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Results: 1-19 |
Results: 19
PERFORMANCE OF DENSITY-FUNCTIONAL THEORY ON THE POTENTIAL-ENERGY SURFACE OF THE H+OCS SYSTEM
Authors: RICE BM PAI SV CHABALOWSKI CF
Citation: Bm. Rice et al., PERFORMANCE OF DENSITY-FUNCTIONAL THEORY ON THE POTENTIAL-ENERGY SURFACE OF THE H+OCS SYSTEM, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(35), 1998, pp. 6950-6956
INVESTIGATION OF THE CH3CN-CO2 POTENTIAL-ENERGY SURFACE USING SYMMETRY-ADAPTED PERTURBATION-THEORY
Authors: WILLIAMS HL RICE BM CHABALOWSKI CF
Citation: Hl. Williams et al., INVESTIGATION OF THE CH3CN-CO2 POTENTIAL-ENERGY SURFACE USING SYMMETRY-ADAPTED PERTURBATION-THEORY, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(35), 1998, pp. 6981-6992
AB-INITIO POTENTIAL-ENERGY SURFACE FOR H- EXTENDED BASIS-SETS AND CORRELATION TREATMENT (VOL 98, PG 9488, 1994)(OCS REACTIONS )
Authors: RICE BM CHABALOWSKI CF
Citation: Bm. Rice et Cf. Chabalowski, AB-INITIO POTENTIAL-ENERGY SURFACE FOR H- EXTENDED BASIS-SETS AND CORRELATION TREATMENT (VOL 98, PG 9488, 1994)(OCS REACTIONS ), The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 102(21), 1998, pp. 3847-3847
A SEMICLASSICAL STUDY OF TUNNELING EFFECTS IN AZIRIDINE
Authors: GUO Y WILSON AK CHABALOWSKI CF THOMPSON DL
Citation: Y. Guo et al., A SEMICLASSICAL STUDY OF TUNNELING EFFECTS IN AZIRIDINE, The Journal of chemical physics, 109(21), 1998, pp. 9258-9262
AN AB-INITIO QCISD STUDY OF THE POTENTIAL-ENERGY SURFACE FOR THE REACTION HNO-]N2O+OH(NO)
Authors: BUNTE SW RICE BM CHABALOWSKI CF
Citation: Sw. Bunte et al., AN AB-INITIO QCISD STUDY OF THE POTENTIAL-ENERGY SURFACE FOR THE REACTION HNO-]N2O+OH(NO), The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(49), 1997, pp. 9430-9438
AB-INITIO AND NONLOCAL DENSITY-FUNCTIONAL STUDY OF 1,3,5-TRINITRO-S-TRIAZINE (RDX) CONFORMERS
Authors: RICE BM CHABALOWSKI CF
Citation: Bm. Rice et Cf. Chabalowski, AB-INITIO AND NONLOCAL DENSITY-FUNCTIONAL STUDY OF 1,3,5-TRINITRO-S-TRIAZINE (RDX) CONFORMERS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(46), 1997, pp. 8720-8726
AB-INITIO AND DFT POTENTIAL-ENERGY SURFACES FOR CYANURIC CHLORIDE REACTIONS
Authors: PAI SV CHABALOWSKI CF RICE BM
Citation: Sv. Pai et al., AB-INITIO AND DFT POTENTIAL-ENERGY SURFACES FOR CYANURIC CHLORIDE REACTIONS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(18), 1997, pp. 3400-3407
COMPARATIVE-STUDY OF NONLOCAL DENSITY-FUNCTIONAL THEORY AND AB-INITIOMETHODS - THE POTENTIAL-ENERGY SURFACE OF SYM-TRIAZINE REACTIONS
Authors: PAI SV CHABALOWSKI CF RICE BM
Citation: Sv. Pai et al., COMPARATIVE-STUDY OF NONLOCAL DENSITY-FUNCTIONAL THEORY AND AB-INITIOMETHODS - THE POTENTIAL-ENERGY SURFACE OF SYM-TRIAZINE REACTIONS, Journal of physical chemistry, 100(38), 1996, pp. 15368-15382
AN AB-INITIO STUDY OF THE STRUCTURES OF CYCLIC N4O2
Authors: MANAA MR CHABALOWSKI CF
Citation: Mr. Manaa et Cf. Chabalowski, AN AB-INITIO STUDY OF THE STRUCTURES OF CYCLIC N4O2, Journal of physical chemistry, 100(2), 1996, pp. 611-615
AB-INITIO STUDY OF REACTIONS OF SYM-TRIAZINE
