Y. Osamura

发表

A New Dimension to Quantum Chemistry: Analytic Derivative Methods in AB Initio Molecular Electronic Structure Theory

Y. Yamaguchi, Y. Osamura, Yoshihiro Osamura, 1994 .

Isotope effect of hydrogen and lithium hydride molecules. Application of the dynamic extended molecular orbital method and energy component analysis

Y. Osamura, M. Tachikawa, 2000 .

Regular article Isotope eÄect of hydrogen and lithium hydride molecules. Application of the dynamic extended molecular orbital method and energy component analysis

Y. Osamura, M. Tachikawa, 2000 .

Analytic expression of the second derivatives of electronic energy for full configuration interaction wave functions

Y. Osamura, 1989 .

Analytic energy third derivatives for paired‐excited multiconfiguration self‐consistent‐field wave functions

H. Schaefer, Y. Yamaguchi, M. Duran, 1989 .

Analytical energy third derivatives for two-configuration self-consistent-field wavefunctions

H. Schaefer, Y. Yamaguchi, M. Duran, 1988 .

Correspondence between higher order energy derivative formalisms for restricted Hartree-Fock and correlated wavefunctions

H. Schaefer, Y. Yamaguchi, Y. Osamura, 1987 .

Generalization of analytic energy derivatives for configuration interaction wave functions

H. Schaefer, Y. Yamaguchi, Y. Osamura, 1987 .

Second-order coupled perturbed hartree—fock equations for closed-shell and open-shell self-consistent-field wavefunctions

H. Schaefer, Y. Yamaguchi, Y. Osamura, 1986 .

Analytic energy second derivatives for general MCSCF wave functions

H. Schaefer, M. Hoffmann, Y. Yamaguchi, 1984 .

Generalization of analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces, including a solution to the coupled perturbed Hartree–Fock equations for multiconfiguration SCF molecular wave functions

H. Schaefer, Y. Yamaguchi, Y. Osamura, 1982 .

Analytic configuration interaction (CI) gradient techniques for potential energy hypersurfaces. A method for open-shell molecular wave functions

H. Schaefer, Y. Yamaguchi, Y. Osamura, 1981 .

Ab initio calculation of the transition state for the Cope rearrangement

E. Davidson, K. Morokuma, Y. Osamura, 1984 .

Detection of C6H– toward the Low-Mass Protostar IRAS 04368+2557 in L1527

N. Sakai, Y. Osamura, S. Yamamoto, 2007 .

Vinylidene: a very shallow minimum on the C2H2 potential energy surface

H. Schaefer, W. Miller, S. Gray, 1981 .

First infrared spectroscopic characterization of digermyl (Ge2H5) and d5-digermyl (Ge2D5) radicals in low temperature germane matrices

R. Kaiser, Y. Osamura, W. Carrier, 2006 .

Internal rotation barrier and transition state for glyoxal

H. Schaefer, Y. Osamura, 1981 .

A unimolecular reaction ABC→A+B+C involving three product molecules and a single transition state. Photodissociation of glyoxal: HCOHCO→H2+CO+CO

W. A. Lester, H. Schaefer, M. Dupuis, 1981 .

Formation of Nitrogen and Hydrogen-bearing Molecules in Solid Ammonia and Implications for Solar System and Interstellar Ices

D. Jewitt, R. Kaiser, Y. Osamura, 2008 .

Laboratory Investigations on the Infrared Absorptions of Germanium-bearing Molecules—Directing the Identification of Organo-Germanium Molecules in the Atmospheres of Jupiter and Saturn

R. Kaiser, Y. Osamura, W. Carrier, 2007 .

ISOTOPE EFFECT OF HYDRATED CLUSTERS OF HYDROGEN CHLORIDE, HCL(H2O)N AND DCL(H2O)N (N = 0-4) : APPLICATION OF DYNAMIC EXTENDED MOLECULAR ORBITAL METHOD

Y. Osamura, M. Tachikawa, K. Mori, 1999 .

Infrared spectroscopic studies of hydrogenated silicon clusters Guiding the search for Si2Hx species in the Circumstellar Envelope of IRC+10216

