and rotational motions in nuclear orbital plus molecular orbital theory

Nakai, H., Hoshino, M., Miyamoto, K. & Hyodo, S., 2005 Apr 22, In : Journal of Chemical Physics. 122, 16, 164101.

Research output: Contribution to journalArticle

translational motion
Molecular orbitals
elimination
molecular orbitals
orbitals
16 Citations (Scopus)

Energy density analysis of embedded cluster models for an MgO crystal

Kawamura, Y. & Nakai, H., 2005 Jul 10, In : Chemical Physics Letters. 410, 1-3, p. 64-69 6 p.

Research output: Contribution to journalArticle

flux density
ionic crystals
Crystals
crystals
homogeneity
34 Citations (Scopus)

Extension of energy density analysis to treating chemical bonds in molecules

Nakai, H. & Kikuchi, Y., 2005 Mar, In : Journal of Theoretical and Computational Chemistry. 4, 1, p. 317-331 15 p.

Research output: Contribution to journalArticle

Chemical bonds
chemical bonds
Ethylene
flux density
Molecules
24 Citations (Scopus)
spectrograms
Energy transfer
Molecular dynamics
Fourier transforms
flux density
6 Citations (Scopus)
expansion
Electrons
Valinomycin
electrons
Program processors
11 Citations (Scopus)

Principal component analysis with energy density of Calophyllum coumarins

Takeuchi, M., Nakata, A. & Nakai, H., 2005 Jun 5, In : Chemistry Letters. 34, 6, p. 844-845 2 p.

Research output: Contribution to journalArticle

Coumarins
Principal component analysis
10 Citations (Scopus)

Short-time fourier transform analysis of Ab initio molecular dynamics simulation: Collision reaction between CN and C4H6

Tamaoki, M., Yamauchi, Y. & Nakai, H., 2005 Apr 15, In : Journal of Computational Chemistry. 26, 5, p. 436-442 7 p.

Research output: Contribution to journalArticle

Short-time Fourier Transform
Molecular Dynamics Simulation
Molecular dynamics
Fourier transforms
Collision
27 Citations (Scopus)

Synthesis of the pivalamidate-bridged pentanuclear platinum(II,III) linear complexes with Pt⋯Pt interactions

Matsumoto, K., Arai, S., Ochiai, M., Chen, W., Nakata, A., Nakai, H. & Kinoshita, S., 2005 Nov 14, In : Inorganic Chemistry. 44, 23, p. 8552-8560 9 p.

Research output: Contribution to journalArticle

Platinum
Dimers
platinum
dimers
monomers
2 Citations (Scopus)

Theoretical study on excitation dynamics of 5-dibenzosuberene and its derivatives

Nakai, H. & Baba, T., 2005 Feb 14, In : Journal of Molecular Structure. 735-736, SPEC. ISS., p. 211-216 6 p.

Research output: Contribution to journalArticle

transition probabilities
Theoretical Models
Derivatives
life (durability)
Orbit
2004
5 Citations (Scopus)

Ab initio molecular orbital study of the electron emission mechanism of TiCl3 as a reductant for an electroless deposition process

Shimada, T., Komatsu, I., Homma, T., Nakai, H. & Osaka, T., 2004 Jun, In : Electrochemistry. 72, 6, p. 462-465 4 p.

Research output: Contribution to journalArticle

Electroless plating
Electron emission
Reducing Agents
Molecular orbitals
Oxidation
30 Citations (Scopus)

A hybrid approach combining energy density analysis with the interaction energy decomposition method

Kawamura, Y. & Nakai, H., 2004 Nov 30, In : Journal of Computational Chemistry. 25, 15, p. 1882-1887 6 p.

Research output: Contribution to journalArticle

Energy Method
Hybrid Approach
Decomposition Method
Energy Density
Decomposition
27 Citations (Scopus)

Energy density analysis of cluster size dependence of surface-molecule interactions: H2, C2H2, C2H 4, and CO adsorption onto Si(100)-(2×1) surface

Nakai, H., Katouda, M. & Kawamura, Y., 2004 Sep 8, In : Journal of Chemical Physics. 121, 10, p. 4893-4900 8 p.

Research output: Contribution to journalArticle

Carbon Monoxide
flux density
Adsorption
Molecules
adsorption
1 Citation (Scopus)
Computational chemistry
Ficusin
Thymine
Excited states
9 Citations (Scopus)

New algorithm for the rapid evaluation of electron repulsion integrals: Elementary basis algorithm

Nakai, H. & Kobayashi, M., 2004 Apr 11, In : Chemical Physics Letters. 388, 1-3, p. 50-54 5 p.

