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Results: 26-50/98
Authors:
NAKATSUJI H
NAKAI H
IKEDA K
YAMAMOTO Y
Citation: H. Nakatsuji et al., MECHANISM OF THE PARTIAL OXIDATION OF ETHYLENE ON AN AG SURFACE - DIPPED ADCLUSTER MODEL STUDY, Surface science, 384(1-3), 1997, pp. 315-333
Authors:
MORITA H
NAKAI H
HANADA H
NAKATSUJI H
Citation: H. Morita et al., ELECTRONIC-STRUCTURES OF THE GROUND AND EXCITED-STATES OF MO(CO)(6) -SAC-CI CALCULATION AND FROZEN ORBITAL ANALYSIS, Molecular physics, 92(3), 1997, pp. 523-534
Authors:
NAKATSUJI H
HU ZM
NAKAI H
Citation: H. Nakatsuji et al., THEORETICAL-STUDIES ON THE CATALYTIC ACTIVITY OF AG SURFACE FOR THE OXIDATION OF OLEFINS, International journal of quantum chemistry, 65(5), 1997, pp. 839-855
Authors:
NAKAJIMA T
NAKATSUJI H
Citation: T. Nakajima et H. Nakatsuji, ANALYTICAL ENERGY GRADIENT OF THE GROUND, EXCITED, IONIZED AND ELECTRON-ATTACHED STATES CALCULATED BY THE SAC SAC-CI METHOD/, Chemical physics letters, 280(1-2), 1997, pp. 79-84
Authors:
NAKATSUJI H
TAKAHASHI K
HU ZM
Citation: H. Nakatsuji et al., ELECTRON-TRANSFER AND BACK-TRANSFER IN THE PARTIAL OXIDATION OF ETHYLENE ON AN AG SURFACE - DIPPED ADCLUSTER MODEL STUDY, Chemical physics letters, 277(5-6), 1997, pp. 551-557
SPIN-ORBIT EFFECT ON THE MAGNETIC SHIELDING CONSTANT - NIOBIUM HEXAHALIDES AND TITANIUM TETRAHALIDES
Authors:
NAKATSUJI H
HU ZM
NAKAJIMA T
Citation: H. Nakatsuji et al., SPIN-ORBIT EFFECT ON THE MAGNETIC SHIELDING CONSTANT - NIOBIUM HEXAHALIDES AND TITANIUM TETRAHALIDES, Chemical physics letters, 275(3-4), 1997, pp. 429-436
Authors:
HIDAKA M
FUJITA T
NAKAI H
NAKATSUJI H
Citation: M. Hidaka et al., AB-INITIO MOLECULAR-ORBITAL MODEL OF SCANNING-TUNNELING-MICROSCOPY - BENZENE AND BENZENE ADSORBED ON A AG SURFACE, Chemical physics letters, 264(3-4), 1997, pp. 371-375
Authors:
ZHANPEISOV NU
NAKATSUJI H
HADA M
Citation: Nu. Zhanpeisov et al., CLUSTER QUANTUM-CHEMICAL MINDO 3 STUDY OF THE NATURE OF HYDROXYL-GROUPS ON A CALCIUM-OXIDE SURFACE/, Journal of molecular catalysis. A, Chemical, 112(1), 1996, pp. 63-67
Authors:
ZHANPEISOV NU
NAKATSUJI H
HADA M
NAKAI H
ANPO M
Citation: Nu. Zhanpeisov et al., CO AND NO ADSORPTION ON COPPER-CONTAINING ZEOLITE - A THEORETICAL AB-INITIO STUDY, Catalysis letters, 42(3-4), 1996, pp. 173-176
Authors:
HIGASHIOJI T
HADA M
SUGIMOTO M
NAKATSUJI H
Citation: T. Higashioji et al., BASIS-SET DEPENDENCE OF MAGNETIC SHIELDING CONSTANT CALCULATED BY THEHARTREE-FOCK FINITE PERTURBATION METHOD, Chemical physics, 203(2), 1996, pp. 159-175
Authors:
HOSOYA H
YAMABE S
MOROKUMA K
OHNO K
AOYAGI M
HADA M
HASHIMOTO K
HONDA K
IWATA S
KASHIWAGI H
KOGA N
MATSUSHITA T
MATSUZAWA H
MINAMINO S
NAGASHIMA U
NAKATSUJI H
NORO T
OBARA S
OSAMURA Y
TAKANO K
TANAKA K
YABUSHITA S
YAMAMOTO S
YAMASHITA K
Citation: H. Hosoya et al., SPECIAL ISSUE - QUANTUM-CHEMISTRY LITERATURE DATABASE, SUPPLEMENT-15,BIBLIOGRAPHY OF AB-INITIO CALCULATIONS FOR 1995, Journal of molecular structure. Theochem, 387, 1996, pp. 2
Authors:
ZHENG SJ
HADA M
NAKATSUJI H
