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Results: 1-25 | 26-36
Results: 1-25/36
A UNIVERSAL BASIS-SET FOR HIGH-PRECISION MOLECULAR ELECTRONIC-STRUCTURE STUDIES - CORRELATION-EFFECTS IN THE GROUND-STATES OF N-2, CO, BF AND NO+
Authors: MONCRIEFF D WILSON S
Citation: D. Moncrieff et S. Wilson, A UNIVERSAL BASIS-SET FOR HIGH-PRECISION MOLECULAR ELECTRONIC-STRUCTURE STUDIES - CORRELATION-EFFECTS IN THE GROUND-STATES OF N-2, CO, BF AND NO+, Journal of physics. B, Atomic molecular and optical physics, 31(17), 1998, pp. 3819-3841
WEAKLY BONDED LEWIS BASE ADDUCTS OF PLUMBOCENE AND STANNOCENE - A SYNTHETIC AND CALCULATIONAL STUDY
Authors: ARMSTRONG DR BESWICK MA CROMHOUT NL HARMER CN MONCRIEFF D RUSSELL CA RAITHBY PR STEINER A WHEATLEY AEH WRIGHT DS
Citation: Dr. Armstrong et al., WEAKLY BONDED LEWIS BASE ADDUCTS OF PLUMBOCENE AND STANNOCENE - A SYNTHETIC AND CALCULATIONAL STUDY, Organometallics, 17(15), 1998, pp. 3176-3181
A COMPARISON OF FINITE BASIS-SET AND FINITE-DIFFERENCE HARTREE-FOCK CALCULATIONS FOR THE INF AND TLF MOLECULES
Authors: MONCRIEFF D KOBUS J WILSON S
Citation: D. Moncrieff et al., A COMPARISON OF FINITE BASIS-SET AND FINITE-DIFFERENCE HARTREE-FOCK CALCULATIONS FOR THE INF AND TLF MOLECULES, Molecular physics, 93(5), 1998, pp. 713-725
THERMALLY-INDUCED CYCLODEHYDROGENATION OF BIARYLS - A SIMPLE RADICAL REACTION OR A SEQUENCE OF REARRANGEMENTS
Authors: CIOSLOWSKI J PISKORZ P MONCRIEFF D
Citation: J. Cioslowski et al., THERMALLY-INDUCED CYCLODEHYDROGENATION OF BIARYLS - A SIMPLE RADICAL REACTION OR A SEQUENCE OF REARRANGEMENTS, Journal of organic chemistry, 63(12), 1998, pp. 4051-4054
ELECTRONIC-STRUCTURE STUDIES OF 1,2-DIDEHYDROGENATION OF ARENES AND REARRANGEMENT OF ARYNES TO ANNELATED CYCLOPENTADIENYLIDENECARBENE
Authors: CIOSLOWSKI J PISKORZ P MONCRIEFF D
Citation: J. Cioslowski et al., ELECTRONIC-STRUCTURE STUDIES OF 1,2-DIDEHYDROGENATION OF ARENES AND REARRANGEMENT OF ARYNES TO ANNELATED CYCLOPENTADIENYLIDENECARBENE, Journal of the American Chemical Society, 120(8), 1998, pp. 1695-1700
ENERGETICS OF THE HOMOLYTIC C-H AND C-CL BOND CLEAVAGES IN POLYCHLOROBENZENES - THE ROLE OF ELECTRONIC AND STERIC EFFECTS
Authors: CIOSLOWSKI J LIU GH MONCRIEFF D
Citation: J. Cioslowski et al., ENERGETICS OF THE HOMOLYTIC C-H AND C-CL BOND CLEAVAGES IN POLYCHLOROBENZENES - THE ROLE OF ELECTRONIC AND STERIC EFFECTS, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(5), 1997, pp. 957-960