Research output: Contribution to journalArticle

Electrons
evaluation
electrons
orbitals
Atoms
11 Citations (Scopus)
expansion
Electrons
evaluation
Angular momentum
electrons
13 Citations (Scopus)

Short-time Fourier transform analysis of ab initio molecular dynamics simulation: Collision reaction between NH4 +(NH 3)2 and NH3

Yamauchi, Y., Nakai, H. & Okada, Y., 2004 Dec 8, In : Journal of Chemical Physics. 121, 22, p. 11098-11103 6 p., 6.

Research output: Contribution to journalArticle

Molecular dynamics
Fourier transforms
molecular dynamics
Ammonia
collisions
12 Citations (Scopus)

Theoretical Study on the Excited States of Psoralen Compounds Bonded to a Thymine Residue

Nakata, A., Baba, T., Takahashi, H. & Nakai, H., 2004 Jan 30, In : Journal of Computational Chemistry. 25, 2, p. 179-188 10 p.

Research output: Contribution to journalArticle

Pyrones
Ficusin
Thymine
Excitation energy
Excited States
2003
12 Citations (Scopus)

Ab initio molecular dynamics study on the excitation dynamics of psoralen compounds

Nakai, H., Yamauchi, Y., Nakata, A., Baba, T. & Takahashi, H., 2003 Aug 22, In : Journal of Chemical Physics. 119, 8, p. 4223-4228 6 p.

Research output: Contribution to journalArticle

Methoxsalen
Ficusin
Molecular dynamics
molecular dynamics
excitation
21 Citations (Scopus)
Tropolone
Proton transfer
Malondialdehyde
Protons
flux density
23 Citations (Scopus)

Energy density analysis of internal methyl rotations in halogenated toluenes

Kawamura, Y. & Nakai, H., 2003 Jan 24, In : Chemical Physics Letters. 368, 5-6, p. 673-679 7 p.

Research output: Contribution to journalArticle

Toluene
toluene
flux density
Fluorine
Nuclear energy
68 Citations (Scopus)
molecular theory
Electron correlations
Molecular orbitals
Wave functions
Charge coupled devices
63 Citations (Scopus)
Boranes
Electroless plating
Reducing Agents
Molecular orbitals
Oxidation
28 Citations (Scopus)

Reactions of protonated water clusters H+(H2O) n (n = 1-6) with dimethylsulfoxide in a guided ion beam apparatus

Kawai, Y., Yamaguchi, S., Okada, Y., Takeuchi, K., Yamauchi, Y., Ozawa, S. & Nakai, H., 2003 Aug 8, In : Chemical Physics Letters. 377, 1-2, p. 69-73 5 p.

Research output: Contribution to journalArticle

Dimethyl Sulfoxide
Ion beams
ion beams
protons
Protons
16 Citations (Scopus)

Size-Dependent Reaction Cross Section of Protonated Water Clusters H +(H2O)n (n = 2-11) with D2O

Yamaguchi, S., Kudoh, S., Okada, Y., Orii, T., Takeuchi, K., Ichikawa, T. & Nakai, H., 2003 Dec 18, In : Journal of Physical Chemistry A. 107, 50, p. 10904-10910 7 p.

Research output: Contribution to journalArticle

Ion beams
Mass spectrometry
collisions
Water
cross sections
2002
6 Citations (Scopus)

Ab initio MD simulation of collision reaction between ammonia cluster ion and ammonia monomer

Nakai, H., Yamauchi, Y., Matsuda, A., Okada, Y. & Takeuchi, K., 2002 Sep 13, In : Journal of Molecular Structure: THEOCHEM. 592, p. 61-67 7 p.

Research output: Contribution to journalArticle

Molecular Dynamics Simulation
Ammonia
Molecular dynamics
ammonia
monomers
29 Citations (Scopus)

DFT calculation analysis of the infrared spectra of ethylene adsorbed on Cu(110), Pd(110), and Ag(110)

Itoh, K., Kiyohara, T., Shinohara, H., Ohe, C., Kawamura, Y. & Nakai, H., 2002 Oct 17, In : Journal of Physical Chemistry B. 106, 41, p. 10714-10721 8 p.

