S. Obara

发表

General recurrence formulas for molecular integrals over Cartesian Gaussian functions

Shigeru Obara, A. Saika, S. Obara, 1988 .

Energy gradient with the effective core potential approximation in the ab initio mo method and its application to the structure of Pt(H)2(PH3)2

K. Morokuma, K. Kitaura, S. Obara, 1981 .

Ab initio molecular orbital calculation of fe‐porphine with a double zeta basis set

S. Obara, H. Kashiwagi, 1981 .

Ab initio molecular orbital calculations of the cobalt porphine complex. I. LCAO SCF MO calculation of low-spin, high-spin, and π-ionized states of Co-porphine

T. Takada, E. Miyoshi, S. Obara, 1978 .

Theoretical studies on low‐lying electronic states of the CCl+, SiCl+, and GeCl+ ions

K. Morokuma, M. Tsuji, S. Obara, 1983 .

Theoretical study of excitation energies of some CoF6n− complexes

T. Takada, E. Miyoshi, S. Obara, 1981 .

Molecular Integrals in the Equation of a Correlated Electronic Wave Function Including Interparticle Distances

K. Hirao, S. Obara, 1993 .

A comparative study ofab-initio effective core potential and all-electron calculations for molecular structures and transition states

K. Morokuma, K. Kitaura, S. Obara, 1981 .

Origin of the additive relationship for 13C NMR chemical shifts of alkanes as studied by ab initio GIAO calculations

S. Obara, M. Honda, F. Imashiro, 1993 .

Electronic states of dioxygen heme complex revealed from ab initio LCAO-SCF-MO calculations.

T. Nozawa, S. Obara, M. Hatano, 1983 .

Role of agostic interaction in .beta.-elimination of palladium and nickel complexes. An ab initio MO study

K. Morokuma, K. Kitaura, N. Koga, 1985 .

Reaction mechanisms of oxidative addition hydrogen + diphosphineplatinum(0) .fwdarw. dihydridodiphosphineplatinum(II) and reductive elimination hydridomethyldiphosphineplatinum(II) .fwdarw. methane + diphosphineplatinum(0). Ab initio MO study

K. Morokuma, K. Kitaura, S. Obara, 1984 .

Intramolecular CH...M interaction: ab initio MO study of the structure of Ti(CH3)(PH3)2(X)2Y

K. Morokuma, N. Koga, S. Obara, 1984 .

Intramolecular CH...M interaction: theoretical study of the structure of the six-coordinate ethyldiphosphinetitanium complex EtTi(PH3)2X2Y

K. Morokuma, N. Koga, S. Obara, 1984 .

Transition state of oxidative addition reaction: Pt(PH3)2 + H2 .fwdarw. Pt(H)2(PH3)2

K. Morokuma, K. Kitaura, S. Obara, 1981 .

Theoretical study of degree of covalency in some CoF6(n-) complexes (n = 4, 3, and 2)

T. Takada, E. Miyoshi, S. Obara, 1983 .

Potential Energy Surfaces of Chemical Reactions

K. Morokuma, K. Kitaura, S. Obara, 1983 .

Chemical Calculation on Japanese Supercomputers

Umpei Nagashima, Nobuaki Koga, K. Morokuma, 1990 .

Efficient recursive computation of molecular integrals over Cartesian Gaussian functions

Shigeru Obara, A. Saika, S. Obara, 1986 .

A novel parallel algorithm for large‐scale Fock matrix construction with small locally distributed memory architectures: RT parallel algorithm

Umpei Nagashima, Nobuaki Miyakawa, Kazutoshi Tanabe, 2002, J. Comput. Chem..

Efficient and stable method of searching for optimum structures of molecules containing cyclic parts

H. Nakano, S. Obara, T. Nakajima, 1991 .

Ab initio MO studies of electronic states and Mössbauer spectra of high-, intermediate-, and low-spin Fe(II)-porphyrin complexes

Shigeru Obara, Hiroshi Kashiwagi, S. Obara, 1982 .

Configuration-Interaction study of lower excited states of O2: Valence and rydberg characters of the two lowest 3Σu− states

Kiyoshi Tanaka, S. Obara, H. Tatewaki, 1979 .

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

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

Convergence property of multireference many-body perturbation theory analyzed by the use of a norm of effective Hamiltonian

H. Nakano, S. Obara, 1993 .

Eric: A Special-Purpose Processor for ERI Calculations in Quantum Chemistry Applications

Yuichi Inadomi, Kazuaki Murakami, 本田宏明, 2002 .