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Results:
1-13
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Results: 13
Authors:
CALZADO CJ
SANZ JF
CASTELL O
CABALLOL R
Citation: Cj. Calzado et al., DEDICATED MOLECULAR-ORBITALS FOR THE VARIATIONAL DETERMINATION OF THEELECTRON-TRANSFER MATRIX ELEMENT - METHOD AND APPLICATION TO A CU(I)-CU(II) MIXED-VALENCE COMPOUND, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(9), 1997, pp. 1716-1721
Authors:
CABALLOL R
CASTELL O
ILLAS F
MOREIRA PR
MALRIEU JP
Citation: R. Caballol et al., REMARKS ON THE PROPER USE OF THE BROKEN SYMMETRY APPROACH TO MAGNETICCOUPLING, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(42), 1997, pp. 7860-7866
Authors:
ILLAS F
MOREIRA IDR
DEGRAAF C
CASTELL O
CASANOVAS J
Citation: F. Illas et al., ABSENCE OF COLLECTIVE EFFECTS IN HEISENBERG SYSTEMS WITH LOCALIZED MAGNETIC-MOMENTS, Physical review. B, Condensed matter, 56(9), 1997, pp. 5069-5072
Authors:
CASTELL O
GARCIA VM
BO C
CABALLOL R
Citation: O. Castell et al., RELATIVE STABILITY OF THE (3)A(2), (1)A(2), AND (1)A(1) STATES OF PHENYLNITRENE - A DIFFERENCE-DEDICATED CONFIGURATION-INTERACTION CALCULATION, Journal of computational chemistry, 17(1), 1996, pp. 42-48
Authors:
GARCIA VM
CASTELL O
REGUERO M
CABALLOL R
Citation: Vm. Garcia et al., SINGLET-TRIPLET ENERGY-GAP IN HALOGEN-SUBSTITUTED CARBENES AND SILYLENES - A DIFFERENCE-DEDICATED CONFIGURATION-INTERACTION CALCULATION, Molecular physics, 87(6), 1996, pp. 1395-1404
Authors:
CASTELL O
CABALLOL R
GARCIA VM
HANDRICK K
Citation: O. Castell et al., AB-INITIO CI DETERMINATION OF THE EXCHANGE COUPLING-CONSTANT OF DOUBLY-BRIDGED NICKEL(II) DIMERS, Inorganic chemistry, 35(6), 1996, pp. 1609-1615
Authors:
CASTELL O
CABALLOL R
SUBRA R
GRAND A
Citation: O. Castell et al., AB-INITIO STUDY OF ULLMANS NITROXIDE BIRADICALS, EXCHANGE COUPLING VERSUS STRUCTURAL CHARACTERISTICS ANALYSIS, Journal of physical chemistry, 99(1), 1995, pp. 154-157
Authors:
GARCIA VM
CASTELL O
CABALLOL R
MALRIEU JP
Citation: Vm. Garcia et al., AN ITERATIVE DIFFERENCE-DEDICATED CONFIGURATION-INTERACTION - PROPOSAL AND TEST STUDIES, Chemical physics letters, 238(4-6), 1995, pp. 222-229
Authors:
CASTELL O
MIRALLES J
CABALLOL R
Citation: O. Castell et al., STRUCTURAL DEPENDENCE OF THE SINGLET-TRIPLET GAP IN DOUBLY BRIDGED COPPER DIMERS - A VARIATIONAL CI CALCULATION, Chemical physics, 179(3), 1994, pp. 377-384
Authors:
ILLAS F
CASANOVAS J
GARCIABACH MA
CABALLOL R
CASTELL O
Citation: F. Illas et al., TOWARDS AN AB-INITIO DESCRIPTION OF MAGNETISM IN IONIC SOLIDS (VOL 71, PG 3549, 1993), Physical review letters, 72(16), 1994, pp. 2669-2669
Authors:
HANDRICK K
MALRIEU JP
CASTELL O
Citation: K. Handrick et al., GENERAL STRATEGY FOR THE AB-INITIO CALCULATION OF EXCHANGE COUPLING IN POLYNUCLEAR COMPLEXES, The Journal of chemical physics, 101(3), 1994, pp. 2205-2212
Authors:
MIRALLES J
CASTELL O
CABALLOL R
MALRIEU JP
Citation: J. Miralles et al., SPECIFIC CI CALCULATION OF ENERGY DIFFERENCES - TRANSITION ENERGIES AND BOND-ENERGIES, Chemical physics, 172(1), 1993, pp. 33-43
Authors:
ILLAS F
CASANOVAS J
GARCIABACH MA
CABALLOL R
CASTELL O
Citation: F. Illas et al., TOWARDS AN AB-INITIO DESCRIPTION OF MAGNETISM IN IONIC SOLIDS, Physical review letters, 71(21), 1993, pp. 3549-3552
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