R. Kaiser, Y. Osamura, 2005 .

Laboratory Investigations on the Infrared Absorptions of Germanium-bearing Molecules—Directing the Identification of Organo-Germanium Molecules in the Atmospheres of Jupiter and Saturn

R. Kaiser, Y. Osamura, W. Carrier, 2007 .

A Combined Experimental and Theoretical Study on the Formation of the Amino Acid Glycine (NH2CH2COOH) and Its Isomer (CH3NHCOOH) in Extraterrestrial Ices

N. Mason, R. Kaiser, Y. Osamura, 2005 .

Detection of C6H– toward the Low-Mass Protostar IRAS 04368+2557 in L1527

N. Sakai, Y. Osamura, S. Yamamoto, 2007, 0801.4441.

Production Pathways of CCS and CCCS Inferred from Their 13C Isotopic Species

N. Sakai, Y. Osamura, S. Yamamoto, 2007 .

On the possible interconversion between pairs of deuterated isotopomers of methanol, its ion, and its protonated ion in star-forming regions

E. Herbst, Y. Osamura, H. Roberts, 2004 .

The Gas-Phase Deuterium Fractionation of Formaldehyde

E. Herbst, Y. Osamura, H. Roberts, 2005 .

A Combined Experimental and Computational Investigation on the Synthesis of Acetaldehyde [CH3CHO(X 1A')] in Interstellar Ices

R. Kaiser, Y. Osamura, C. Bennett, 2005 .

Chiral glycine formation on cold interstellar grains by quantum tunneling hydrogen-deuterium substitution reactions

Y. Osamura, A. Kouchi, N. Watanabe, 2015 .

Infrared spectroscopic detection of the methylgermyl (H2GeCH3) radical and its perdeuterated counterpart in low temperature matrices

R. Kaiser, Y. Osamura, W. Carrier, 2010 .

First infrared spectroscopic characterization of the disilyl (Si2H5) and d5-disilyl (Si2D5) radicals in low temperature silane matrices

R. Kaiser, Y. Osamura, C. Bennett, 2004 .

Infrared spectroscopic detection of the disilenyl (Si2H3) and d3-disilenyl (Si2D3) radicals in silane and d4-silane matrices

R. Kaiser, Y. Osamura, C. Bennett, 2004 .

Infrared spectroscopic identification of digermene, Ge2H4(X1Ag), and of the digermenyl radical, Ge2H3(X2A″), together with their deuterated counterparts in low temperature germane matrices

R. Kaiser, Y. Osamura, W. Carrier, 2006 .

Intermolecular interaction in the formaldehyde-dimethyl ether and formaldehyde-dimethyl sulfide complexes investigated by Fourier transform microwave spectroscopy and ab initio calculations.

Y. Osamura, Yoshio Tatamitani, E. Hirota, 2015, The journal of physical chemistry. A.

NCCN and NCCCCN Formation in Titan's Atmosphere: 1. Competing Reactions of Precursor HCCN (3A‘ ‘) with H (2S) and CH3 (2A‘)

Y. Osamura, S. Petrie, 2004 .

Ab initio study of structure and stability of beryllium compounds

S. Iwata, Y. Osamura, K. Hashimoto, 1987 .

Formation of Nitriles in the Interstellar Medium via Reactions of Cyano Radicals, CN(X 2Σ+), with Unsaturated Hydrocarbons

R. Kaiser, Y. Osamura, O. Asvany, 2000 .

Astrochemistry - From Laboratory Studies to Astronomical Observations

P. Bernath, R. Kaiser, A. Mebel, 2006 .

Structure and stability of oxyallyl. An MCSCF study

K. Morokuma, Y. Osamura, W. T. Borden, 1984 .

Strain-induced regioselectivities in reactions of benzyne possessing a fused four-membered ring.

Takashi Matsumoto, Kazuhiko Sato, Y. Osamura, 2003, Organic letters.

Toward the spectroscopic identification of vinylidene, H2CC

H. Schaefer, Y. Osamura, 1981 .

Vibrational spectroscopic studies of the structure of species derived from the chemisorption of bisulfate anion on a Pt(111) single-crystal electrode

Y. Osamura, Masatoki Ito, Y. Shingaya, 1994 .

MO Calculation of Some Aromatic Radicals. Geometry and Spin Density of Benzyl Radical

Y. Osamura, K. Nishimoto, T. Amano, 1980 .

Theoretical study on the migratory aptitude in pinacol rearrangement

Kensuke Nakamura, Y. Osamura, 1990 .

