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Results: 1-25/298
Authors:
FRAU J
PRICE SL
Citation: J. Frau et Sl. Price, POSSIBLE BINDING ORIENTATIONS OF BETA-LACTAMS WITHIN STAPHYLOCOCCUS-AUREUS PC1 BETA-LACTAMASE SUGGEST FACTORS INVOLVED IN BETA-LACTAMASE RESISTANCE, Theoretica Chimica Acta, 95(5-6), 1997, pp. 151-163
Authors:
OLSZEWSKI S
ROLINSKI T
CINAL M
KWIATKOWSKI T
Citation: S. Olszewski et al., CORRELATION-EFFECTS IN A FEW-PARTICLE ONE-DIMENSIONAL COULOMB-INTERACTING SYSTEM, Theoretica Chimica Acta, 95(5-6), 1997, pp. 165-200
Authors:
VRABEL I
BISKUPIC S
STASKO A
Citation: I. Vrabel et al., THEORETICAL-STUDY OF THERMAL-DECOMPOSITION OF AZOMETHANE, Theoretica Chimica Acta, 95(5-6), 1997, pp. 201-213
Authors:
SANCHEZMARIN J
NEBOTGIL I
MALRIEU JP
HEULLY JL
MAYNAU D
Citation: J. Sanchezmarin et al., SIZE-CONSISTENT SINGLE-REFERENCE METHODS FOR ELECTRONIC CORRELATION -A UNIFIED FORMULATION THROUGH INTERMEDIATE HAMILTONIAN THEORY, Theoretica Chimica Acta, 95(5-6), 1997, pp. 215-241
Authors:
WEINBERG N
MISLOW K
Citation: N. Weinberg et K. Mislow, ON CHIRAL PATHWAYS IN E(N) - A DIMENSIONAL ANALYSIS, Theoretica Chimica Acta, 95(3-4), 1997, pp. 63-65
Authors:
MELROSE MP
Citation: Mp. Melrose, THE DELOCALIZATION ENERGY OF BENZENE AND THE NONEMPIRICAL MO THEORY, Theoretica Chimica Acta, 95(3-4), 1997, pp. 67-79
Authors:
LIU WJ
LI LM
Citation: Wj. Liu et Lm. Li, A METHOD FOR POPULATION AND BONDING ANALYSES IN CALCULATIONS WITH EXTENDED BASIS-SETS, Theoretica Chimica Acta, 95(3-4), 1997, pp. 81-95
Authors:
STANTON JF
GAUSS J
Citation: Jf. Stanton et J. Gauss, A SIMPLE CORRECTION TO FINAL-STATE ENERGIES OF DOUBLET RADICALS DESCRIBED BY EQUATION-OF-MOTION COUPLED-CLUSTER THEORY IN THE SINGLES AND DOUBLES APPROXIMATION (VOL 93, PG 303, 1996), Theoretica Chimica Acta, 95(3-4), 1997, pp. 97-98
Authors:
CHEN PC
LO W
HU KH
Citation: Pc. Chen et al., MOLECULAR-STRUCTURES OF MONONITROANILINES AND THEIR THERMAL-DECOMPOSITION PRODUCTS, Theoretica Chimica Acta, 95(3-4), 1997, pp. 99-112
Authors:
KOGA T
Citation: T. Koga, ANALYTICAL HARTREE-FOCK ELECTRON-DENSITIES FOR ATOMS HE THROUGH LR, Theoretica Chimica Acta, 95(3-4), 1997, pp. 113-130
Authors:
THORSTEINSSON T
COOPER DL
GERRATT J
RAIMONDI M
Citation: T. Thorsteinsson et al., SYMMETRY ADAPTATION AND THE UTILIZATION OF POINT GROUP SYMMETRY IN VALENCE-BOND CALCULATIONS, INCLUDING CASVB, Theoretica Chimica Acta, 95(3-4), 1997, pp. 131-150
Authors:
SIERRAALTA A
FRENKING G
Citation: A. Sierraalta et G. Frenking, DIATOMIC INTERACTION ENERGIES IN THE TOPOLOGICAL THEORY OF ATOMS IN MOLECULES, Theoretica Chimica Acta, 95(1-2), 1997, pp. 1-12
Authors:
SCHUTZ M
LINDH R
Citation: M. Schutz et R. Lindh, AN INTEGRAL DIRECT, DISTRIBUTED-DATA, PARALLEL MP2 ALGORITHM, Theoretica Chimica Acta, 95(1-2), 1997, pp. 13-34
