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Results: 1-23 |
Results: 23
HALOGEN NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS - COMPARISON OF AB-INITIO CALCULATIONS WHICH INCLUDE CORRELATION, WITH EXPERIMENT
Authors: PALMER MH BLAIRFISH JA SHERWOOD P GUEST MF
Citation: Mh. Palmer et al., HALOGEN NUCLEAR-QUADRUPOLE COUPLING-CONSTANTS - COMPARISON OF AB-INITIO CALCULATIONS WHICH INCLUDE CORRELATION, WITH EXPERIMENT, Zeitschrift fur Naturforschung. A, A journal of physical sciences, 53(6-7), 1998, pp. 383-395
THE ELECTRONIC STATES OF PYRROLE STUDIED BY OPTICAL (VUV) ABSORPTION,NEAR-THRESHOLD ELECTRON-ENERGY-LOSS (EEL) SPECTROSCOPY AND AB-INITIO MULTIREFERENCE CONFIGURATION-INTERACTION CALCULATIONS
Authors: PALMER MH WALKER IC GUEST MF
Citation: Mh. Palmer et al., THE ELECTRONIC STATES OF PYRROLE STUDIED BY OPTICAL (VUV) ABSORPTION,NEAR-THRESHOLD ELECTRON-ENERGY-LOSS (EEL) SPECTROSCOPY AND AB-INITIO MULTIREFERENCE CONFIGURATION-INTERACTION CALCULATIONS, Chemical physics, 238(2), 1998, pp. 179-199
THE ELECTRONIC STATES AND MOLECULAR-PROPERTIES OF 1,2,3-TRIAZINE STUDIED BY VUV ABSORPTION, NEAR-THRESHOLD ELECTRON-ENERGY-LOSS SPECTROSCOPY AND AB-INITIO MULTIREFERENCE CONFIGURATION-INTERACTION STUDIES
Authors: PALMER MH MCNAB H WALKER IC GUEST MF MACDONALD M SIGGEL MRF
Citation: Mh. Palmer et al., THE ELECTRONIC STATES AND MOLECULAR-PROPERTIES OF 1,2,3-TRIAZINE STUDIED BY VUV ABSORPTION, NEAR-THRESHOLD ELECTRON-ENERGY-LOSS SPECTROSCOPY AND AB-INITIO MULTIREFERENCE CONFIGURATION-INTERACTION STUDIES, Chemical physics, 228(1-3), 1998, pp. 39-59
3-METHYLTHIO-1,2,4-TRIAZINE - A COMPARISON OF EXPERIMENTAL AND THEORETICAL STRUCTURES
Authors: PALMER MH PARSONS S SMITH S BLAKE AJ GUEST MF
Citation: Mh. Palmer et al., 3-METHYLTHIO-1,2,4-TRIAZINE - A COMPARISON OF EXPERIMENTAL AND THEORETICAL STRUCTURES, Acta crystallographica. Section C, Crystal structure communications, 54, 1998, pp. 550-553
THE MOLECULAR AND ELECTRONIC STATES OF 1,2,4,5-TETRAZINE STUDIED BY VUV ABSORPTION, NEAR-THRESHOLD ELECTRON-ENERGY-LOSS SPECTROSCOPY AND AB-INITIO MULTIREFERENCE CONFIGURATION-INTERACTION STUDIES
Authors: PALMER MH MCNAB H REED D POLLACCHI A WALKER IC GUEST MF SIGGEL MRF
Citation: Mh. Palmer et al., THE MOLECULAR AND ELECTRONIC STATES OF 1,2,4,5-TETRAZINE STUDIED BY VUV ABSORPTION, NEAR-THRESHOLD ELECTRON-ENERGY-LOSS SPECTROSCOPY AND AB-INITIO MULTIREFERENCE CONFIGURATION-INTERACTION STUDIES, Chemical physics, 214(2-3), 1997, pp. 191-211
THEORETICAL-STUDY OF THE METATHESIS-LIKE REACTION BETWEEN DITUNGSTEN HEXAALKOXIDES AND ALKYNES
