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Results: 26-50/298
Authors:
MOLZBERGER K
SCHWARZ WHE
Citation: K. Molzberger et Whe. Schwarz, NUMERICAL INVESTIGATIONS OF DIFFERENT ORDERS OF RELATIVISTIC EFFECTS IN ATOMIC SHELLS, Theoretica Chimica Acta, 94(4), 1996, pp. 213-222
Authors:
ZHAO MS
Citation: Ms. Zhao, A MODEL STUDY OF INTRAMOLECULAR ENERGY-TRANSFER IN POLYATOMIC MOLECULAR REACTIONS, Theoretica Chimica Acta, 94(4), 1996, pp. 223-231
Authors:
THORSTEINSSON T
COOPER DL
Citation: T. Thorsteinsson et Dl. Cooper, EXACT TRANSFORMATIONS OF CI SPACES, VB REPRESENTATIONS OF CASSCF WAVE-FUNCTIONS AND THE OPTIMIZATION OF VB WAVE-FUNCTIONS, Theoretica Chimica Acta, 94(4), 1996, pp. 233-245
Authors:
YU YX
PALTING P
CHIU YN
Citation: Yx. Yu et al., YOUNG OPERATOR METHODS FOR FERMION SYSTEMS, Theoretica Chimica Acta, 94(3), 1996, pp. 125-141
Authors:
MERCHAN M
GONZALEZLUQUE R
ROOS BO
Citation: M. Merchan et al., A THEORETICAL DETERMINATION OF THE ELECTRONIC-SPECTRUM OF METHYLENECYCLOPROPENE, Theoretica Chimica Acta, 94(3), 1996, pp. 143-154
Authors:
CAPUTO MC
FERRARO MB
LAZZERETTI P
Citation: Mc. Caputo et al., THEORETICAL-STUDY OF MAGNETIC-PROPERTIES OF AMMONIA MOLECULE IN NONUNIFORM MAGNETIC-FIELD, Theoretica Chimica Acta, 94(3), 1996, pp. 155-176
Authors:
KLEIN DJ
MEZEY PG
Citation: Dj. Klein et Pg. Mezey, T-HULL RELATIONS FOR SHAPE ENVELOPES OF MOLECULAR CONTOURS, Theoretica Chimica Acta, 94(3), 1996, pp. 177-182
Authors:
UJAQUE G
MASERAS F
LLEDOS A
Citation: G. Ujaque et al., A THEORETICAL EVALUATION OF STERIC AND ELECTRONIC EFFECTS ON THE STRUCTURE OF [OSO4(NR(3))] (NR(3) EQUALS BULKY CHIRAL ALKALOID DERIVATIVE)COMPLEXES, Theoretica Chimica Acta, 94(2), 1996, pp. 67-73
Authors:
KLEIN S
KOCHANSKI E
STRICH A
SADLEJ AJ
Citation: S. Klein et al., ELECTRIC PROPERTIES OF THE WATER MOLECULE IN (1)A(1),B-1(1), AND B-3(1) ELECTRONIC STATES - REFINED CASSCF AND CASPT2 CALCULATIONS, Theoretica Chimica Acta, 94(2), 1996, pp. 75-91
Authors:
KELLO V
SADLEJ AJ
Citation: V. Kello et Aj. Sadlej, STANDARDIZED BASIS-SETS FOR HIGH-LEVEL-CORRELATED RELATIVISTIC CALCULATIONS OF ATOMIC AND MOLECULAR ELECTRIC PROPERTIES IN THE SPIN-AVERAGED DOUGLAS-KROLL (NO-PAIR) APPROXIMATION .1. GROUPS IB AND IIB, Theoretica Chimica Acta, 94(2), 1996, pp. 93-104
Authors:
FUJITA S
Citation: S. Fujita, PSEUDO-POINT GROUPS AND CHRONALITY IN ENUMERATION OF REACTION PAIRS, Theoretica Chimica Acta, 94(2), 1996, pp. 105-124
Authors:
LI M
Citation: M. Li, RELATIONSHIP BETWEEN OXYGEN-CONTENT AND SUPERCONDUCTIVITY OF TL0.5PB0.5SR2CUOY (Y-APPROXIMATE-TO-5), Theoretica Chimica Acta, 94(1), 1996, pp. 1-12
Authors:
ENRIQUEZ F
LOPEZHERRERA FJ
QUIRANTE JJ
SARABIA F
