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Results: 76-100/2451
Authors:
MATSUOKA O
Citation: O. Matsuoka, SIMPLE DERIVATIONS OF TALMI COEFFICIENTS FOR SOLID SPHERICAL GAUSSIAN-TYPE FUNCTIONS, Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 35-39
Authors:
HONJOU N
MIYOSHI E
Citation: N. Honjou et E. Miyoshi, AN AB-INITIO STUDY ON THE ELECTRONIC-STRUCTURE OF THE 3(2)SIGMA(-2(+)()(U), 3(2)SIGMA(+)(G) AND 4(2)SIGMA(+)(G) STATES OF N), Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 41-49
Authors:
SEKIYA M
NORO T
KOGA T
MATSUYAMA H
Citation: M. Sekiya et al., CONTRACTED POLARIZATION FUNCTIONS FOR THE ATOMS MAGNESIUM THROUGH ARGON, Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 51-60
Authors:
GHOSH TK
TANAKA K
MOCHIZUKI Y
Citation: Tk. Ghosh et al., THEORETICAL-STUDY OF THE SPECTROSCOPIC CONSTANTS OF LOW-LYING STATES OF GA-2, Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 61-71
Authors:
MIYOSHI E
SAKAI Y
TANAKA K
MASAMURA M
Citation: E. Miyoshi et al., RELATIVISTIC DSP-MODEL CORE POTENTIALS FOR MAIN-GROUP ELEMENTS IN THE4TH, 5TH AND 6TH ROW AND THEIR APPLICATIONS, Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 73-79
Authors:
MIYOSHI E
MIYAKE Y
KATSUKI S
SAKAI Y
Citation: E. Miyoshi et al., THEORETICAL-STUDY ON THE ELECTRONIC-STRUCTURES OF VARIOUS F-CENTERS IN MGO CRYSTALS, Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 81-88
Authors:
KAWAKAMI T
YAMANAKA S
TAKANO Y
YOSHIOKA Y
YAMAGUCHI K
Citation: T. Kawakami et al., THEORETICAL-STUDY OF ELECTRONIC-STRUCTURES OF ONE-DIMENSIONAL MAGNETIC CLUSTERS COMPOSED OF DOUBLET LITHIUM AND COPPER ATOMS, Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 89-107
DEVELOPMENT OF A RESTRICTED OPEN-SHELL KOHN-SHAM PROGRAM AND ITS APPLICATION TO A MODEL HEME COMPLEX
Authors:
OKAZAKI I
SATO F
YOSHIHIRO T
UENO T
KASHIWAGI H
Citation: I. Okazaki et al., DEVELOPMENT OF A RESTRICTED OPEN-SHELL KOHN-SHAM PROGRAM AND ITS APPLICATION TO A MODEL HEME COMPLEX, Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 109-119
Authors:
HIRATA S
IWATA S
Citation: S. Hirata et S. Iwata, ANALYTICAL 2ND-DERIVATIVES IN AB-INITIO HARTREE-FOCK CRYSTAL ORBITAL THEORY OF POLYMERS, Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 121-134
Authors:
ALABDALLA A
SEIJO L
BARANDIARAN Z
Citation: A. Alabdalla et al., AB-INITIO MODEL POTENTIAL EMBEDDED-CLUSTER STUDY OF THE STRUCTURE ANDSPECTROSCOPY OF V3-DOPED ELPASOLITES K2NASCF6, CS2NAYCL6 AND CS2NAYBR6(), Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 135-142
Authors:
SAKAI Y
MIYOSHI E
TATEWAKI H
Citation: Y. Sakai et al., MODEL CORE POTENTIALS FOR THE LANTHANIDES, Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 143-150
Authors:
YAMAMOTO S
WASADA H
KAKITANI T
Citation: S. Yamamoto et al., AB-INITIO MO STUDY ON THE POTENTIAL-ENERGY SURFACES OF LOW-LYING EXCITED-STATES OF PROTONATED SCHIFF-BASE RETINAL, Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 151-162
Authors:
TAKETSUGU T
YANAI T
HIRAO K
GORDON MS