PADDLE-WHEEL TRIS(CYCLOPENTADIENYL)TIN(II) AND TRIS(CYCLOPENTADIENYL)LEAD(II) COMPLEXES - SYNTHESES, STRUCTURES, AND MODEL MO CALCULATIONS
Authors: ARMSTRONG DR DUER MJ DAVIDSON MG MONCRIEFF D RUSSELL CA STOURTON C STEINER A STALKE D WRIGHT DS
Citation: Dr. Armstrong et al., PADDLE-WHEEL TRIS(CYCLOPENTADIENYL)TIN(II) AND TRIS(CYCLOPENTADIENYL)LEAD(II) COMPLEXES - SYNTHESES, STRUCTURES, AND MODEL MO CALCULATIONS, Organometallics, 16(15), 1997, pp. 3340-3351
VISUALIZATION OF DEFICIENCIES IN APPROXIMATE MOLECULAR WAVE-FUNCTIONS- THE ORBITAL AMPLITUDE DIFFERENCE FUNCTION FOR THE MATRIX HARTREE-FOCK DESCRIPTION OF THE GROUND-STATE OF THE BORON FLUORIDE MOLECULE
Authors: KOBUS J MONCRIEFF D WILSON S
Citation: J. Kobus et al., VISUALIZATION OF DEFICIENCIES IN APPROXIMATE MOLECULAR WAVE-FUNCTIONS- THE ORBITAL AMPLITUDE DIFFERENCE FUNCTION FOR THE MATRIX HARTREE-FOCK DESCRIPTION OF THE GROUND-STATE OF THE BORON FLUORIDE MOLECULE, Molecular physics, 92(6), 1997, pp. 1015-1028
THERMOCHEMISTRY OF HOMOLYTIC C-C, C-H, AND C-CL BOND DISSOCIATIONS INPOLYCHLOROETHANES - BENCHMARK ELECTRONIC-STRUCTURE CALCULATIONS
Authors: CIOSLOWSKI J LIU GH MONCRIEFF D
Citation: J. Cioslowski et al., THERMOCHEMISTRY OF HOMOLYTIC C-C, C-H, AND C-CL BOND DISSOCIATIONS INPOLYCHLOROETHANES - BENCHMARK ELECTRONIC-STRUCTURE CALCULATIONS, Journal of the American Chemical Society, 119(47), 1997, pp. 11452-11457
ON THE ACCURACY OF THE ALGEBRAIC-APPROXIMATION IN MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS .6. MATRIX HARTREE-FOCK AND MANY-BODY PERTURBATION-THEORY CALCULATIONS FOR THE GROUND-STATE OF THE WATER MOLECULE
Authors: MONCRIEFF D WILSON S
Citation: D. Moncrieff et S. Wilson, ON THE ACCURACY OF THE ALGEBRAIC-APPROXIMATION IN MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS .6. MATRIX HARTREE-FOCK AND MANY-BODY PERTURBATION-THEORY CALCULATIONS FOR THE GROUND-STATE OF THE WATER MOLECULE, Journal of physics. B, Atomic molecular and optical physics, 29(24), 1996, pp. 6009-6029
ON THE ACCURACY OF THE ALGEBRAIC-APPROXIMATION IN MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS .5. ELECTRON CORRELATION IN THE GROUND-STATE OF THE NITROGEN MOLECULE
Authors: MONCRIEFF D WILSON S
Citation: D. Moncrieff et S. Wilson, ON THE ACCURACY OF THE ALGEBRAIC-APPROXIMATION IN MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS .5. ELECTRON CORRELATION IN THE GROUND-STATE OF THE NITROGEN MOLECULE, Journal of physics. B, Atomic molecular and optical physics, 29(12), 1996, pp. 2425-2451
HETEROGENEOUS COMPUTING MACHINES AND AMDAHLS LAW
