AAAAAA
Results: 1-25/76
Authors:
GUO H
SALAHUB DR
Citation: H. Guo et Dr. Salahub, COOPERATIVE HYDROGEN-BONDING AND ENZYME CATALYSIS, ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 37(21), 1998, pp. 2985-2990
Authors:
MARTINEZ A
JAMORSKI C
MEDINA G
SALAHUB DR
Citation: A. Martinez et al., MOLECULAR VERSUS DISSOCIATIVE CHEMISORPTION OF NITRIC-OXIDE ON CO-2 AND CO-3 (NEUTRAL AND CATIONIC) - A DENSITY-FUNCTIONAL STUDY, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(24), 1998, pp. 4643-4651
Authors:
PROYNOV EI
SALAHUB DR
Citation: Ei. Proynov et Dr. Salahub, SIMPLE BUT EFFICIENT CORRELATION FUNCTIONAL FROM A MODEL PAIR-CORRELATION FUNCTION (VOL 49, PG 7874, 1994), Physical review. B, Condensed matter, 57(19), 1998, pp. 12616-12616
Authors:
DUARTE HA
PROYNOV E
SALAHUB DR
Citation: Ha. Duarte et al., DENSITY-FUNCTIONAL STUDY OF THE NO DIMER USING GGA AND LAP FUNCTIONALS, The Journal of chemical physics, 109(1), 1998, pp. 26-35
Authors:
DUARTE HA
SALAHUB DR
Citation: Ha. Duarte et Dr. Salahub, EMBEDDED-CLUSTER MODEL FOR CHEMISORPTION USING DENSITY-FUNCTIONAL CALCULATIONS - OXYGEN-ADSORPTION ON THE AL(100) SURFACE, The Journal of chemical physics, 108(2), 1998, pp. 743-756
Authors:
CASIDA ME
JAMORSKI C
CASIDA KC
SALAHUB DR
Citation: Me. Casida et al., MOLECULAR-EXCITATION ENERGIES TO HIGH-LYING BOUND-STATES FROM TIME-DEPENDENT DENSITY-FUNCTIONAL RESPONSE THEORY - CHARACTERIZATION AND CORRECTION OF THE TIME-DEPENDENT LOCAL-DENSITY APPROXIMATION IONIZATION THRESHOLD, The Journal of chemical physics, 108(11), 1998, pp. 4439-4449
Authors:
CASIDA ME
CASIDA KC
SALAHUB DR
Citation: Me. Casida et al., EXCITED-STATE POTENTIAL-ENERGY CURVES FROM TIME-DEPENDENT DENSITY-FUNCTIONAL THEORY - A CROSS-SECTION OF FORMALDEHYDES (1)A(1) MANIFOLD, International journal of quantum chemistry, 70(4-5), 1998, pp. 933-941
Authors:
ROCHEFORT A
SALAHUB DR
AVOURIS P
Citation: A. Rochefort et al., THE EFFECT OF STRUCTURAL DISTORTIONS ON THE ELECTRONIC-STRUCTURE OF CARBON NANOTUBES, Chemical physics letters, 297(1-2), 1998, pp. 45-50
Authors:
GRESH N
TIRABOSCHI G
SALAHUB DR
Citation: N. Gresh et al., CONFORMATIONAL PROPERTIES OF A MODEL ALANYL DIPEPTIDE AND OF ALANINE-DERIVED OLIGOPEPTIDES - EFFECTS OF SOLVATION IN WATER AND IN ORGANIC-SOLVENTS - A COMBINED SIBFA CONTINUUM REACTION FIELD, AB-INITIO SELF-CONSISTENT-FIELD, AND DENSITY-FUNCTIONAL THEORY INVESTIGATION/, Biopolymers, 45(6), 1998, pp. 405-425
Authors:
VALERIO G
GOURSOT A
VETRIVEL R
MALKINA O
MALKIN V
SALAHUB DR
Citation: G. Valerio et al., CALCULATION OF SI-29 AND AL-27 MAS NMR CHEMICAL-SHIFTS IN ZEOLITE-BETA USING DENSITY-FUNCTIONAL THEORY - CORRELATION WITH LATTICE STRUCTURE, Journal of the American Chemical Society, 120(44), 1998, pp. 11426-11431
Authors:
DUARTE HA
SALAHUB DR
Citation: Ha. Duarte et Dr. Salahub, NO NI, NO/NI-2, AND (NO)(2)/NI-2 INTERACTIONS - A DENSITY-FUNCTIONAL STUDY/, JOURNAL OF PHYSICAL CHEMISTRY B, 101(38), 1997, pp. 7464-7471
Authors:
LEBOEUF M
KOSTER AM
SALAHUB DR
Citation: M. Leboeuf et al., APPROXIMATION OF THE MOLECULAR ELECTROSTATIC POTENTIAL IN A GAUSSIAN DENSITY-FUNCTIONAL METHOD, Theoretical chemistry accounts, 96(1), 1997, pp. 23-30
Authors:
MARTINEZ A
KOSTER AM
SALAHUB DR