Authors:
KIRPEKAR S
JENSEN HJA
ODDERSHEDE J
Citation: S. Kirpekar et al., SPIN-ORBIT CORRECTIONS TO THE INDIRECT NUCLEAR SPIN-SPIN COUPLING-CONSTANTS IN XH(4) (X=C,SI,GE, AND SN), Theoretica Chimica Acta, 95(1-2), 1997, pp. 35-47
MOLLER-PLESSET CORRELATION ENERGIES IN A LOCALIZED ORBITAL BASIS USING A LAPLACE TRANSFORM TECHNIQUE
Authors:
WILSON AK
ALMLOF J
Citation: Ak. Wilson et J. Almlof, MOLLER-PLESSET CORRELATION ENERGIES IN A LOCALIZED ORBITAL BASIS USING A LAPLACE TRANSFORM TECHNIQUE, Theoretica Chimica Acta, 95(1-2), 1997, pp. 49-62
Authors:
TERAMAE H
Citation: H. Teramae, STUDY ON THE BEHAVIOR OF ENERGY CONVERGENCE IN AB-INITIO CRYSTAL ORBITAL CALCULATIONS, Theoretica Chimica Acta, 94(6), 1996, pp. 311-331
PERTURBATIVE CALCULATION OF INTERMOLECULAR INTERACTIONS IN ORTHOGONALIZED OR BIORTHOGONAL BASIS-SETS
Authors:
SURJAN PR
DELVALLE CPR
Citation: Pr. Surjan et Cpr. Delvalle, PERTURBATIVE CALCULATION OF INTERMOLECULAR INTERACTIONS IN ORTHOGONALIZED OR BIORTHOGONAL BASIS-SETS, Theoretica Chimica Acta, 94(6), 1996, pp. 333-344
Authors:
KING HF
Citation: Hf. King, THE ELECTRON CORRELATION CUSP .1. OVERVIEW AND PARTIAL-WAVE ANALYSIS OF THE KAIS FUNCTION, Theoretica Chimica Acta, 94(6), 1996, pp. 345-381
Authors:
QUERALT JJ
SAFONT VS
MOLINER V
ANDRES J
Citation: Jj. Queralt et al., A COMPARATIVE QCISD(T), DFT AND MCSCF STUDY OF THE UNIMOLECULAR, DECOMPOSITION OF THE N-CHLORO-ALPHA-GLYCINE ANION IN GAS-PHASE, Theoretica Chimica Acta, 94(5), 1996, pp. 247-256
Authors:
NAROZNIK M
NIEDZIELSKI J
Citation: M. Naroznik et J. Niedzielski, ANALYTICAL FORM OF THE INTERACTION ENERGY OF RADICALS AT SHORT AND LONG DISTANCES, Theoretica Chimica Acta, 94(5), 1996, pp. 257-269
Authors:
NAROZNIK M
NIEDZIELSKI J
Citation: M. Naroznik et J. Niedzielski, ENERGY-LEVELS OF THE WEAKLY INTERACTING RADICALS, Theoretica Chimica Acta, 94(5), 1996, pp. 271-285
Authors:
MITCHELL JBO
Citation: Jbo. Mitchell, MULTIPOLE-BASED CALCULATION OF THE POLARIZATION ENERGY, Theoretica Chimica Acta, 94(5), 1996, pp. 287-295
Authors:
TRIGUERO L
WAHLGREN U
PETTERSSON LGM
SIEGBAHN P
Citation: L. Triguero et al., DFT AND MO CALCULATIONS OF ATOMIC AND MOLECULAR CHEMISORPTION ENERGIES ON SURFACE CLUSTER-MODELS, Theoretica Chimica Acta, 94(5), 1996, pp. 297-310
Authors:
DESMARAIS N
FLISZAR S
Citation: N. Desmarais et S. Fliszar, CORE AND VALENCE-ELECTRONS IN ATOMS AND IONS - CONFIGURATION-INTERACTION CALCULATIONS, Theoretica Chimica Acta, 94(4), 1996, pp. 187-203
Authors:
CEULEMANS A
CHIBOTARU LF
Citation: A. Ceulemans et Lf. Chibotaru, ISOSTATIONARY FUNCTIONS FOR MULTIMODE AND MULTILEVEL JAHN-TELLER SYSTEMS, Theoretica Chimica Acta, 94(4), 1996, pp. 205-212