Orbital exponent optimization with the analytical gradient method for molecular self‐consistent‐field wave functions

Y. Osamura, K. Hashimoto, 1991 .

Analytical energy gradients with respect to orbital exponents for molecular SCF wavefunctions

Y. Osamura, K. Hashimoto, 1989 .

C-13 NMR Chemical Shifts and Charge Densities of Substituted Thiophenes—The Effect of Vacant dπ Orbitals

Y. Osamura, K. Nishimoto, Osamu Sayanagi, 1976 .

An MO study of the reaction mechanism of photoisomerization from isoxazole via azirine intermediate to oxazole.

Y. Osamura, K. Nishimoto, T. Matsushita, 1981 .

A theoretical study on the photoisomerization of thiophene

Y. Osamura, K. Nishimoto, T. Matsushita, 1983 .

MO Study on the photochemical isomerization of isoxazole

Y. Osamura, K. Nishimoto, T. Matsushita, 1980 .

Unexpected outcome of NbCl5-promoted Sakurai reaction: Mechanistic implications relevant to C4H7+ species

Y. Osamura, Keisuke Suzuki, H. Maeta, 1995 .

Dual one-centre frontier-orbital interactions in [2 + 2] cycloadditions of ketenes

Y. Osamura, S. Yamabe, T. Minato, 1993 .

Theoretical study of the reaction mechanism and migratory aptitude of the pinacol rearrangement

Kensuke Nakamura, Y. Osamura, 1993 .

An MO study of organic sulfur compounds. Comparison with the corresponding oxygen compounds.

Y. Osamura, N. Misawa, K. Nishimoto, 1979 .

MO Study of the photochemical behavior of the imine bond

Y. Osamura, S. Yamabe, K. Nishimoto, 1980 .

An MO study of methylenimine in the lowest excited state. Comparison with CH2CH2, NHNH and CH2O

K. Kitaura, Y. Osamura, S. Yamabe, 1979 .

Second-order Jahn-Teller effect of cyclobutadiene in low-lying states. An MCSCF study

Kensuke Nakamura, S. Iwata, Y. Osamura, 1989 .

A theoretical study of the potential energy surface of butadiene in the excited states

Y. Osamura, M. Aoyagi, 1989 .

A molecular orbital study of the mechanism of chlorination reaction of benzene catalyzed by Lewis acid

Y. Osamura, Yuka Kobayashi, R. Okazaki, 1999 .

Electronic spectra and molecular structure of biphenyl and para-substituted biphenyls in a supersonic jet

K. Fuke, Y. Osamura, K. Kaya, 1988 .

A theoretical study on the photodissociation of C3O2

Y. Osamura, S. Yamabe, K. Nishimoto, 1979 .

Calculations on the Formation Rates and Mechanisms for CnH Anions in Interstellar and Circumstellar Media

E. Herbst, Y. Osamura, 2008 .

Laboratory Studies on the Irradiation of Methane in Interstellar, Cometary, and Solar System Ices

R. Kaiser, Y. Osamura, C. Bennett, 2006 .

Analytic force constants for post‐Hartree–Fock wave functions: The simplest case

H. Schaefer, Y. Yamaguchi, G. Fitzgerald, 1983 .

Calculation of the potential energy curves for the low-lying doublet and quartet states of the CN radical

Hiroki Nakamura, K. Takatsuka, Y. Osamura, 1985 .

An MCSCF study of the low‐lying states of trans‐butadiene

Mutsumi Aoyagi, Suehiro Iwata, S. Iwata, 1985 .

The molecular structure of the lowest triplet state of benzene: Quinoid or anti-quinoid?

Y. Osamura, 1988 .

Size-Dependent Hydrogen Bonds of Cluster Ions between Phenol Cation Radicals and Water Molecules: A Molecular Orbital Study

Suyong Re, Y. Osamura, 1998 .