Citation: A. Martinez et al., REACTION OF A MO ATOM WITH H-2, N-2, AND O-2 - A DENSITY-FUNCTIONAL STUDY, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(8), 1997, pp. 1532-1541
Authors:
NGUYEN DT
SCHEINER AC
ANDZELM JW
SIROIS S
SALAHUB DR
HAGLER AT
Citation: Dt. Nguyen et al., A DENSITY-FUNCTIONAL STUDY OF THE GLYCINE MOLECULE - COMPARISON WITH POST-HARTREE-FOCK CALCULATIONS AND EXPERIMENT, Journal of computational chemistry, 18(13), 1997, pp. 1609-1631
Authors:
JAMORSKI C
MARTINEZ A
CASTRO M
SALAHUB DR
Citation: C. Jamorski et al., STRUCTURE AND PROPERTIES OF COBALT CLUSTERS UP TO THE TETRAMER - A DENSITY-FUNCTIONAL STUDY, Physical review. B, Condensed matter, 55(16), 1997, pp. 10905-10921
Authors:
SIROIS S
PROYNOV EI
NGUYEN DT
SALAHUB DR
Citation: S. Sirois et al., HYDROGEN-BONDING IN GLYCINE AND MALONALDEHYDE - PERFORMANCE OF THE LAP1 CORRELATION FUNCTIONAL, The Journal of chemical physics, 107(17), 1997, pp. 6770-6781
Authors:
BLANCHET C
DUARTE HA
SALAHUB DR
Citation: C. Blanchet et al., DENSITY-FUNCTIONAL STUDY OF MONONITROSYLS OF FIRST-ROW TRANSITION-METAL ATOMS, The Journal of chemical physics, 106(21), 1997, pp. 8778-8787
Authors:
WEI DQ
SALAHUB DR
Citation: Dq. Wei et Dr. Salahub, HYDRATED PROTON CLUSTERS - AB-INITIO MOLECULAR-DYNAMICS SIMULATION AND SIMULATED ANNEALING, The Journal of chemical physics, 106(14), 1997, pp. 6086-6094
Authors:
PROYNOV EI
SIROIS S
SALAHUB DR
Citation: Ei. Proynov et al., EXTENSION OF THE LAP FUNCTIONAL TO INCLUDE PARALLEL SPIN CORRELATION, International journal of quantum chemistry, 64(4), 1997, pp. 427-446
Authors:
MARTINEZ A
VELA A
SALAHUB DR
Citation: A. Martinez et al., ACHIEVING RELIABILITY OF CALCULATIONS FOR FLAT POTENTIAL SURFACES IN DENSITY-FUNCTIONAL THEORY - THE CASE OF AL-4 AND AL-4(+1), International journal of quantum chemistry, 63(2), 1997, pp. 301-311
Authors:
ERIKSSON LA
MALKINA OL
MALKIN VG
SALAHUB DR
Citation: La. Eriksson et al., INVESTIGATION OF MOSSBAUER PARAMETERS FOR A SET OF IODINE COMPOUNDS USING GRADIENT-CORRECTED DENSITY-FUNCTIONAL THEORY, International journal of quantum chemistry, 63(2), 1997, pp. 575-583
Authors:
YANG DS
ZGIERSKI MZ
BERCES A
HACKETT PA
MARTINEZ A
SALAHUB DR
Citation: Ds. Yang et al., THE STRUCTURE OF TRINIOBIUM DINITRIDE FROM ZERO ELECTRON KINETIC-ENERGY PHOTOELECTRON-SPECTROSCOPY AND DENSITY-FUNCTIONAL CALCULATIONS, Chemical physics letters, 277(1-3), 1997, pp. 71-78
STRUCTURE, BONDING, AND MAGNETISM OF SMALL FE-N, CO-N, AND NI-N, CLUSTERS, N-LESS-THAN-OR-EQUAL-TO-5
Authors:
CASTRO M
JAMORSKI C
SALAHUB DR
Citation: M. Castro et al., STRUCTURE, BONDING, AND MAGNETISM OF SMALL FE-N, CO-N, AND NI-N, CLUSTERS, N-LESS-THAN-OR-EQUAL-TO-5, Chemical physics letters, 271(1-3), 1997, pp. 133-142
Authors:
KAUPP M
MALKIN VG
MALKINA OL
SALAHUB DR
Citation: M. Kaupp et al., AB-INITIO ECP DFT CALCULATION AND INTERPRETATION OF CARBON AND OXYGENNMR CHEMICAL-SHIFT TENSORS IN TRANSITION-METAL CARBONYL-COMPLEXES/, Chemistry, 2(1), 1996, pp. 24-30
Authors:
ROCHEFORT A
MCBREEN PH
SALAHUB DR
Citation: A. Rochefort et al., BOND SELECTIVITY IN THE DISSOCIATIVE ADSORPTION OF C-CH2N2 ON SINGLE-CRYSTALS - A COMPARATIVE DFT-LSD INVESTIGATION FOR PD(110) AND CU(110), Surface science, 347(1-2), 1996, pp. 11-24