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Results: 101-125/2451
Authors:
JURSIC BS
Citation: Bs. Jursic, HIGH-LEVEL OF AB-INITIO AND DENSITY-FUNCTIONAL THEORY COMPUTATIONAL STUDY OF STRUCTURAL AND ENERGETIC PROPERTIES OF TETRAFLUOROHYDRAZINE ROTAMERS, Journal of molecular structure. Theochem, 434, 1998, pp. 67-73
Authors:
CHAKRABORTY D
CHANDRA P
Citation: D. Chakraborty et P. Chandra, AB-INITIO MOLECULAR-ORBITAL CALCULATIONS OF NUCLEAR SPIN-SPIN COUPLING-CONSTANTS IN PH2-,PH3,PH4+,P2H4, Journal of molecular structure. Theochem, 434, 1998, pp. 75-84
Authors:
PAL SK
Citation: Sk. Pal, GENERALIZED VALENCE-BOND ORBITAL INTERACTIONS (GVB-OIS) AND STABILIZATION (RESONANCE) ENERGIES - PART III - NITROGENOUS HETEROCYCLIC-COMPOUNDS, Journal of molecular structure. Theochem, 434, 1998, pp. 85-93
Authors:
OHTA K
OKINO M
Citation: K. Ohta et M. Okino, AB-INITIO MO STUDY FOR ELECTRON-TRANSFER MATRIX ELEMENT IN HYDROGEN-BONDED SYSTEM, Journal of molecular structure. Theochem, 434, 1998, pp. 95-99
Authors:
BHATTACHARYYA A
MALAR EJP
SUBRAMANIAN S
Citation: A. Bhattacharyya et al., AM1 STUDIES OF PHOTOCHEMICAL-REACTIONS OCCURRING FROM THE S-1 AND THET-1 STATES OF SOME CYCLOPROPYL KETONES, Journal of molecular structure. Theochem, 434, 1998, pp. 101-119
Authors:
IKUTA S
Citation: S. Ikuta, AB-INITIO MO STUDY ON THE GLOBAL MINIMUM STRUCTURE OF C3H3- ANION - PROPYNL-1-YL VERSUS ALLENYL ANIONS, Journal of molecular structure. Theochem, 434, 1998, pp. 121-128
Authors:
TALBI H
MONARD G
LOOS M
BILLAUD D
Citation: H. Talbi et al., THEORETICAL-STUDY OF INDOLE POLYMERIZATION, Journal of molecular structure. Theochem, 434, 1998, pp. 129-134
Authors:
JURSIC BS
Citation: Bs. Jursic, HYBRID DENSITY-FUNCTIONAL THEORY METHOD STUDY OF THE LOWEST POTENTIAL-ENERGY SURFACE FOR THE O(P-3)-]OH(CHI(2)PI)+CL(P-2) REACTION(HCL(CHI(1)SIGMA(+))), Journal of molecular structure. Theochem, 434, 1998, pp. 135-137
COMPARATIVE MOLECULAR-FIELD ANALYSIS OF PROTEIN-TYROSINE-PHOSPHATASE LOW-MOLECULAR-WEIGHT SUBSTRATES
Authors:
SULEA T
PURISIMA EO
Citation: T. Sulea et Eo. Purisima, COMPARATIVE MOLECULAR-FIELD ANALYSIS OF PROTEIN-TYROSINE-PHOSPHATASE LOW-MOLECULAR-WEIGHT SUBSTRATES, Journal of molecular structure. Theochem, 434, 1998, pp. 139-153
Authors:
CHEN ZD
DENG YQ
BIAN J
LI LM
XU GX
Citation: Zd. Chen et al., A DENSITY-FUNCTIONAL THEORY STUDY ON BOUNDARY OF SUPERREDUCED TRANSITION-METAL CARBONYL ANIONS [M(CO)(N)](ZETA-) (M=CR, N=5, 4, 3, Z=2, 4, 6, M=MN, N=5, 4, 3, Z=1, 3, 5, M=FE, N=4, 3, 2, Z=2, 4, 6, M=CO, N=4, 3, 2, Z=1, 3, 5), Journal of molecular structure. Theochem, 434, 1998, pp. 155-161
Authors:
CHANG CM
WANG MK
Citation: Cm. Chang et Mk. Wang, CORRELATION BETWEEN HYDRATION AND DEPROTONATION IN HEXAAQUA METAL-COMPLEXES, Journal of molecular structure. Theochem, 434, 1998, pp. 163-167
Authors:
STERN B
LEFEBVRE R
Citation: B. Stern et R. Lefebvre, 2-CENTER ORBITAL BASIS FOR CONFIGURATION-INTERACTION STUDY OF DIATOMICS, Journal of molecular structure. Theochem, 434, 1998, pp. 169-176