Citation: F. Enriquez et al., AM1 STUDY OF WOLFF AND 1,2-HYDROGEN SHIFT REARRANGEMENTS OF BETA-OXY-ALPHA-DIAZO CARBONYL-COMPOUNDS, Theoretica Chimica Acta, 94(1), 1996, pp. 13-22
Authors:
BOTREL A
DARCHEN A
NEGRONI B
LEDOUX I
ZYSS J
Citation: A. Botrel et al., THEORETICAL AND EXPERIMENTAL STUDIES OF ELECTRONIC EFFECTS AND 2ND-ORDER NONLINEAR-OPTICAL PROPERTIES OF SOME BENZENECARBOTHIOATES AND BENZENECARBODITHIOATES, Theoretica Chimica Acta, 94(1), 1996, pp. 23-37
Authors:
DYALL KG
FAEGRI K
Citation: Kg. Dyall et K. Faegri, OPTIMIZATION OF GAUSSIAN-BASIS SETS FOR DIRAC-HARTREE-FOCK CALCULATIONS, Theoretica Chimica Acta, 94(1), 1996, pp. 39-51
Authors:
BLADO GG
Citation: Gg. Blado, SUPERSYMMETRY AND THE HARTMANN POTENTIAL OF THEORETICAL CHEMISTRY, Theoretica Chimica Acta, 94(1), 1996, pp. 53-66
Authors:
WONG AT
HARRISON RJ
RENDELL AP
Citation: At. Wong et al., PARALLEL DIRECT 4-INDEX TRANSFORMATIONS, Theoretica Chimica Acta, 93(6), 1996, pp. 317-331
Authors:
PLIEGO JR
RESENDE SM
DEALMEIDA WB
Citation: Jr. Pliego et al., AB-INITIO MP2 STUDY OF THE HF-CENTER-DOT-CENTER-DOT-CENTER-DOT-CLF COMPLEX USING VARIOUS EXTENDED BASIS-SETS AND BOND FUNCTIONS, Theoretica Chimica Acta, 93(6), 1996, pp. 333-342
Authors:
THORSTEINSSON T
COOPER DL
GERRATT J
KARADAKOV PB
RAIMONDI M
Citation: T. Thorsteinsson et al., MODERN VALENCE-BOND REPRESENTATIONS OF CASSCF WAVE-FUNCTIONS, Theoretica Chimica Acta, 93(6), 1996, pp. 343-366
Authors:
HAN IS
KIM CK
JUNG HJ
LEE I
Citation: Is. Han et al., AB-INITIO STUDIES ON THE ROTATIONAL EQUILIBRIA OF 2-SUBSTITUTED FURANAND THIOPHENE CARBONYL DERIVATIVES, Theoretica Chimica Acta, 93(4), 1996, pp. 199-210
Authors:
MOCHIZUKI Y
NISHI N
HIRAHARA Y
TAKADA T
Citation: Y. Mochizuki et al., GENERALIZED DOUBLY SYMBOLIC FORMULATION FOR INTEGRAL-DRIVEN DIRECT CONFIGURATION-INTERACTION METHOD, Theoretica Chimica Acta, 93(4), 1996, pp. 211-233
Authors:
JONSSON D
NORMAN P
VAHTRAS O
AGREN H
Citation: D. Jonsson et al., MAGNETIC HYPERPOLARIZABILITIES IN A CUBIC RESPONSE FORMULATION, Theoretica Chimica Acta, 93(4), 1996, pp. 235-241
Authors:
TAKESHITA K
Citation: K. Takeshita, A THEORETICAL-STUDY ON THE IONIZATION OF TETRAFLUOROETHYLENE WITH ANALYSIS OF VIBRATIONAL STRUCTURE OF THE PHOTOELECTRON-SPECTRA, Theoretica Chimica Acta, 93(4), 1996, pp. 243-258
Authors:
MAROULIS G
POUCHAN C
Citation: G. Maroulis et C. Pouchan, ACCURATE ELECTRIC MULTIPOLE MOMENTS FOR HCN AND HCP FROM CCSD(T) CALCULATIONS WITH LARGE GAUSSIAN-BASIS SETS, Theoretica Chimica Acta, 93(3), 1996, pp. 131-140
Authors:
DOLG M
Citation: M. Dolg, FULLY RELATIVISTIC PSEUDOPOTENTIALS FOR ALKALINE ATOMS - DIRAC-HARTREE-FOCK AND CONFIGURATION-INTERACTION CALCULATIONS OF ALKALINE MONOHYDRIDES, Theoretica Chimica Acta, 93(3), 1996, pp. 141-156