Citation: Sj. Zheng et al., TOPOLOGY OF DENSITY DIFFERENCE AND FORCE ANALYSIS .1. HOMOPOLAR BOND FORMATION, Theoretica Chimica Acta, 93(2), 1996, pp. 67-78
Authors:
MURATA Y
FUKUTANI K
NAKATSUJI H
Citation: Y. Murata et al., REPULSIVE INTERACTION OF CO-LOW ENERGY ION-SCATTERING( AND A PT SURFACE DERIVED FROM VERY), Surface science, 363(1-3), 1996, pp. 112-120
Authors:
NAKATSUJI H
YASUDA K
Citation: H. Nakatsuji et K. Yasuda, DIRECT DETERMINATION OF THE QUANTUM-MECHANICAL DENSITY-MATRIX USING THE DENSITY EQUATION, Physical review letters, 76(7), 1996, pp. 1039-1042
Authors:
NAKAI H
MORITA H
NAKATSUJI H
Citation: H. Nakai et al., FROZEN-ORBITAL ANALYSIS OF THE EXCITED-STATES OF METAL-COMPLEXES IN HIGH SYMMETRY - O-H CASE, Journal of physical chemistry, 100(39), 1996, pp. 15753-15759
Authors:
NAKATSUJI H
YOSHIMOTO M
UMEMURA Y
TAKAGI S
HADA M
Citation: H. Nakatsuji et al., THEORETICAL-STUDY OF THE CHEMISORPTION AND SURFACE-REACTION OF HCOOH ON A ZNO(10(1)OVER-BAR0) SURFACE, Journal of physical chemistry, 100(2), 1996, pp. 694-700
Authors:
NAKATSUJI H
HASEGAWA JY
HADA M
Citation: H. Nakatsuji et al., EXCITED AND IONIZED STATES OF FREE-BASE PORPHIN STUDIED BY THE SYMMETRY-ADAPTED CLUSTER-CONFIGURATION INTERACTION (SAC-CI) METHOD, The Journal of chemical physics, 104(6), 1996, pp. 2321-2329
Authors:
FUJITA T
NAKAI H
NAKATSUJI H
Citation: T. Fujita et al., AB-INITIO MOLECULAR-ORBITAL MODEL OF SCANNING-TUNNELING-MICROSCOPY, The Journal of chemical physics, 104(6), 1996, pp. 2410-2417
Authors:
NAKATSUJI H
MORITA H
NAKAI H
MURATA Y
FUKUTANI K
Citation: H. Nakatsuji et al., THEORETICAL-STUDY ON THE PHOTOSTIMULATED DESORPTION OF CO FROM A PT SURFACE, The Journal of chemical physics, 104(2), 1996, pp. 714-726
Authors:
MORITA H
NAKAI H
TOMASELLO P
NAKATSUJI H
Citation: H. Morita et al., THEORETICAL-STUDY OF THE IONIZED ELECTRONIC-STRUCTURE OF THE OCTAHEDRAL COMPLEX MOF6, Bulletin of the Chemical Society of Japan, 69(7), 1996, pp. 1893-1899
Authors:
BALLARD CC
HADA M
NAKATSUJI H
Citation: Cc. Ballard et al., THE ELECTRONIC-SPECTRA OF ETHYLENE, Bulletin of the Chemical Society of Japan, 69(7), 1996, pp. 1901-1906
Authors:
TANAKA S
SUGIMOTO M
TAKASHIMA H
HADA M
NAKATSUJI H
Citation: S. Tanaka et al., THEORETICAL-STUDY ON METAL NMR CHEMICAL-SHIFTS - ELECTRONIC MECHANISMOF THE XE CHEMICAL-SHIFT, Bulletin of the Chemical Society of Japan, 69(4), 1996, pp. 953-959
Authors:
KANEKO H
HADA M
NAKAJIMA T
NAKATSUJI H
Citation: H. Kaneko et al., SPIN-ORBIT EFFECT ON THE MAGNETIC SHIELDING CONSTANT USING THE AB-INITIO UHF METHOD - TIN TETRAHALIDES, Chemical physics letters, 261(1-2), 1996, pp. 1-6
Authors:
HADA M
KANEKO H
NAKATSUJI H
Citation: M. Hada et al., RELATIVISTIC STUDY OF NUCLEAR MAGNETIC SHIELDING CONSTANTS - TUNGSTENHEXAHALIDES AND TETRAOXIDE, Chemical physics letters, 261(1-2), 1996, pp. 7-12
Authors:
NAKATSUJI H
TOKITA Y
HASEGAWA J
HADA M
Citation: H. Nakatsuji et al., GROUND AND EXCITED-STATES OF CARBOXYHEME - A SAC SAC-CI STUDY/, Chemical physics letters, 256(1-2), 1996, pp. 220-228