Authors:
THEODORAKOPOULOS G
PETSALAKIS ID
CHILD MS
Citation: G. Theodorakopoulos et al., AN AB-INITIO POTENTIAL-ENERGY SURFACE AND SPECTROSCOPIC CONSTANTS FORTHE X-1-SIGMA(+)(G) STATE OF NO2+, Journal of molecular structure. Theochem, 434, 1998, pp. 177-182
Authors:
HANNACHI H
ANOUNE N
ARNAUD C
LANTERI P
LONGERAY R
CHERMETTE H
Citation: H. Hannachi et al., PM3 SEMIEMPIRICAL STUDY OF STEREOELECTRONIC EFFECTS IN THE BAEYER-VILLIGER REACTION, Journal of molecular structure. Theochem, 434, 1998, pp. 183-191
Authors:
MINAEV BF
AGREN H
Citation: Bf. Minaev et H. Agren, SPIN-ORBIT-COUPLING IN OXYGEN-CONTAINING DIRADICALS, Journal of molecular structure. Theochem, 434, 1998, pp. 193-206
Authors:
WILCOX CF
ATTYGALLE AB
Citation: Cf. Wilcox et Ab. Attygalle, CBS-4 AB-INITIO RESULTS ON THE FORMATION AND STABILITY OF N-AMINOAZETIDINE RADICAL-CATION AND DERIVATIVES, Journal of molecular structure. Theochem, 434, 1998, pp. 207-211
Authors:
MOVILEANU L
POPESCU D
FLONTA ML
Citation: L. Movileanu et al., THE HYDROPHOBIC ACYL-CHAIN EFFECT IN THE LIPID DOMAINS APPEARANCE THROUGH PHOSPHOLIPID-BILAYERS, Journal of molecular structure. Theochem, 434, 1998, pp. 213-227
Authors:
DELLEY B
Citation: B. Delley, VIBRATIONS AND DISSOCIATION OF MOLECULES IN STRONG ELECTRIC-FIELDS - N-2, NACL, H2O AND SF6, Journal of molecular structure. Theochem, 434, 1998, pp. 229-237
Authors:
ROGERS DM
WELLS C
JOSEPH M
BODDINGTON VJ
MCDOUALL JJW
Citation: Dm. Rogers et al., ON THE CHOICE OF ACTIVE SPACE ORBITALS IN MCSCF CALCULATIONS, Journal of molecular structure. Theochem, 434, 1998, pp. 239-245
Authors:
TZENG WB
NARAYANAN K
Citation: Wb. Tzeng et K. Narayanan, EXCITED-STATE STRUCTURE AND VIBRATIONS OF P-DIAMINOBENZENE STUDIED BYAB-INITIO CALCULATIONS, Journal of molecular structure. Theochem, 434, 1998, pp. 247-253
Authors:
MAUNG N
Citation: N. Maung, AN AB-INITIO AND DENSITY-FUNCTIONAL THEORY STUDY OF THE DIMETHYLZINC HYDROGEN SELENIDE ADDUCT - (CH3)(2)ZN-SEH2, Journal of molecular structure. Theochem, 434, 1998, pp. 255-264
Authors:
LEFEBVRE R
Citation: R. Lefebvre, RESONANCE AND TRANSPARENCY, Journal of molecular structure. Theochem, 433, 1998, pp. 1-6
Authors:
RICO JF
LOPEZ R
RAMIREZ G
EMA I
Citation: Jf. Rico et al., MULTIPLE ONE-CENTER EXPANSIONS OF CHARGE-DISTRIBUTIONS ASSOCIATED WITH SLATER ORBITALS, Journal of molecular structure. Theochem, 433, 1998, pp. 7-18
Authors:
HERNANDEZLAGUNA A
TOROLABBE A
Citation: A. Hernandezlaguna et A. Torolabbe, SPECIAL ISSUE - QUANTUM-THEORY, THEORETICAL AND COMPUTATIONAL CHEMISTRY - A COLLECTION OF INVITED PAPERS IN HONOR OF PROFESSOR GUILLEMIN,YVES,G.SMEYERS ON THE OCCASION OF HIS 65TH BIRTHDAY - PREFACE, Journal of molecular structure. Theochem, 433, 1998, pp. 9-9
Authors:
DELGADOBARRIO G
HERNANDEZLAGUNA A
Citation: G. Delgadobarrio et A. Hernandezlaguna, GUILLEMIN,YVES,GABRIEL,SMEYERS - A BIOGRAPHY, Journal of molecular structure. Theochem, 433, 1998, pp. 11-12