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

Journal of alloys and compounds, 2011-09, Vol.509, p.S612-S615

2011

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Energy density analysis with Kohn–Sham orbitals

Chemical physics letters, 2002-09, Vol.363 (1), p.73-79

Nakai, Hiromi

2002

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Nature of the change in the rotational barrier of the methyl group due to S 0→S 1 excitation

Chemical physics letters, 1999-07, Vol.307 (3), p.272-276

1999

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IR and Raman spectral and X-ray structural studies of polymorphic forms of sulfamethoxazole

Vibrational spectroscopy, 2001-05, Vol.25 (2), p.197-204

2001

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Non-Fermi liquid behavior in the magnetotransport of quasi two-dimensional heavy Fermion compounds CeMIn5

The Journal of physics and chemistry of solids, 2008-12, Vol.69 (12), p.3261-3264

2008

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

Chemical physics letters, 2006-03, Vol.420 (1), p.250-255

2006

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Palladium-catalyzed intramolecular α-arylation of aliphatic ketone, formyl, and nitro groups

Tetrahedron, 2004-12, Vol.60 (51), p.11783-11803

2004

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The crystal structure of the complex of non-peptidic inhibitor of human neutrophil elastase ONO-6818 and porcine pancreatic elastase

Bioorganic & medicinal chemistry, 2001-03, Vol.9 (3), p.647-651

2001

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Time-dependent density functional theory (TDDFT) calculations for core-excited states: Assessment of an exchange functional combining the Becke88 and van Leeuwen–Baerends-type functionals

Chemical physics letters, 2006-02, Vol.419 (1), p.297-303

2006

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Discovery of a new class of potent, selective, and orally active prostaglandin D 2 receptor antagonists

Bioorganic & medicinal chemistry, 2004-10, Vol.12 (20), p.5361-5378

2004

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An extension of ab initio molecular orbital theory to nuclear motion

Chemical physics letters, 1998-07, Vol.290 (4), p.437-442

1998

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Development of a highly selective EP2-receptor agonist. Part 2: identification of 16-Hydroxy-17,17-trimethylene 9β-chloro PGF derivatives

Bioorganic & medicinal chemistry, 2002-04, Vol.10 (4), p.1107-1114

2002

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Molecular orbital study on the reaction process of dimethylamine borane as a reductant for electroless deposition

Journal of electroanalytical chemistry (1992), 2003-11, Vol.559, p.131-136

2003

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

Chemical physics letters, 2006-04, Vol.421 (1), p.72-76

2006

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Energy density analysis of embedded cluster models for an MgO crystal

Chemical physics letters, 2005-07, Vol.410 (1), p.64-69

2005

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Intramolecular cyclization using palladium-catalyzed arylation toward formyl and nitro groups

Tetrahedron letters, 1999-03, Vol.40 (12), p.2355-2358

1999

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

Chemical physics letters, 2002-11, Vol.365 (3), p.203-210

2002

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Enantiomer separation of amino compounds by a novel chiral stationary phase derived from crown ether

Journal of Chromatography A, 1998-05, Vol.805 (1), p.85-92

1998

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Energy density analysis of internal methyl rotations in halogenated toluenes

Chemical physics letters, 2003-01, Vol.368 (5), p.673-679

2003

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

Chemical physics letters, 1997-01, Vol.264 (3), p.371-375

1997

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Novel matrix metalloproteinase inhibitors: Generation of lead compounds by the in silico fragment-based approach

Bioorganic & medicinal chemistry, 2005-07, Vol.13 (14), p.4527-4543

2005

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

Chemical physics letters, 2004-04, Vol.388 (1), p.50-54

2004

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Separation of enantiomers and isomers of amino compounds by capillary electrophoresis and high-performance liquid chromatography utilizing crown ethers

Journal of Chromatography A, 1997-01, Vol.757 (1), p.225-235

1997

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Molecular orbital study on the reaction mechanisms of electroless deposition processes

Electrochimica acta, 2001-09, Vol.47 (1), p.47-53

2001

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Reactions of protonated water clusters H +(H 2O) n ( n=1–6) with dimethylsulfoxide in a guided ion beam apparatus

Chemical physics letters, 2003-08, Vol.377 (1), p.69-73

2003

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

Energy density analysis with Kohn–Sham orbitals

Nature of the change in the rotational barrier of the methyl group due to S 0→S 1 excitation

IR and Raman spectral and X-ray structural studies of polymorphic forms of sulfamethoxazole

Non-Fermi liquid behavior in the magnetotransport of quasi two-dimensional heavy Fermion compounds CeMIn5

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

Palladium-catalyzed intramolecular α-arylation of aliphatic ketone, formyl, and nitro groups

The crystal structure of the complex of non-peptidic inhibitor of human neutrophil elastase ONO-6818 and porcine pancreatic elastase

Time-dependent density functional theory (TDDFT) calculations for core-excited states: Assessment of an exchange functional combining the Becke88 and van Leeuwen–Baerends-type functionals

Discovery of a new class of potent, selective, and orally active prostaglandin D 2 receptor antagonists

An extension of ab initio molecular orbital theory to nuclear motion

Development of a highly selective EP2-receptor agonist. Part 2: identification of 16-Hydroxy-17,17-trimethylene 9β-chloro PGF derivatives

Molecular orbital study on the reaction process of dimethylamine borane as a reductant for electroless deposition

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

Energy density analysis of embedded cluster models for an MgO crystal

Intramolecular cyclization using palladium-catalyzed arylation toward formyl and nitro groups

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

Enantiomer separation of amino compounds by a novel chiral stationary phase derived from crown ether

Energy density analysis of internal methyl rotations in halogenated toluenes

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

Novel matrix metalloproteinase inhibitors: Generation of lead compounds by the in silico fragment-based approach

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

Separation of enantiomers and isomers of amino compounds by capillary electrophoresis and high-performance liquid chromatography utilizing crown ethers

Molecular orbital study on the reaction mechanisms of electroless deposition processes

Reactions of protonated water clusters H +(H 2O) n ( n=1–6) with dimethylsulfoxide in a guided ion beam apparatus

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