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Results: 51-75/76
Authors:
PROYNOV EI
VELA A
SALAHUB DR
Citation: Ei. Proynov et al., GRADIENT-FREE EXCHANGE-CORRELATION FUNCTIONAL BEYOND THE LOCAL-SPIN-DENSITY APPROXIMATION, Physical review. A, 50(5), 1994, pp. 3766-3774
Authors:
CASTRO M
SALAHUB DR
Citation: M. Castro et Dr. Salahub, DENSITY-FUNCTIONAL CALCULATIONS FOR SMALL IRON CLUSTERS - FEN, FEN- FOR N-LESS-THAN-OR-EQUAL-TO-5(, AND FEN), Physical review. B, Condensed matter, 49(17), 1994, pp. 11842-11852
Authors:
PROYNOV EI
SALAHUB DR
Citation: Ei. Proynov et Dr. Salahub, SIMPLE BUT EFFICIENT CORRELATION FUNCTIONAL FROM A MODEL PAIR-CORRELATION FUNCTION, Physical review. B, Condensed matter, 49(12), 1994, pp. 7874-7886
Authors:
BABA MF
MIJOULE C
GODBOUT N
SALAHUB DR
Citation: Mf. Baba et al., COADSORPTION OF K AND CO ON PD CLUSTERS - A DENSITY-FUNCTIONAL STUDY, Surface science, 316(3), 1994, pp. 349-358
Authors:
KOBAYASHI H
SALAHUB DR
ITO T
Citation: H. Kobayashi et al., DISSOCIATIVE ADSORPTION OF HYDROGEN MOLECULE ON MGO SURFACES STUDIED BY THE DENSITY-FUNCTIONAL METHOD, Journal of physical chemistry, 98(21), 1994, pp. 5487-5492
Authors:
WEI DQ
SALAHUB DR
Citation: Dq. Wei et Dr. Salahub, HYDRATED PROTON CLUSTERS AND SOLVENT EFFECTS ON THE PROTON-TRANSFER BARRIER - A DENSITY-FUNCTIONAL STUDY, The Journal of chemical physics, 101(9), 1994, pp. 7633-7642
Authors:
MARTINEZ A
VELA A
SALAHUB DR
Citation: A. Martinez et al., ALUMINUM CLUSTERS - A COMPARISON BETWEEN ALL-ELECTRON AND MODEL CORE POTENTIAL CALCULATIONS, The Journal of chemical physics, 101(12), 1994, pp. 10677-10685
Authors:
ERIKSSON LA
MALKINA OL
MALKIN VG
SALAHUB DR
Citation: La. Eriksson et al., THE HYPERFINE STRUCTURES OF SMALL RADICALS FROM DENSITY-FUNCTIONAL CALCULATIONS, The Journal of chemical physics, 100(7), 1994, pp. 5066-5075
Authors:
STIRLING A
PAPAI I
MINK J
SALAHUB DR
Citation: A. Stirling et al., DENSITY-FUNCTIONAL STUDY OF NITROGEN-OXIDES, The Journal of chemical physics, 100(4), 1994, pp. 2910-2923
Authors:
CASTRO M
SALAHUB DR
FOURNIER R
Citation: M. Castro et al., A DENSITY-FUNCTIONAL STUDY OF FECO, FECO-, AND FECO+, The Journal of chemical physics, 100(11), 1994, pp. 8233-8239
Authors:
ERIKSSON LA
MALKIN VG
MALKINA OL
SALAHUB DR
Citation: La. Eriksson et al., THE EFFECTS OF NONLOCAL GRADIENT CORRECTIONS IN DENSITY-FUNCTIONAL CALCULATIONS OF HYDROCARBON RADICAL HYPERFINE STRUCTURES, International journal of quantum chemistry, 52(4), 1994, pp. 879-901
Authors:
BROCLAWIK E
SALAHUB DR
Citation: E. Broclawik et Dr. Salahub, ON THE ELECTRONIC-STRUCTURE OF MOO - SPIN-POLARIZED DENSITY-FUNCTIONAL CALCULATIONS OF SPECTROSCOPIC PROPERTIES OF LOW-LYING QUINTET, TRIPLET, AND SEPTET STATES, International journal of quantum chemistry, 52(4), 1994, pp. 1017-1026