Authors: MONCRIEFF D OVERILL RE WILSON S
Citation: D. Moncrieff et al., HETEROGENEOUS COMPUTING MACHINES AND AMDAHLS LAW, Parallel computing, 22(3), 1996, pp. 407-413
REGULARITIES IN ENERGIES AND GEOMETRIES OF BIARYLS - AN AB-INITIO ELECTRONIC-STRUCTURE STUDY
Authors: CIOSLOWSKI J PISKORZ P LIU GH MONCRIEFF D
Citation: J. Cioslowski et al., REGULARITIES IN ENERGIES AND GEOMETRIES OF BIARYLS - AN AB-INITIO ELECTRONIC-STRUCTURE STUDY, Journal of physical chemistry, 100(50), 1996, pp. 19333-19335
NONCLASSICAL ARYL RADICALS - INTERMEDIATES OR TRANSITION-STATES FOR THE HYDROGEN SHIFT REACTIONS
Authors: CIOSLOWSKI J LIU GH MONCRIEFF D
Citation: J. Cioslowski et al., NONCLASSICAL ARYL RADICALS - INTERMEDIATES OR TRANSITION-STATES FOR THE HYDROGEN SHIFT REACTIONS, Journal of organic chemistry, 61(12), 1996, pp. 4111-4114
A NOTE ON LARGE CORRELATION-CONSISTENT GAUSSIAN-BASIS SETS
Authors: WILSON S MONCRIEFF D
Citation: S. Wilson et D. Moncrieff, A NOTE ON LARGE CORRELATION-CONSISTENT GAUSSIAN-BASIS SETS, The Journal of chemical physics, 105(8), 1996, pp. 3336-3337
A UNIVERSAL BASIS-SET FOR HIGH-PRECISION ELECTRONIC-STRUCTURE STUDIES
Authors: MONCRIEFF D KOBUS J WILSON S
Citation: D. Moncrieff et al., A UNIVERSAL BASIS-SET FOR HIGH-PRECISION ELECTRONIC-STRUCTURE STUDIES, Journal of physics. B, Atomic molecular and optical physics, 28(20), 1995, pp. 4555-4557
ON THE ACCURACY OF THE ALGEBRAIC-APPROXIMATION IN MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS .4. AN APPLICATION TO A POLYATOMIC MOLECULE -THE CO2 MOLECULE IN THE HARTREE-FOCK APPROXIMATION
Authors: MONCRIEFF D WILSON S
Citation: D. Moncrieff et S. Wilson, ON THE ACCURACY OF THE ALGEBRAIC-APPROXIMATION IN MOLECULAR ELECTRONIC-STRUCTURE CALCULATIONS .4. AN APPLICATION TO A POLYATOMIC MOLECULE -THE CO2 MOLECULE IN THE HARTREE-FOCK APPROXIMATION, Journal of physics. B, Atomic molecular and optical physics, 28(18), 1995, pp. 4007-4013
THE FIRST UNAMBIGUOUS CHARACTERIZATION OF A NEUTRAL PHOSPHORUS YLIDE-LITHIUM COMPLES - ISOLATION, STRUCTURE, AND AB-INITIO INVESTIGATIONS OF [(PHCH(2))(2)NLI.CH(2)PPH(3)](2)
Authors: ARMSTRONG DR DAVIDSON MG MONCRIEFF D
Citation: Dr. Armstrong et al., THE FIRST UNAMBIGUOUS CHARACTERIZATION OF A NEUTRAL PHOSPHORUS YLIDE-LITHIUM COMPLES - ISOLATION, STRUCTURE, AND AB-INITIO INVESTIGATIONS OF [(PHCH(2))(2)NLI.CH(2)PPH(3)](2), Angewandte Chemie, International Edition in English, 34(4), 1995, pp. 478-481
ALPHA(CRITICAL) FOR PARALLEL PROCESSORS
Authors: MONCRIEFF D OVERILL RE WILSON S