Authors: FANTACCI S RE N ROSI M SGAMELLOTTI A GUEST MF SHERWOOD P FLORIANI C
Citation: S. Fantacci et al., THEORETICAL-STUDY OF THE METATHESIS-LIKE REACTION BETWEEN DITUNGSTEN HEXAALKOXIDES AND ALKYNES, Journal of the Chemical Society. Dalton transactions, (20), 1997, pp. 3845-3852
HPCI IN THE UK - FROM ACADEMIC RESEARCH TO INDUSTRIAL-PROCESS
Authors: ALLAN RJ KLEESE K BUSH IJ SUNDERLAND A GUEST MF
Citation: Rj. Allan et al., HPCI IN THE UK - FROM ACADEMIC RESEARCH TO INDUSTRIAL-PROCESS, Supercomputer, 13(3-4), 1997, pp. 4-22
A COMBINED DENSITY-FUNCTIONAL THEORY MOLECULAR MECHANICS FORMALISM AND ITS APPLICATION TO SMALL WATER CLUSTERS
Authors: LONG XP NICHOLAS JB GUEST MF ORNSTEIN RL
Citation: Xp. Long et al., A COMBINED DENSITY-FUNCTIONAL THEORY MOLECULAR MECHANICS FORMALISM AND ITS APPLICATION TO SMALL WATER CLUSTERS, Journal of molecular structure, 412(1-2), 1997, pp. 121-133
TOWARD HIGH-PERFORMANCE COMPUTATIONAL CHEMISTRY .2. A SCALABLE SELF-CONSISTENT-FIELD PROGRAM
Authors: HARRISON RJ GUEST MF KENDALL RA BERNHOLDT DE WONG AT STAVE M ANCHELL JL HESS AC LITTLEFIELD RJ FANN GL NIEPLOCHA J THOMAS GS ELWOOD D TILSON JL SHEPARD RL WAGNER AF FOSTER IT LUSK E STEVENS R
Citation: Rj. Harrison et al., TOWARD HIGH-PERFORMANCE COMPUTATIONAL CHEMISTRY .2. A SCALABLE SELF-CONSISTENT-FIELD PROGRAM, Journal of computational chemistry, 17(1), 1996, pp. 124-132
HIGH-PERFORMANCE COMPUTING IN CHEMISTRY - NW CHEM
Authors: GUEST MF APRA E BERNHOLDT DE FRUCHTL HA HARRISON RJ KENDALL RA KUTTEH RA LONG X NICHOLAS JB NICHOLS JA TAYLOR HL WONG AT FANN GI LITTLEFIELD RJ NIEPLOCHA J
Citation: Mf. Guest et al., HIGH-PERFORMANCE COMPUTING IN CHEMISTRY - NW CHEM, Future generations computer systems, 12(4), 1996, pp. 273-289
SIH STRETCHING FREQUENCIES IN CHLORODISILANES AND AB-INITIO CALCULATIONS OF GEOMETRY, STRETCHING FREQUENCY, VIBRATIONAL INTENSITY AND MULLIKEN AND KING EFFECTIVE ATOMIC CHARGES
Authors: MCKEAN DC PALMER MH GUEST MF
Citation: Dc. Mckean et al., SIH STRETCHING FREQUENCIES IN CHLORODISILANES AND AB-INITIO CALCULATIONS OF GEOMETRY, STRETCHING FREQUENCY, VIBRATIONAL INTENSITY AND MULLIKEN AND KING EFFECTIVE ATOMIC CHARGES, Journal of molecular structure, 376, 1996, pp. 289-303
AB-INITIO CALCULATIONS OF VIBRATIONAL PROPERTIES AND CONFORMER STABILITIES IN 1,2-SI2H4CL2, 1,1,2-SI2H3CL3 AND 1,1,1-SI2H3CL3, AND COMPARISONS WITH OBSERVED INFRARED AND RAMAN SPECTRAL
Authors: MCKEAN DC PALMER MH EDWARDS HGM LEWIS IR GUEST MF
