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Results: 1-25/47
Authors:
Shimizu, A
Nakatsuji, H
Omura, Y
Citation: A. Shimizu et al., Quantum mechanical influence on flat-band capacitance in metal-oxide-semiconductor structures with a nanometer-thick silicon oxide film and the impact of oxide charge evaluation, JPN J A P 1, 40(2A), 2001, pp. 557-561
Authors:
Miyahara, T
Tokita, Y
Nakatsuji, H
Citation: T. Miyahara et al., SAC/SAC-CI study of the ground, excited, and ionized states of cytochromesP450CO, J PHYS CH B, 105(30), 2001, pp. 7341-7352
Authors:
Das, AK
Ehara, M
Nakatsuji, H
Citation: Ak. Das et al., Excited states of Ne isoelectronic ions: SAC-Cl study, EUR PHY J D, 13(2), 2001, pp. 195-200
Authors:
Wan, J
Fukuda, R
Hada, M
Nakatsuji, H
Citation: J. Wan et al., Quasi-relativistic study of Hg-199 nuclear magnetic shielding constants ofdimethylmercury, disilylmercury and digermylmercury, J PHYS CH A, 105(1), 2001, pp. 128-133
Authors:
Ohkawa, K
Hada, M
Nakatsuji, H
Citation: K. Ohkawa et al., Excited states of four hemes in a c-type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas viridis: SAC-CI calculations, J PORPHYR P, 5(3), 2001, pp. 256-266
Authors:
Kawanishi, Y
Lee, KS
Kimura, K
Koizumi, T
Nakatsuji, H
Kojima, K
Yamamoto, A
Numata, A
Sogou, T
Citation: Y. Kawanishi et al., Screening of ischemic heart disease with cavernous artery blood flow in erectile dysfunctional patients, INT J IMPOT, 13(2), 2001, pp. 100-103
Authors:
Yamashita, H
Nishimura, M
Bessho, H
Takada, S
Nakajima, T
Hada, M
Nakatsuji, H
Anpo, M
Citation: H. Yamashita et al., Effect of ion-exchanged alkali metal cations on the photolysis of 2-pentanone included within ZSM-5 zeolite cavities: a study of ab initio molecular orbital calculations, RES CHEM IN, 27(1-2), 2001, pp. 89-102
Authors:
Ohtsuka, Y
Ohkawa, K
Nakatsuji, H
Citation: Y. Ohtsuka et al., Electron transfer in the c-type cytochrome subunit of the photosynthetic reaction center of Rhodopseudomonas viridis: Ab initio theoretical study, J COMPUT CH, 22(5), 2001, pp. 521-527
Authors:
Fukawa, S
Hada, M
Fukuda, R
Tanaka, S
Nakatsuji, H
Citation: S. Fukawa et al., Relativistic effects and the halogen dependencies in the C-13 chemical shifts of CH4-nIn, CH4-nBrn, CCl4-nIn, and CBr4-nIn (n=0-4), J COMPUT CH, 22(5), 2001, pp. 528-536
Authors:
Ito, H
Nakatsuji, H
Citation: H. Ito et H. Nakatsuji, Roles of proteins in the electron transfer in the photosynthetic reaction center of Rhodopseudomonas viridis: Bacteriopheophytin to ubiquinone, J COMPUT CH, 22(3), 2001, pp. 265-272
Authors:
Hada, M
Wan, J
Fukuda, R
Nakatsuji, H
Citation: M. Hada et al., Quasirelativistic study of Te-125 nuclear magnetic shielding constants andchemical shifts, J COMPUT CH, 22(13), 2001, pp. 1502-1508
Authors:
Nakatsuji, H
Citation: H. Nakatsuji, Structure of the exact wave function. III. Exponential ansatz, J CHEM PHYS, 115(6), 2001, pp. 2465-2475
Authors:
Nakatsuji, H
Davidson, ER
Citation: H. Nakatsuji et Er. Davidson, Structure of the exact wave function. II. Iterative configuration interaction method, J CHEM PHYS, 115(5), 2001, pp. 2000-2006
Authors:
Ehara, M
Ishida, M
Nakatsuji, H
Citation: M. Ehara et al., Theoretical study on the outer- and inner-valence ionization spectra of H2O, H2S and H2Se using the SAC-Cl general-R method, J CHEM PHYS, 114(20), 2001, pp. 8990-8999
Authors:
Wan, J
Hada, M
Ehara, M
Nakatsuji, H
Citation: J. Wan et al., Electronic excitation spectrum of thiophene studied by symmetry-adapted cluster configuration interaction method, J CHEM PHYS, 114(2), 2001, pp. 842-850
Authors:
Nakata, M
Nakatsuji, H
Ehara, M
Fukuda, M
Nakata, K
Fujisawa, K
Citation: M. Nakata et al., Variational calculations of fermion second-order reduced density matrices by semidefinite programming algorithm, J CHEM PHYS, 114(19), 2001, pp. 8282-8292
Authors:
Wan, J
Hada, M
Ehara, M
Nakatsuji, H
Citation: J. Wan et al., Electronic excitation and ionization spectra of azabenzenes: Pyridine revisited by the symmetry-adapted cluster configuration interaction method, J CHEM PHYS, 114(12), 2001, pp. 5117-5123
Authors:
Ishida, M
Toyota, K
Ehara, M
Nakatsuji, H
Citation: M. Ishida et al., Analytical energy gradients of the excited, ionized and electron-attached states calculated by the SAC-CI general-R method, CHEM P LETT, 347(4-6), 2001, pp. 493-498
Authors:
Nakatsuji, H
Omura, Y
Citation: H. Nakatsuji et Y. Omura, An improved theory for direct-tunneling current characterization in a metal-oxide-semiconductor system with nanometer-thick silicon dioxide film, JPN J A P 1, 39(2A), 2000, pp. 424-431
Authors:
Nakatsuji, H
Shimizu, A
Omura, Y
Citation: H. Nakatsuji et al., Semi-empirical and practical model for low-electric field direct tunnelingcurrent estimation in nanometer-thick SiO2 films, SUPERLATT M, 28(5-6), 2000, pp. 425-428
Authors:
Nakatsuji, H
Citation: H. Nakatsuji, Structure of the exact wave function, J CHEM PHYS, 113(8), 2000, pp. 2949-2956
Authors:
Wan, J
Meller, J
Hada, M
Ehara, M
Nakatsuji, H
Citation: J. Wan et al., Electronic excitation spectra of furan and pyrrole: Revisited by the symmetry adapted cluster-configuration interaction method, J CHEM PHYS, 113(18), 2000, pp. 7853-7866
Authors:
Wan, J
Ehara, M
Hada, M
Nakatsuji, H
Citation: J. Wan et al., Electronic excitation and ionization spectra of cyclopentadiene: Revisit by the symmetry-adapted cluster-configuration interaction method, J CHEM PHYS, 113(13), 2000, pp. 5245-5252
Authors:
Nakata, M
Ehara, M
Yasuda, K
Nakatsuji, H
Citation: M. Nakata et al., Direct determination of second-order density matrix using density equation: Open-shell system and excited state, J CHEM PHYS, 112(20), 2000, pp. 8772-8778
Authors:
Nakatsuji, H
Hu, ZM
Citation: H. Nakatsuji et Zm. Hu, Mechanism of methanol synthesis on Cu(100) and Zn/Cu(100) surfaces: Comparative dipped adcluster model study, INT J QUANT, 77(1), 2000, pp. 341-349