Citation: T. Taketsugu et al., DYNAMIC REACTION-PATH STUDY OF SIH4--]SIH4F- AND THE BERRY PSEUDOROTATION WITH VALLEY-RIDGE INFLECTION(F), Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 163-177
Authors:
TOMONARI M
OOKUBO N
Citation: M. Tomonari et N. Ookubo, ANISOTROPY IN MOLECULAR LINEAR POLARIZABILITY-ALPHA AND HYPERPOLARIZABILITY-BETA - MISSING-ORBITAL ANALYSIS AND SIMPLIFIED SUM-OVER-STATES CALCULATIONS, Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 179-188
Authors:
SANOYAMA E
KOBAYASHI H
YABUSHITA S
Citation: E. Sanoyama et al., SPIN-ORBIT CI STUDY ON MULTIPLET TERMS OF TRIVALENT LANTHANIDE CATIONS, Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 189-204
Authors:
TATEWAKI H
Citation: H. Tatewaki, ELECTRONIC-STRUCTURE OF A HIGH-T-C YBA2CU3O7 SUPERCONDUCTOR BY A SYMMETRY BROKEN SCF METHOD (CU4O2)(O4BA) (CU4O4)Y(O4CU4)(O4BA)(CU4O2) EMBEDDED IN AN IONIC CAGE, Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 205-214
Authors:
DECKER SA
KLOBUKOWSKI M
SAKAI Y
MIYOSHI E
Citation: Sa. Decker et al., CALIBRATION AND BENCHMARKING OF MODEL CORE POTENTIALS - APPLICATIONS TO SYSTEMS CONTAINING MAIN-GROUP ELEMENTS, Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 215-226
Authors:
FAGERLI H
SCHIMMELPFENNIG B
GROPEN O
WAHLGREN U
Citation: H. Fagerli et al., SPIN-ORBIT EFFECTS IN THE PTH2+ ION, Journal of molecular structure. Theochem, 451(1-2), 1998, pp. 227-235
Authors:
WANG ZZ
Citation: Zz. Wang, AN AB-INITIO STUDY ON THE GEOMETRIES AND VIBRATIONAL FREQUENCIES OF HYDRAZOIC ACID AND METHYL AZIDE, Journal of molecular structure. Theochem, 434, 1998, pp. 1-5
Authors:
GUVEN A
OGRETIR C
Citation: A. Guven et C. Ogretir, INVESTIGATION OF THE STRUCTURE OF AND THE PROPERTIES OF THE POTENTIALLY TAUTOMERIC ,7-DIMETHYL-6H-PYRROLO[3,4-D]PYRIDAZINE-1,4-DIONES IN THE GASEOUS AND AQUEOUS PHASES USING THE AM1 SEMIEMPIRICAL METHOD, Journal of molecular structure. Theochem, 434, 1998, pp. 7-28
Authors:
JURSIC BS
Citation: Bs. Jursic, COMPUTATIONAL STUDY OF WATER AND AMMONIA DIMERS WITH DENSITY-FUNCTIONAL THEORY METHODS, Journal of molecular structure. Theochem, 434, 1998, pp. 29-36
Authors:
JURSIC BS
Citation: Bs. Jursic, AB-INITIO AND DENSITY-FUNCTIONAL THEORY STUDIES OF THE GAS-PHASE HYDROGEN-FLUORIDE ADDITION TO ETHYLENE - AN EXAMPLE OF CATALYTIC EFFECT FROM A 2ND MOLECULE OF THE REAGENT, Journal of molecular structure. Theochem, 434, 1998, pp. 37-42
Authors:
GINEITYTE V
Citation: V. Gineityte, ADDITIVE COMPONENTS OF HETEROATOM INFLUENCE IN SUBSTITUTED ALKANES - POLARIZATION AND DEPOLARIZATION OF BONDS, Journal of molecular structure. Theochem, 434, 1998, pp. 43-51
Authors:
JURSIC BS
Citation: Bs. Jursic, HYDROGEN RADICAL AND HYDROXYL RADICAL HYDROGEN ABSTRACTION REACTION FROM FORMYL FLUORIDE STUDIED WITH HYBRID DENSITY-FUNCTIONAL THEORY METHODS, Journal of molecular structure. Theochem, 434, 1998, pp. 53-58
Authors:
INADOMI Y
MORIHASHI K
KIKUCHI O
Citation: Y. Inadomi et al., THEORETICAL-STUDY OF THE THERMAL INTERCONVERSION MECHANISM BETWEEN THE NORBORNADIENE AND QUADRICYCLANE RADICAL CATIONS, Journal of molecular structure. Theochem, 434, 1998, pp. 59-66