Citation: Dc. Mckean et al., AB-INITIO CALCULATIONS OF VIBRATIONAL PROPERTIES AND CONFORMER STABILITIES IN 1,2-SI2H4CL2, 1,1,2-SI2H3CL3 AND 1,1,1-SI2H3CL3, AND COMPARISONS WITH OBSERVED INFRARED AND RAMAN SPECTRAL, Journal of molecular structure, 376, 1996, pp. 305-315
AB-INITIO PREDICTIONS OF STRUCTURAL AND OPTICAL-RESPONSE PROPERTIES OF NA-N(- INTERPRETATION OF DEPLETION SPECTRA AT LOW-TEMPERATURE() CLUSTERS )
Authors: BONACICKOUTECKY V PITTNER J FUCHS C FANTUCCI P GUEST MF KOUTECKY J
Citation: V. Bonacickoutecky et al., AB-INITIO PREDICTIONS OF STRUCTURAL AND OPTICAL-RESPONSE PROPERTIES OF NA-N(- INTERPRETATION OF DEPLETION SPECTRA AT LOW-TEMPERATURE() CLUSTERS ), The Journal of chemical physics, 104(4), 1996, pp. 1427-1440
AB-INITIO HARTREE-FOCK MOLECULAR-DYNAMICS WITH PARALLEL-PROCESSING - APPLICATION TO SMALL NEUTRAL AND CHARGED LI-N CLUSTERS
Authors: FANTUCCI P BONACICKOUTECKY V JELLINEK J WIECHERT M HARRISON RJ GUEST MF
Citation: P. Fantucci et al., AB-INITIO HARTREE-FOCK MOLECULAR-DYNAMICS WITH PARALLEL-PROCESSING - APPLICATION TO SMALL NEUTRAL AND CHARGED LI-N CLUSTERS, Chemical physics letters, 250(1), 1996, pp. 47-58
THE ELECTRONIC STATES OF THE AZINES .7. 1,2,4-TRIAZINE, STUDIED BY PHOTON-ABSORPTION, NEAR-THRESHOLD ELECTRON-ENERGY-LOSS SPECTROSCOPY AND AB-INITIO MULTIREFERENCE CONFIGURATION-INTERACTION CALCULATIONS
Authors: PALMER MH WALKER IC GUEST MF SIGGEL MRF
Citation: Mh. Palmer et al., THE ELECTRONIC STATES OF THE AZINES .7. 1,2,4-TRIAZINE, STUDIED BY PHOTON-ABSORPTION, NEAR-THRESHOLD ELECTRON-ENERGY-LOSS SPECTROSCOPY AND AB-INITIO MULTIREFERENCE CONFIGURATION-INTERACTION CALCULATIONS, Chemical physics, 201(2-3), 1995, pp. 381-391
THE ELECTRONIC STATES OF FURAN STUDIED BY VUV ABSORPTION, NEAR-THRESHOLD ELECTRON-ENERGY-LOSS SPECTROSCOPY AND AB-INITIO MULTIREFERENCE CONFIGURATION-INTERACTION CALCULATIONS
Authors: PALMER MH WALKER IC BALLARD CC GUEST MF
Citation: Mh. Palmer et al., THE ELECTRONIC STATES OF FURAN STUDIED BY VUV ABSORPTION, NEAR-THRESHOLD ELECTRON-ENERGY-LOSS SPECTROSCOPY AND AB-INITIO MULTIREFERENCE CONFIGURATION-INTERACTION CALCULATIONS, Chemical physics, 192(2), 1995, pp. 111-125
THE ELECTRONIC-STRUCTURE OF THE CARBONYL DIHALIDES, COF2, COCL2, COBR2, COCLF, COBRF AND COBRCL - A COMBINED COMPUTATIONAL AND EXPERIMENTAL-STUDY
Authors: SHERWOOD P SEDDON EA GUEST MF PARKINGTON MJ RYAN TA SEDDON KR
Citation: P. Sherwood et al., THE ELECTRONIC-STRUCTURE OF THE CARBONYL DIHALIDES, COF2, COCL2, COBR2, COCLF, COBRF AND COBRCL - A COMBINED COMPUTATIONAL AND EXPERIMENTAL-STUDY, Journal of the Chemical Society. Dalton transactions, (14), 1995, pp. 2359-2367
