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Results: 1-17 |
Results: 17
AB-INITIO STUDIES ON THE STRUCTURES AND VIBRATIONAL FREQUENCIES OF RARE-EARTH FLUORIDES LNF(N) (LN = ER, TM, N = 1, 2, 3) AND THEIR POSITIVE-IONS AND AN ASSESSMENT OF THEIR IONIZATION AND DISSOCIATION-ENERGIES
Authors: LESAR A MURI G HODOSCEK M
Citation: A. Lesar et al., AB-INITIO STUDIES ON THE STRUCTURES AND VIBRATIONAL FREQUENCIES OF RARE-EARTH FLUORIDES LNF(N) (LN = ER, TM, N = 1, 2, 3) AND THEIR POSITIVE-IONS AND AN ASSESSMENT OF THEIR IONIZATION AND DISSOCIATION-ENERGIES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(7), 1998, pp. 1170-1176
CATALYTIC MECHANISM OF ALDOSE REDUCTASE STUDIED BY THE COMBINED POTENTIALS OF QUANTUM-MECHANICS AND MOLECULAR MECHANICS
Authors: LEE YS HODOSCEK M BROOKS BR KADOR PF
Citation: Ys. Lee et al., CATALYTIC MECHANISM OF ALDOSE REDUCTASE STUDIED BY THE COMBINED POTENTIALS OF QUANTUM-MECHANICS AND MOLECULAR MECHANICS, Biophysical chemistry, 70(3), 1998, pp. 203-216
COMPUTATIONAL CHEMISTRY ON COMMODITY-TYPE COMPUTERS
Authors: NICKLAUS MC WILLIAMS RW BIENFAIT B BILLINGS ES HODOSCEK M
Citation: Mc. Nicklaus et al., COMPUTATIONAL CHEMISTRY ON COMMODITY-TYPE COMPUTERS, Journal of chemical information and computer sciences, 38(5), 1998, pp. 893-905
AB-INITIO MOLECULAR-ORBITAL AND DENSITY-FUNCTIONAL CHARACTERIZATION OF THE POTENTIAL-ENERGY SURFACE OF THE N2O+BR REACTION
Authors: LESAR A HODOSCEK M
Citation: A. Lesar et M. Hodoscek, AB-INITIO MOLECULAR-ORBITAL AND DENSITY-FUNCTIONAL CHARACTERIZATION OF THE POTENTIAL-ENERGY SURFACE OF THE N2O+BR REACTION, The Journal of chemical physics, 109(21), 1998, pp. 9410-9416
THEORETICAL-MODEL CALCULATIONS OF THE ABSOLUTE PROTON AFFINITIES OF BENZONITRILE, NITROSOBENZENE AND NITROBENZENE
Authors: ECKERTMAKSIC M HODOSCEK M KOVACEK D MAKSIC ZB PRIMORAC M
Citation: M. Eckertmaksic et al., THEORETICAL-MODEL CALCULATIONS OF THE ABSOLUTE PROTON AFFINITIES OF BENZONITRILE, NITROSOBENZENE AND NITROBENZENE, Journal of molecular structure. Theochem, 417(1-2), 1997, pp. 131-143
GLOBAL ENERGY MINIMIZATION OF SMALL MOLECULES COMBINING CONSTRAINT LOGIC PROGRAMMING AND MOLECULAR MECHANICS
Authors: ZUPANIC D HODOSCEK M LAVRAC N MOZETIC I
Citation: D. Zupanic et al., GLOBAL ENERGY MINIMIZATION OF SMALL MOLECULES COMBINING CONSTRAINT LOGIC PROGRAMMING AND MOLECULAR MECHANICS, Journal of chemical information and computer sciences, 37(6), 1997, pp. 966-970
INTERACTION OF OXYGEN WITH THE PT(111) SURFACE - A CLUSTER MODEL STUDY
Authors: KOKALJ A LESAR A HODOSCEK M
Citation: A. Kokalj et al., INTERACTION OF OXYGEN WITH THE PT(111) SURFACE - A CLUSTER MODEL STUDY, Chemical physics letters, 268(1-2), 1997, pp. 43-49
MOLECULAR AND ELECTRONIC-STRUCTURE OF 1,2-DISILACYCLOBUTABENZENES - AB-INITIO MOLECULAR-ORBITAL AND DENSITY-FUNCTIONAL STUDY
Authors: ECKERTMAKSIC M GLASOVAC Z HODOSCEK M LESAR A MAKSIC ZB
Citation: M. Eckertmaksic et al., MOLECULAR AND ELECTRONIC-STRUCTURE OF 1,2-DISILACYCLOBUTABENZENES - AB-INITIO MOLECULAR-ORBITAL AND DENSITY-FUNCTIONAL STUDY, Journal of organometallic chemistry, 524(1-2), 1996, pp. 107-114