Authors:
PROYNOV EI
SALAHUB DR
Citation: Ei. Proynov et Dr. Salahub, ON THE APPLICABILITY OF THE SCREENED-COULOMB EXCHANGE MODEL IN KOHN-SHAM DENSITY-FUNCTIONAL STUDIES, International journal of quantum chemistry, 49(2), 1994, pp. 67-80
Authors:
SIROIS S
CASTRO M
SALAHUB DR
Citation: S. Sirois et al., A DENSITY-FUNCTIONAL STUDY OF THE INTERACTION OF CO2 WITH A PD ATOM, International journal of quantum chemistry, 1994, pp. 645-654
Authors:
PROYNOV EI
VELA A
SALAHUB DR
Citation: Ei. Proynov et al., NONLOCAL CORRELATION FUNCTIONAL INVOLVING THE LAPLACIAN OF THE DENSITY, Chemical physics letters, 230(4-5), 1994, pp. 419-428
Authors:
WEI DQ
SALAHUB DR
Citation: Dq. Wei et Dr. Salahub, A COMBINED DENSITY-FUNCTIONAL AND MOLECULAR-DYNAMICS SIMULATION OF A QUANTUM WATER MOLECULE IN AQUEOUS-SOLUTION, Chemical physics letters, 224(3-4), 1994, pp. 291-296
Authors:
MALKIN VG
MALKINA OL
SALAHUB DR
Citation: Vg. Malkin et al., CALCULATION OF SPIN-SPIN COUPLING-CONSTANTS USING DENSITY-FUNCTIONAL THEORY, Chemical physics letters, 221(1-2), 1994, pp. 91-99
Authors:
ROGEMOND F
CHERMETTE H
SALAHUB DR
Citation: F. Rogemond et al., ANALYSIS AND ASSIGNMENT OF THE OPTICAL-ABSORPTION TRANSITIONS IN CUCL2 WITH GAUSSIAN DENSITY-FUNCTIONAL CALCULATIONS, Chemical physics letters, 219(3-4), 1994, pp. 228-236
Authors:
MALKIN VG
MALKINA OL
CASIDA ME
SALAHUB DR
Citation: Vg. Malkin et al., NUCLEAR-MAGNETIC-RESONANCE SHIELDING TENSORS CALCULATED WITH A SUM-OVER-STATES DENSITY-FUNCTIONAL PERTURBATION-THEORY, Journal of the American Chemical Society, 116(13), 1994, pp. 5898-5908
Authors:
BROCLAWIK E
SALAHUB DR
Citation: E. Broclawik et Dr. Salahub, DENSITY-FUNCTIONAL THEORY AND QUANTUM-CHEMISTRY - METALS AND METAL-OXIDES, Journal of molecular catalysis, 82(2-3), 1993, pp. 117-129
Authors:
YE XM
KREUZER HJ
SALAHUB DR
Citation: Xm. Ye et al., THEORY OF FIELD ADSORPTION OF HYDROGEN, Applied surface science, 67(1-4), 1993, pp. 1-8
Authors:
PEDOCCHI L
RUSSO N
SALAHUB DR
Citation: L. Pedocchi et al., CORE-LEVEL SHIFTS FROM DENSITY-FUNCTIONAL COMPUTATIONS, Physical review. B, Condensed matter, 47(19), 1993, pp. 12992-12994
Authors:
CASTRO M
SALAHUB DR
Citation: M. Castro et Dr. Salahub, THEORETICAL-STUDY OF THE STRUCTURE AND BINDING OF IRON CLUSTERS - FE-N (N-LESS-THAN-OR-EQUAL-TO-5), Physical review. B, Condensed matter, 47(16), 1993, pp. 10955-10958
Authors:
PAPAI I
MINK J
FOURNIER R
SALAHUB DR
Citation: I. Papai et al., SINGLET-STATE AND TRIPLET-STATE NI(C2H4) - A DENSITY-FUNCTIONAL STUDY, Journal of physical chemistry, 97(39), 1993, pp. 9986-9991
Authors:
ERIKSSON LA
MALKIN VG
MALKINA OI
SALAHUB DR
Citation: La. Eriksson et al., DENSITY-FUNCTIONAL CALCULATIONS OF ISOTROPIC HYPERFINE COUPLING-CONSTANTS OF RADICAL CATIONS, The Journal of chemical physics, 99(12), 1993, pp. 9756-9763