PARALLEL COMPUTATIONAL CHEMISTRY MADE EASIER - THE DEVELOPMENT OF NWCHEM
Authors: BERNHOLDT DE APRA E FRUCHTL HA GUEST MF HARRISON RJ KENDALL RA KUTTEH RA LONG X NICHOLAS JB NICHOLS JA TAYLOR HL WONG AT
Citation: De. Bernholdt et al., PARALLEL COMPUTATIONAL CHEMISTRY MADE EASIER - THE DEVELOPMENT OF NWCHEM, International journal of quantum chemistry, 1995, pp. 475-483
THE GEOMETRIC STRUCTURES AND OPTICAL-RESPONSE PROPERTIES OF SMALL NANMG CLUSTERS
Authors: BONACICKOUTECKY V CESPIVA L FANTUCCI P FUCHS C GUEST MF KOUTECKY J PITTNER J
Citation: V. Bonacickoutecky et al., THE GEOMETRIC STRUCTURES AND OPTICAL-RESPONSE PROPERTIES OF SMALL NANMG CLUSTERS, Chemical physics, 186(2-3), 1994, pp. 275-287
THEORETICAL-STUDIES OF INORGANIC AND ORGANOMETALLIC REACTION-MECHANISMS .8. HYDROGEN-EXCHANGE IN THE BETA-AGOSTIC ETHYLENE COMPLEX OF CYCLOPENTADIENYL RHODIUM
Authors: LIN ZY HALL MB GUEST MF SHERWOOD P
Citation: Zy. Lin et al., THEORETICAL-STUDIES OF INORGANIC AND ORGANOMETALLIC REACTION-MECHANISMS .8. HYDROGEN-EXCHANGE IN THE BETA-AGOSTIC ETHYLENE COMPLEX OF CYCLOPENTADIENYL RHODIUM, Journal of organometallic chemistry, 478(1-2), 1994, pp. 197-203
DISTRIBUTED DATA-PARALLEL COUPLED-CLUSTER ALGORITHM - APPLICATION TO THE 2-HYDROXYPYRIDINE 2-PYRIDONE TAUTOMERISM
Authors: RENDELL AP GUEST MF KENDALL RA
Citation: Ap. Rendell et al., DISTRIBUTED DATA-PARALLEL COUPLED-CLUSTER ALGORITHM - APPLICATION TO THE 2-HYDROXYPYRIDINE 2-PYRIDONE TAUTOMERISM, Journal of computational chemistry, 14(12), 1993, pp. 1429-1439
ABINITIO CI STUDY OF THE ELECTRONIC-STRUCTURE AND GEOMETRY OF NEUTRALAND CATIONIC HYDROGENATED LITHIUM CLUSTERS - PREDICTIONS AND INTERPRETATION OF MEASURED PROPERTIES
Authors: BONACICKOUTECKY V GAUS J GUEST MF CESPIVA L KOUTECKY J
Citation: V. Bonacickoutecky et al., ABINITIO CI STUDY OF THE ELECTRONIC-STRUCTURE AND GEOMETRY OF NEUTRALAND CATIONIC HYDROGENATED LITHIUM CLUSTERS - PREDICTIONS AND INTERPRETATION OF MEASURED PROPERTIES, Chemical physics letters, 206(5-6), 1993, pp. 528-539
ABINITIO CONFIGURATION-INTERACTION STUDY OF EXCITED-STATES OF LINA3 AND LI2NA2 CLUSTERS - INTERPRETATION OF ABSORPTION-SPECTRA
Authors: BONACICKOUTECKY V GAUS J GUEST MF KOUTECKY J
Citation: V. Bonacickoutecky et al., ABINITIO CONFIGURATION-INTERACTION STUDY OF EXCITED-STATES OF LINA3 AND LI2NA2 CLUSTERS - INTERPRETATION OF ABSORPTION-SPECTRA, The Journal of chemical physics, 96(7), 1992, pp. 4934-4944
Risultati: 1-23 |