Citation: D. Moncrieff et al., ALPHA(CRITICAL) FOR PARALLEL PROCESSORS, Parallel computing, 21(3), 1995, pp. 467-471
A COMPARISON OF FINITE BASIS-SET AND FINITE-DIFFERENCE HARTREE-FOCK CALCULATIONS FOR THE BF, ALF AND GAF MOLECULES
Authors: KOBUS J MONCRIEFF D WILSON S
Citation: J. Kobus et al., A COMPARISON OF FINITE BASIS-SET AND FINITE-DIFFERENCE HARTREE-FOCK CALCULATIONS FOR THE BF, ALF AND GAF MOLECULES, Molecular physics, 86(6), 1995, pp. 1315-1330
DISTRIBUTED GAUSSIAN-BASIS SETS - DESCRIPTION OF THE HARTREE-FOCK GROUND-STATE ENERGIES OF N-2, CO AND BF USING S-TYPE AND P-TYPE GAUSSIAN FUNCTIONS
Authors: MONCRIEFF D WILSON S
Citation: D. Moncrieff et S. Wilson, DISTRIBUTED GAUSSIAN-BASIS SETS - DESCRIPTION OF THE HARTREE-FOCK GROUND-STATE ENERGIES OF N-2, CO AND BF USING S-TYPE AND P-TYPE GAUSSIAN FUNCTIONS, Molecular physics, 85(1), 1995, pp. 103-120
THE NEXT HOMOLOG OF THE BIS(CYCLOPENTADIENYL)THALLATE ANION - SYNTHESIS AND X-RAY STRUCTURE DETERMINATION OF -C5H5)TL(ETA(5)-C5H(5))]-[LI(12-CROWN-4)(2)](+)THF
Authors: ARMSTRONG DR EDWARDS AJ MONCRIEFF D PAVER MA RAITHBY PR RENNIE MA RUSSELL CA WRIGHT DS
Citation: Dr. Armstrong et al., THE NEXT HOMOLOG OF THE BIS(CYCLOPENTADIENYL)THALLATE ANION - SYNTHESIS AND X-RAY STRUCTURE DETERMINATION OF -C5H5)TL(ETA(5)-C5H(5))]-[LI(12-CROWN-4)(2)](+)THF, Journal of the Chemical Society, Chemical Communications, (9), 1995, pp. 927-928
A COMPARISON OF FINITE-DIFFERENCE AND FINITE BASIS-SET HARTREE-FOCK CALCULATIONS FOR THE GROUND-STATE POTENTIAL-ENERGY CURVE OF CO
Authors: KOBUS J MONCRIEFF D WILSON S
Citation: J. Kobus et al., A COMPARISON OF FINITE-DIFFERENCE AND FINITE BASIS-SET HARTREE-FOCK CALCULATIONS FOR THE GROUND-STATE POTENTIAL-ENERGY CURVE OF CO, Journal of physics. B, Atomic molecular and optical physics, 27(21), 1994, pp. 5139-5147
A COMPARISON OF FINITE BASIS-SET AND FINITE-DIFFERENCE METHODS FOR THE GROUND-STATE OF THE CS MOLECULE
Authors: KOBUS J MONCRIEFF D WILSON S
Citation: J. Kobus et al., A COMPARISON OF FINITE BASIS-SET AND FINITE-DIFFERENCE METHODS FOR THE GROUND-STATE OF THE CS MOLECULE, Journal of physics. B, Atomic molecular and optical physics, 27(14), 1994, pp. 2867-2875
A UNIVERSAL BASIS-SET FOR HIGH-PRECISION MOLECULAR ELECTRONIC-STRUCTURE STUDIES
Authors: MONCRIEFF D WILSON S
Citation: D. Moncrieff et S. Wilson, A UNIVERSAL BASIS-SET FOR HIGH-PRECISION MOLECULAR ELECTRONIC-STRUCTURE STUDIES, Journal of physics. B, Atomic molecular and optical physics, 27(1), 1994, pp. 1-13
Risultati: 1-25 | 26-36