NEAR DEGENERATE REARRANGEMENT BETWEEN THE RADICAL CATIONS OF FORMALDEHYDE AND HYDROXYMETHYLENE

Y. Osamura, 1981 .

COMPLETE THEORETICAL STRUCTURES FOR THE CLASSICAL AND NONCLASSICAL FORMS OF THE 2-NORBORNYL CATION AND FOR EDGE-PROTONATED NORTRICYCLENE

H. Schaefer, Y. Osamura, J. D. Goddard, 1982 .

Infrared spectroscopic detection of the methylsilyl (CH3SiH2, X2A′) and the silylmethyl (CH2SiH3, X2A′) radicals and their partially deuterated counterparts in low temperature matrices

R. Kaiser, Y. Osamura, C. Bennett, 2005 .

Infrared spectroscopic identification of the methylsilylidyne (SiCH3, X2A ) and the silenyl (H2CSiH, X2A') radicals in methane-silane matrices

R. Kaiser, Y. Osamura, C. Bennett, 2005 .

Analytic energy third derivatives for open-shell self-consistent-field wavefunctions

H. Schaefer, Y. Yamaguchi, Y. Osamura, 1986 .

Analytic energy second derivatives for general correlated wavefunctions, including a solution of the first-order coupled-perturbed configuration-interaction equations

H. Schaefer, M. Hoffmann, Y. Yamaguchi, 1983 .

GAS-GRAIN MODELING OF ISOCYANIC ACID (HNCO), CYANIC ACID (HOCN), FULMINIC ACID (HCNO), AND ISOFULMINIC ACID (HONC) IN ASSORTED INTERSTELLAR ENVIRONMENTS

È. Roueff, E. Herbst, Y. Osamura, 2010 .

A Crossed Beam and ab Initio Investigation of the Reaction of Hydrogen Sulfide, H2S(X1A1), with Dicarbon Molecules, C2(X1Σg+)

R. Kaiser, Y. Osamura, M. Yamada, 2002 .

A comprehensive investigation on the formation of organo-sulfur molecules in dark clouds via neutral-neutral reactions

R. Kaiser, Y. Osamura, M. Yamada, 2002 .

Molecular structure of the linear C3H radical: Microwave spectrum of the 13C substituted species

Y. Osamura, S. Saito, S. Yamamoto, 1996 .

Ion-Molecule Reactions Producing HC3NH+ in Interstellar Space: Forbiddenness of the Reaction between Cyclic C3H3+ and the N Atom

Kaori Fukuzawa, Y. Osamura, Nozomi Takagi, 1999 .

Laboratory Studies on the Formation of Three C2H4O Isomers—Acetaldehyde (CH3CHO), Ethylene Oxide (c-C2H4O), and Vinyl Alcohol (CH2CHOH)—in Interstellar and Cometary Ices

R. Kaiser, Y. Osamura, C. Bennett, 2005 .

A THEORETICAL STUDY ON THE PHOTOCHEMICAL REACTION OF CARBON SUBOXIDE WITH ETHYLENE

K. Fukui, Y. Osamura, S. Yamabe, 1980 .

A theoretical study of the photodissociation of acetylene in its lowest excited singlet state

S. Iwata, Y. Osamura, Fujiko Mitsuhashi, 1989 .

NCCN and NCCCCN formation in titan's atmosphere: 2. HNC as a viable precursor

Y. Osamura, S. Petrie, 2004 .

Crossed beam reaction of the cyano radical, CN(X 2Σ+), with methylacetylene, CH3CCH (X 1A1): Observation of cyanopropyne, CH3CCCN (X 1A1), and cyanoallene, H2CCCHCN (X 1A′)

Nadia Balucani, Ralf I. Kaiser, Yuan-Pern Lee, 1999 .

Unified theoretical treatment of analytic first and second energy derivatives in open-shell Hartree—Fock theory

H. Schaefer, M. Vincent, Y. Yamaguchi, 1982 .

Ab Initio Molecular Orbital Study of the Benzene–Chlorine Complex

H. Matsuzawa, Y. Osamura, 1997 .

An MO study on the structure and the stability of the CH5+(CH4)n cluster (n = 0, 1, 2, and 3)

Y. Osamura, S. Yamabe, T. Minato, 1980 .

Molecular orbital study of ion-molecule reactions producing hydrocarbons in interstellar space

S. Iwata, Y. Osamura, Y. Sonoda, 1993 .

Molecular Orbital Study of Neutral-Neutral Reactions concerning HC3N Formation in Interstellar Space

Kaori Fukuzawa, Y. Osamura, 1997 .

