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Research Output 1990 2019

Article
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
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
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
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
71 Citations (Scopus)

Ab initio molecular orbital model of scanning tunneling microscopy

Fujita, T., Nakai, H. & Nakatsuji, H., 1996, In : Journal of Chemical Physics. 104, 6, p. 2410-2417 8 p.

Research output: Contribution to journalArticle

Scanning tunneling microscopy
Molecular orbitals
scanning tunneling microscopy
molecular orbitals
configuration interaction
1 Citation (Scopus)

Ab initio molecular orbital model of scanning tunneling microscopy. Benzene and benzene adsorbed on a Ag surface

Hidaka, M., Fujita, T., Nakai, H. & Nakatsuji, H., 1997 Jan 10, In : Chemical Physics Letters. 264, 3-4, p. 371-375 5 p.

Research output: Contribution to journalArticle

Scanning tunneling microscopy
Molecular orbitals
Benzene
scanning tunneling microscopy
molecular orbitals
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
33 Citations (Scopus)
electroless deposition
Electroless plating
Reducing Agents
Molecular orbitals
molecular orbitals
39 Citations (Scopus)
Boranes
electroless deposition
boranes
Electroless plating
Reducing Agents
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
12 Citations (Scopus)
self consistent fields
Molecular dynamics
molecular dynamics
optimization
Geometry
2 Citations (Scopus)
Lagrange Interpolation
Molecular orbitals
Wave functions
Wave Function
Molecular Dynamics Simulation
4 Citations (Scopus)
Angular momentum
contraction
angular momentum
expansion
Electrons
64 Citations (Scopus)

Activation of O2 on Cu, Ag, and Au surfaces for the epoxidation of ethylene: Dipped adcluster model study

Nakatsuji, H., Hu, Z. M., Nakai, H. & Ikeda, K., 1997 Oct 8, In : Surface Science. 387, 1-3, p. 328-341 14 p.

Research output: Contribution to journalArticle

epoxidation
Epoxidation
inorganic peroxides
Ethylene
ethylene
2 Citations (Scopus)
Fermi level
self consistent fields
communication networks
Telecommunication networks
iteration
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
117 Citations (Scopus)
methodology
scaling
perturbation
Costs
energy
31 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
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
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
166 Citations (Scopus)

An extension of ab initio molecular orbital theory to nuclear motion

Tachikawa, M., Mori, K., Nakai, H. & Iguchi, K., 1998, In : Chemical Physics Letters. 290, 4-6, p. 437-442 6 p.

Research output: Contribution to journalArticle

Molecular orbitals
molecular orbitals
Bond length
Wave functions
exponents
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
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
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
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
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
1 Citation (Scopus)

A theoretical study of the photochemical reductive elimination and thermal oxidative addition of molecular hydrogen from and to the Ir-complex

Hayashi, Y., Nakai, H., Tokita, Y. & Nakatsuji, H., 1998 Jun, In : Theoretical Chemistry Accounts. 99, 4, p. 210-214 5 p.

Research output: Contribution to journalArticle

Excited states
Hydrogen
elimination
Ground state
hydrogen
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
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
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

Bond Energy Density Analysis Combined with Informatics Technique

Nakai, H., Seino, J. & Nakamura, K., 2019 Sep 12, In : The journal of physical chemistry. A. 123, 36, p. 7777-7784 8 p.

Research output: Contribution to journalArticle

Chemical bonds
flux density
Hydrocarbons
Linear equations
chemical bonds
16 Citations (Scopus)

Catalytic performance of Ru, Os, and Rh nanoparticles for ammonia synthesis: A density functional theory analysis

Ishikawa, A., Doi, T. & Nakai, H., 2018 Jan 1, In : Journal of Catalysis. 357, p. 213-222 10 p.

Research output: Contribution to journalArticle

Ammonia
Density functional theory
ammonia
density functional theory
Nanoparticles
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
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
29 Citations (Scopus)

CO and NO adsorption on copper-containing zeolite. A theoretical ab initio study

Zhanpeisov, N. U., Nakatsuji, H., Hada, M., Nakai, H. & Anpo, M., 1996 Dec, In : Catalysis Letters. 42, 3-4, p. 173-176 4 p.

Research output: Contribution to journalArticle

Zeolites
Carbon Monoxide
Copper
Adsorption
copper
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
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
6 Citations (Scopus)
Polyenes
Electron correlations
Correlation methods
Divide and conquer
Algebra
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
17 Citations (Scopus)
Bicarbonates
regeneration
Hydroxyl Radical
Amines
Molecular dynamics
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
3 Citations (Scopus)
Tight-binding
Divide and conquer
Density Functional
Quantum Systems
Molecular Dynamics Simulation
1 Citation (Scopus)

Decomposition of effective exchange integrals of radical dimers using bond energy density analysis

Ikabata, Y. & Nakai, H., 2017, In : Chemistry Letters. 46, 6, p. 879-882 4 p.

Research output: Contribution to journalArticle

Dimers
Ion exchange
Decomposition
Chemical bonds
Density functional theory
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
12 Citations (Scopus)
metal surfaces
Density functional theory
Metals
Ions
density functional theory
5 Citations (Scopus)

Density Functional Theory Analysis of Elementary Reactions in NOx Reduction on Rh Surfaces and Rh Clusters

Deushi, F., Ishikawa, A. & Nakai, H., 2017 Jul 20, In : Journal of Physical Chemistry C. 121, 28, p. 15272-15281 10 p.

Research output: Contribution to journalArticle

Density functional theory
density functional theory
Atoms
Air pollution
Reaction rates
18 Citations (Scopus)
metal surfaces
Density functional theory
Metals
Ions
density functional theory