AAAAAA
Results: 1-25/98
Authors:
HASEGAWA J
OZEKI Y
OHKAWA K
HADA M
NAKATSUJI H
Citation: J. Hasegawa et al., THEORETICAL-STUDY OF THE EXCITED-STATES OF CHLORIN, BACTERIOCHLORIN, PHEOPHYTIN A AND CHLOROPHYLL-A BY THE SAC SAC-CI METHOD/, JOURNAL OF PHYSICAL CHEMISTRY B, 102(7), 1998, pp. 1320-1326
Authors:
HAYASHI Y
NAKAI H
TOKITA Y
NAKATSUJI H
Citation: Y. Hayashi et al., A THEORETICAL-STUDY OF THE PHOTOCHEMICAL REDUCTIVE ELIMINATION AND THERMAL OXIDATIVE ADDITION OF MOLECULAR-HYDROGEN FROM AND TO THE IR-COMPLEX, Theoretical chemistry accounts, 99(4), 1998, pp. 210-214
Authors:
NAKAI H
MORITA H
TOMASELLO P
NAKATSUJI H
Citation: H. Nakai et al., ELECTRONIC-STRUCTURES OF MOF6 AND MOOF4 IN THE GROUND AND EXCITED-STATES - A SAC-CI AND FROZEN-ORBITAL-ANALYSIS STUDY, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(11), 1998, pp. 2033-2043
Authors:
TOKITA Y
HASEGAWA J
NAKATSUJI H
Citation: Y. Tokita et al., SAC-CI STUDY ON THE EXCITED AND IONIZED STATES OF FREE-BASE PORPHIN -RYDBERG EXCITED-STATES AND EFFECT OF POLARIZATION AND RYDBERG FUNCTIONS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(10), 1998, pp. 1843-1849
Authors:
HASEGAWA J
EHARA M
NAKATSUJI H
Citation: J. Hasegawa et al., THEORETICAL-STUDY ON THE IONIZED STATES OF ETHYLENE BY THE SAC-CI (GENERAL-R) METHOD, Chemical physics, 230(1), 1998, pp. 23-30
Authors:
EHARA M
OHTSUKA Y
NAKATSUJI H
Citation: M. Ehara et al., IONIZATION SPECTRA OF XONO2 (X = F, CL, BR, I) STUDIED BY THE SAC-CI METHOD, Chemical physics, 226(1-2), 1998, pp. 113-123
Authors:
TOMASELLO P
HASEGAWA J
NAKATSUJI H
Citation: P. Tomasello et al., THE OUTER VALENCE IONIZATION ENERGIES OF THIAZYL CYANIDE, Europhysics letters, 41(6), 1998, pp. 611-616
Authors:
TANAKA Y
HADA M
KAWACHI A
TAMAO K
NAKATSUJI H
Citation: Y. Tanaka et al., SELF-CONDENSATION REACTION OF LITHIUM (ALKOXY)SILYLENOID - A MODEL STUDY BY AB-INITIO CALCULATION, Organometallics, 17(21), 1998, pp. 4573-4577
Authors:
HU ZM
NAKAI H
NAKATSUJI H
Citation: Zm. Hu et al., OXIDATION MECHANISM OF PROPYLENE ON AN AG SURFACE - DIPPED ADCLUSTER MODEL STUDY, Surface science, 401(3), 1998, pp. 371-391
Authors:
YOSHIMOTO M
TAKAGI S
UMEMURA Y
HADA M
NAKATSUJI H
Citation: M. Yoshimoto et al., THEORETICAL-STUDY ON THE DECOMPOSITION OF HCOOH ON A ZNO(10(1)OVER-BAR0) SURFACE, Journal of catalysis, 173(1), 1998, pp. 53-63
Authors:
NAKATSUJI H
HASEGAWA J
OHKAWA K
Citation: H. Nakatsuji et al., EXCITED-STATES AND ELECTRON-TRANSFER MECHANISM IN THE PHOTOSYNTHETIC REACTION-CENTER OF RHODOPSEUDOMONAS-VIRIDIS - SAC-CI STUDY, Chemical physics letters, 296(5-6), 1998, pp. 499-504
Authors:
HONDA Y
NAKATSUJI H
Citation: Y. Honda et H. Nakatsuji, FORCE CONCEPT FOR PREDICTING THE GEOMETRIES OF MOLECULES IN AN EXTERNAL ELECTRIC-FIELD, Chemical physics letters, 293(3-4), 1998, pp. 230-238
Authors:
XU X
NAKATSUJI H
EHARA M
LU X
WANG NQ
ZHANG QE
Citation: X. Xu et al., CLUSTER MODELING OF METAL-OXIDES - THE INFLUENCE OF THE SURROUNDING POINT CHARGES ON THE EMBEDDED-CLUSTER, Chemical physics letters, 292(3), 1998, pp. 282-288