Laboratory Studies on the Infrared Absorptions of Hydrogenated Carbon-Silicon Clusters: Directing the Identification of Organometallic SiCHx Species toward IRC +10216

R. Kaiser, Y. Osamura, 2005 .

Energy-COmpOnent analysis alOng ZerO Virial path

H. Tokiwa, Y. Osamura, H. Ichikawa, 1994 .

A Molecular Orbital Study of the HC3NH++ e- Dissociative Recombination and Its Role in the Production of Cyanoacetylene Isomers in Interstellar Clouds

Kaori Fukuzawa, E. Herbst, Y. Osamura, 1999 .

Structures and stability of hydrated clusters of hydrogen chloride, HCl(H2O)n, n=1–5

Youhei Suzuki, Henry F. Schaefer, Suyong Re, 1998 .

Are Neutral-Neutral Reactions Effective for the Carbon-Chain Growth of Cyanopolyynes and Polyacetylenes in Interstellar Space?

Kaori Fukuzawa, Y. Osamura, H. Schaefer III, 1998 .

Analytic energy second derivatives for two-configuration self-consistent-field wave functions. Application to twisted ethylene and to the trimethylene diradical

H. Schaefer, Y. Yamaguchi, Y. Osamura, 1983 .

MO study of the possibility of a concerted mechanism in the pinacol rearrangement

Kensuke Nakamura, Y. Osamura, 1990 .

Hydrogen isotopic substitution of solid methylamine through atomic surface reactions at low temperatures: A potential contribution to the D/H ratio of methylamine in molecular clouds

Y. Osamura, A. Kouchi, N. Watanabe, 2014 .

Analytic second derivative techniques for self-consistent-field wave functions. A new approach to the solution of the coupled perturbed hartree-fock equations

Henry F. Schaefer, Mark A. Vincent, H. Schaefer, 1983 .

Coexistence of Neutral and Ion-Pair Clusters of Hydrated Sulfuric Acid H2SO4(H2O)n (n = 1−5)A Molecular Orbital Study

Keiji Morokuma, Suyong Re, K. Morokuma, 1999 .

Crossed beam reaction of cyano radicals with hydrocarbon molecules. III. Chemical dynamics of vinylcyanide (C2H3CN;X 1A′) formation from reaction of CN(X 2Σ+) with ethylene, C2H4(X 1Ag)

Nadia Balucani, Yuan-Pern Lee, R. Kaiser, 2000 .

An AB initio SCF MO CI study of the n → π* transition of methylenimine

K. Kitaura, Y. Osamura, K. Nishimoto, 1978 .

Simultaneous optimization of exponents, centers of Gaussian-type basis functions, and geometry with full-configuration interaction wave function: Application to the ground and excited states of hydrogen molecule

Masanori Tachikawa, Y. Osamura, M. Tachikawa, 2000 .

Concerning analytical derivatives of kinetic and potential energies in the Hartree–Fock theory

H. Tokiwa, Y. Osamura, H. Ichikawa, 1992 .

An MO study of fragmentation mechanism of ethane and propane radical cations

Y. Osamura, T. Takeuchi, K. Nishimoto, 1988 .

Effect of conformation of the substrate on enzymatic eecarboxylation of α-Arylmalonic Acid

H. Ohta, Y. Osamura, K. Miyamoto, 1994 .

Effect of conformation of the substrate on enzymatic decarboxylation of alpha-arylmalonic acid.

H. Ohta, Y. Osamura, K. Miyamoto, 1994, Bioorganic & Medicinal Chemistry.

Quantum chemistry literature data base — Bibliography of ab initio calculations for 1981

H. Hosoya, K. Morokuma, S. Iwata, 1982 .

First detection of the silylgermylene (H3SiGeH) and D4-silylgermylene (D3SiGeD) molecules in low temperature silane–germane ices

R. Kaiser, Y. Osamura, A. Chang, 2012 .