Research output: Contribution to journalArticle

Density functional theory
Ethylene
ethylene
infrared spectra
density functional theory
28 Citations (Scopus)

Energy density analysis (EDA) of cis, trans-enol isomerization in malonaldehyde, tropolone and 9-hydroxyphenalenone

Nakai, H. & Sodeyama, K., 2002 Oct 15, In : Chemical Physics Letters. 365, 3-4, p. 203-210 8 p.

Research output: Contribution to journalArticle

Tropolone
Chemical bonds
Isomerization
Malondialdehyde
Nuclear energy
87 Citations (Scopus)

Energy density analysis with Kohn-Sham orbitals

Nakai, H., 2002 Sep 2, In : Chemical Physics Letters. 363, 1-2, p. 73-79 7 p.

Research output: Contribution to journalArticle

Nuclear energy
Density functional theory
flux density
orbitals
Molecules
104 Citations (Scopus)
Born approximation
Born-Oppenheimer approximation
Molecular orbitals
Wave functions
molecular orbitals
2001
33 Citations (Scopus)
electroless deposition
Electroless plating
Reducing Agents
Molecular orbitals
molecular orbitals
49 Citations (Scopus)

Molecular orbital study on the reaction mechanisms of electroless deposition processes

Homma, T., Komatsu, I., Tamaki, A., Nakai, H. & Osaka, T., 2001 Sep 1, In : Electrochimica Acta. 47, 1, p. 47-53 7 p.

Research output: Contribution to journalArticle

Electroless plating
Molecular orbitals
Reducing Agents
Metals
Catalyst activity
55 Citations (Scopus)

Non-Born-Oppenheimer theory for simultaneous determination of vibrational and electronic excited states: Ab initio NO+MO/CIS theory

Nakai, H., Sodeyama, K. & Hoshino, M., 2001 Sep 7, In : Chemical Physics Letters. 345, 1-2, p. 118-124 7 p.

Research output: Contribution to journalArticle

Commonwealth of Independent States
Wave functions
Excited states
Born approximation
electronics
14 Citations (Scopus)

π*-σ* hyperconjugation mechanism on the rotational barrier of the methyl group (III): Methyl-azabenzenes in the ground, excited, and anionic states

Kawamura, Y., Nagasawa, T. & Nakai, H., 2001 May 15, In : Journal of Chemical Physics. 114, 19, p. 8357-8363 7 p.

Research output: Contribution to journalArticle

Triazines
Nitrogen
Atoms
ground state
Electrons
10 Citations (Scopus)

π-σ* hyperconjugation mechanism on methyl rotation in cationic state of substituted toluenes

Kawai, M. & Nakai, H., 2001 Nov 15, In : Chemical Physics. 273, 2-3, p. 191-196 6 p.

Research output: Contribution to journalArticle

cresol
Toluene
toluene
Toluidines
cresols
2000
15 Citations (Scopus)

Theoretical study on ammonia cluster ions: Nature of thermodynamic magic number

Nakai, H., Goto, T., Ichikawa, T., Okada, Y., Orii, T. & Takeuchi, K., 2000 Dec 15, In : Chemical Physics. 262, 2-3, p. 201-210 10 p.

Research output: Contribution to journalArticle

Ammonia
ammonia
Thermodynamics
Gibbs free energy
Ions
7 Citations (Scopus)

Theoretical study on ammonia cluster ions: Nature of kinetic magic number

Nakai, H., Goto, T., Okada, Y., Orii, T., Takeuchi, K., Ichihashi, M. & Kondow, T., 2000 May 1, In : Journal of Chemical Physics. 112, 17, p. 7409-7415 7 p.

Research output: Contribution to journalArticle

Ammonia
ammonia
Fusion reactions
Ions
Molecules
44 Citations (Scopus)
cresol
Toluidines
Toluene
Excited states
toluene
25 Citations (Scopus)
Ionization
electron attachment
configuration interaction
excitation
Electrons
1999
39 Citations (Scopus)
Boranes
electroless deposition
boranes
Electroless plating
Reducing Agents
36 Citations (Scopus)

Nature of the change in the rotational barrier of the methyl group due to S0→S1 excitation

Nakai, H. & Kawai, M., 1999 Jul 2, In : Chemical Physics Letters. 307, 3-4, p. 272-276 5 p.

Research output: Contribution to journalArticle

Molecular orbitals
Hydrogen
Electrostatics
Carbon
excitation