Authors:
LU X
XU X
WANG NQ
ZHANG Q
EHARA M
NAKATSUJI H
Citation: X. Lu et al., CLUSTER MODELING OF METAL-OXIDES - HOW TO CUT OUT A CLUSTER, Chemical physics letters, 291(3-4), 1998, pp. 445-452
Authors:
IMAMURA Y
MATSUI N
MORIKAWA Y
HADA M
KUBO T
NISHIJIMA M
NAKATSUJI H
Citation: Y. Imamura et al., FIRST-PRINCIPLES MOLECULAR-DYNAMICS STUDY OF CO ADSORPTION ON THE SI(001) SURFACE, Chemical physics letters, 287(1-2), 1998, pp. 131-136
Authors:
ISHIKAWA Y
NAKAJIMA T
HADA M
NAKATSUJI H
Citation: Y. Ishikawa et al., RELATIVISTIC THEORY OF THE MAGNETIC SHIELDING CONSTANT - A DIRAC-FOCKFINITE PERTURBATION STUDY, Chemical physics letters, 283(1-2), 1998, pp. 119-124
Authors:
EHARA M
NAKATSUJI H
Citation: M. Ehara et H. Nakatsuji, OUTER-VALENCE AND INNER-VALENCE IONIZATION SPECTRA OF N-2 AND CO - SAC-CI (GENERAL-R) COMPARED WITH FULL-CI SPECTRA, Chemical physics letters, 282(5-6), 1998, pp. 347-354
Authors:
TOKITA Y
NAKATSUJI H
Citation: Y. Tokita et H. Nakatsuji, GROUND AND EXCITED-STATES OF HEMOGLOBIN CO AND HORSERADISH-PEROXIDASECO - SAC SAC-CI STUDY/, JOURNAL OF PHYSICAL CHEMISTRY B, 101(16), 1997, pp. 3281-3289
Authors:
ZHANPEISOV NU
NAKATSUJI H
HADA M
YOSHIMOTO M
Citation: Nu. Zhanpeisov et al., CLUSTER QUANTUM-CHEMICAL MINDO 3 STUDY OF HCOOH INTERACTIONS WITH NONPOLAR (10(1)OVER-BAR0) SURFACE OF ZNO/, Journal of molecular catalysis. A, Chemical, 118(1), 1997, pp. 69-77
Authors:
NAKAI H
FUKADA S
NAKATSUJI H
Citation: H. Nakai et al., THEORETICAL-STUDY ON THE THERMAL AND PHOTOCHEMICAL ISOMERIZATION-REACTIONS OF DICYANOACETYLENE COMPLEX OF PLATINUM PT(PH3)(2)(C4N2), The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(6), 1997, pp. 973-980
Authors:
TOYOTA K
HASEGAWA J
NAKATSUJI H
Citation: K. Toyota et al., EXCITED-STATES OF FREE-BASE PHTHALOCYANINE STUDIED BY THE SAC-CI METHOD, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(4), 1997, pp. 446-451
Authors:
YASUDA K
NAKATSUJI H
Citation: K. Yasuda et H. Nakatsuji, DIRECT DETERMINATION OF THE QUANTUM-MECHANICAL DENSITY-MATRIX USING THE DENSITY EQUATION .2., Physical review. A, 56(4), 1997, pp. 2648-2657
Authors:
YABUSHITA S
MATSUSHITA T
NAGASHIMA U
OBARA S
TAKANO K
AOYAGI M
HONDA K
HASHIMOTO K
KOGA N
MATSUZAWA H
YAMAMOTO S
YAMABE S
HOSOYA H
MOROKUMA K
OHNO K
HADA M
IWATA S
KASHIWAGI H
MINAMINO S
NAKATSUJI H
NORO T
TANAKA K
YAMASHITA K
Citation: S. Yabushita et al., QUANTUM-CHEMISTRY LITERATURE DATABASE - SUPPLEMENT-16 - BIBLIOGRAPHY OF AB-INITIO CALCULATIONS FOR 1996, Journal of molecular structure. Theochem, 421, 1997, pp. 1
Authors:
NAKATSUJI H
Citation: H. Nakatsuji, DIPPED ADCLUSTER MODEL FOR CHEMISORPTION AND CATALYTIC REACTIONS, Progress in Surface Science, 54(1), 1997, pp. 1-68
Authors:
NAKATSUJI H
HU ZM
NAKAI H
IKEDA K
Citation: H. Nakatsuji et al., ACTIVATION OF O-2 ON CU, AG, AND AU SURFACES FOR THE EPOXIDATION OF ETHYLENE - DIPPED ADCLUSTER MODEL STUDY, Surface science, 387(1-3), 1997, pp. 328-341