Authors: PAI SV CHABALOWSKI CF RICE BM
Citation: Sv. Pai et al., AB-INITIO STUDY OF REACTIONS OF SYM-TRIAZINE, Journal of physical chemistry, 100(14), 1996, pp. 5681-5689
THEORETICAL CALCULATION OF VIBRATIONAL CIRCULAR-DICHROISM SPECTRA
Authors: STEPHENS PJ DEVLIN FJ ASHVAR CS CHABALOWSKI CF FRISCH MJ
Citation: Pj. Stephens et al., THEORETICAL CALCULATION OF VIBRATIONAL CIRCULAR-DICHROISM SPECTRA, Faraday discussions, (99), 1994, pp. 103-119
AB-INITIO CALCULATION OF VIBRATIONAL ABSORPTION AND CIRCULAR-DICHROISM SPECTRA USING DENSITY-FUNCTIONAL FORCE-FIELDS
Authors: STEPHENS PJ DEVLIN FJ CHABALOWSKI CF FRISCH MJ
Citation: Pj. Stephens et al., AB-INITIO CALCULATION OF VIBRATIONAL ABSORPTION AND CIRCULAR-DICHROISM SPECTRA USING DENSITY-FUNCTIONAL FORCE-FIELDS, Journal of physical chemistry, 98(45), 1994, pp. 11623-11627
AB-INITIO POTENTIAL-ENERGY SURFACE FOR H- EXTENDED BASIS-SETS AND CORRELATION TREATMENT(OCS REACTIONS )
Authors: RICE BM CHABALOWSKI CF
Citation: Bm. Rice et Cf. Chabalowski, AB-INITIO POTENTIAL-ENERGY SURFACE FOR H- EXTENDED BASIS-SETS AND CORRELATION TREATMENT(OCS REACTIONS ), Journal of physical chemistry, 98(38), 1994, pp. 9488-9497
QUANTUM-CHEMICAL STUDY OF THE POTENTIAL-ENERGY CURVES AND ELECTRONIC-TRANSITION STRENGTHS IN HCL, XECL, AND HCL+XE
Authors: ADAMS GF CHABALOWSKI CF
Citation: Gf. Adams et Cf. Chabalowski, QUANTUM-CHEMICAL STUDY OF THE POTENTIAL-ENERGY CURVES AND ELECTRONIC-TRANSITION STRENGTHS IN HCL, XECL, AND HCL+XE, Journal of physical chemistry, 98(23), 1994, pp. 5878-5890
AB-INITIO CALCULATION OF VIBRATIONAL CIRCULAR-DICHROISM SPECTRA USINGLARGE BASIS-SET MP2 FORCE-FIELDS
Authors: STEPHENS PJ CHABALOWSKI CF DEVLIN FJ JALKANEN KJ
Citation: Pj. Stephens et al., AB-INITIO CALCULATION OF VIBRATIONAL CIRCULAR-DICHROISM SPECTRA USINGLARGE BASIS-SET MP2 FORCE-FIELDS, Chemical physics letters, 225(1-3), 1994, pp. 247-257
ABINITIO CALCULATION OF VIBRATIONAL CIRCULAR-DICHROISM SPECTRA USING ACCURATE POST-SELF-CONSISTENT-FIELD FORCE-FIELDS - TRANS-2,3-DIDEUTERIOOXIRANE
Authors: STEPHENS PJ JALKANEN KJ DEVLIN FJ CHABALOWSKI CF
Citation: Pj. Stephens et al., ABINITIO CALCULATION OF VIBRATIONAL CIRCULAR-DICHROISM SPECTRA USING ACCURATE POST-SELF-CONSISTENT-FIELD FORCE-FIELDS - TRANS-2,3-DIDEUTERIOOXIRANE, Journal of physical chemistry, 97(23), 1993, pp. 6107-6110
ABINITIO STUDY OF THE WEAKLY BONDED CO-CL2 COMPLEX
Authors: BUNTE SW CHABALOWSKI CF WITTIG C BEAUDET RA
Citation: Sw. Bunte et al., ABINITIO STUDY OF THE WEAKLY BONDED CO-CL2 COMPLEX, Journal of physical chemistry, 97(22), 1993, pp. 5864-5867
REACTION FIELD CALCULATION OF THE SPECTRAL SHIFTS OF INDOLE
Authors: CHABALOWSKI CF GARMER DR JENSEN JO KRAUSS M
Citation: Cf. Chabalowski et al., REACTION FIELD CALCULATION OF THE SPECTRAL SHIFTS OF INDOLE, Journal of physical chemistry, 97(18), 1993, pp. 4608-4613
AB-INITIO POTENTIAL-ENERGY SURFACE FOR THE H+OCS REACTION
Authors: RICE BM CARTLAND HE CHABALOWSKI CF
Citation: Bm. Rice et al., AB-INITIO POTENTIAL-ENERGY SURFACE FOR THE H+OCS REACTION, Chemical physics letters, 211(4-5), 1993, pp. 283-292
Risultati: 1-19 |