EXPERIMENTAL AND THEORETICAL-STUDIES OF THE DECOMPOSITION OF N2O CATALYZED BY CHLORINE
Authors: LESAR A HODOSCEK M SENEGACNIK J
Citation: A. Lesar et al., EXPERIMENTAL AND THEORETICAL-STUDIES OF THE DECOMPOSITION OF N2O CATALYZED BY CHLORINE, The Journal of chemical physics, 105(3), 1996, pp. 917-926
ENZYME MECHANISMS WITH HYBRID QUANTUM AND MOLECULAR MECHANICAL POTENTIALS .1. THEORETICAL CONSIDERATIONS
Authors: EURENIUS KP CHATFIELD DC BROOKS BR HODOSCEK M
Citation: Kp. Eurenius et al., ENZYME MECHANISMS WITH HYBRID QUANTUM AND MOLECULAR MECHANICAL POTENTIALS .1. THEORETICAL CONSIDERATIONS, International journal of quantum chemistry, 60(6), 1996, pp. 1189-1200
LOWDIN ATOMIC CHARGES FOR MODELING LONG-RANGE DEUTERIUM-ISOTOPE SHIFTS IN C-13 NMR-SPECTRA OF BINUCLEAR AROMATIC-COMPOUNDS
Authors: VIKICTOPIC D BECKER ED HODOSCEK M GRAOVAC A
Citation: D. Vikictopic et al., LOWDIN ATOMIC CHARGES FOR MODELING LONG-RANGE DEUTERIUM-ISOTOPE SHIFTS IN C-13 NMR-SPECTRA OF BINUCLEAR AROMATIC-COMPOUNDS, Croatica chemica acta, 68(1), 1995, pp. 193-203
PREDICTION OF GEOMETRIES AND INTERACTION ENERGIES OF COMPLEXES FORMEDBY SMALL MOLECULES USING SEMIEMPIRICAL AND AB-INITIO METHODS
Authors: YAN XJ WANG SM HODOSCEK M MILNE GWA
Citation: Xj. Yan et al., PREDICTION OF GEOMETRIES AND INTERACTION ENERGIES OF COMPLEXES FORMEDBY SMALL MOLECULES USING SEMIEMPIRICAL AND AB-INITIO METHODS, Journal of molecular structure. Theochem, 115(3), 1994, pp. 279-294
ABINITIO CALCULATIONS OF THE MILLS-NIXON EFFECT IN INDAN, TETRALIN AND IN RELATED SYSTEMS
Authors: BLOOR JE ECKERTMAKSIC M HODOSCEK M MAKSIC ZB POLJANEC K
Citation: Je. Bloor et al., ABINITIO CALCULATIONS OF THE MILLS-NIXON EFFECT IN INDAN, TETRALIN AND IN RELATED SYSTEMS, New journal of chemistry, 17(3), 1993, pp. 157-160
THE MILLS-NIXON EFFECT IN TRINDAN AND SOME RELATED TRIS-ANNELATED BENZENES
Authors: ECKERTMAKSIC M MAKSIC ZB HODOSCEK M POLJANEC K
Citation: M. Eckertmaksic et al., THE MILLS-NIXON EFFECT IN TRINDAN AND SOME RELATED TRIS-ANNELATED BENZENES, Journal of molecular structure. Theochem, 104(2), 1993, pp. 187-194
INFLUENCE OF SUBSTITUENTS ON THE MILLS-NIXON EFFECT IN SOME NAPHTHODICYCLOBUTENES AND NAPHTHODICYCLOBUTADIENES
Authors: HODOSCEK M KOVACEK D MAKSIC ZB
Citation: M. Hodoscek et al., INFLUENCE OF SUBSTITUENTS ON THE MILLS-NIXON EFFECT IN SOME NAPHTHODICYCLOBUTENES AND NAPHTHODICYCLOBUTADIENES, Journal of molecular structure. Theochem, 100(2-3), 1993, pp. 213-220
THEORETICAL-STUDY OF MILLS-NIXON EFFECT IN NAPHTHOCYCLOBUTENES AND NAPHTHOCYCLOBUTADIENES
Authors: HODOSCEK M KOVACEK D MAKSIC ZB
Citation: M. Hodoscek et al., THEORETICAL-STUDY OF MILLS-NIXON EFFECT IN NAPHTHOCYCLOBUTENES AND NAPHTHOCYCLOBUTADIENES, Theoretica Chimica Acta, 86(4), 1993, pp. 343-351
ELECTRONIC-STRUCTURE OF FUSED 7-OXANORBORNENES - PHOTOELECTRONSPECTROSCOPIC STUDY
Authors: ECKERTMAKSIC M MAKSIMOVIC L HODOSCEK M
Citation: M. Eckertmaksic et al., ELECTRONIC-STRUCTURE OF FUSED 7-OXANORBORNENES - PHOTOELECTRONSPECTROSCOPIC STUDY, Tetrahedron letters, 34(26), 1993, pp. 4245-4248
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