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Results:
1-15
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Results: 15
Authors:
MCCULLOUGH EA
APRA E
NICHOLS J
Citation: Ea. Mccullough et al., COMPARISON OF THE BECKE-LEE-YANG-PARR AND BECKE-PERDEW-WANG EXCHANGE-CORRELATION FUNCTIONALS FOR GEOMETRICS OF CYCLOPENTADIENYL TRANSITION-METAL COMPLEXES, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(13), 1997, pp. 2502-2508
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
Authors:
FELLER D
APRA E
NICHOLS JA
BERNHOLDT DE
Citation: D. Feller et al., THE STRUCTURE AND BINDING-ENERGY OF K-ETHER COMPLEXES - A COMPARISON OF MP2, RI-MP2, AND DENSITY-FUNCTIONAL METHODS(), The Journal of chemical physics, 105(5), 1996, pp. 1940-1950
Authors:
KUTTEH R
APRA E
NICHOLS J
Citation: R. Kutteh et al., A GENERALIZED FAST MULTIPOLE APPROACH FOR HARTREE-FOCK AND DENSITY-FUNCTIONAL COMPUTATIONS - REPLY, Chemical physics letters, 248(5-6), 1996, pp. 484-485
Authors:
BECKER U
HOCHELLA MF
APRA E
Citation: U. Becker et al., THE ELECTRONIC-STRUCTURE OF HEMATITE(001) SURFACES - APPLICATIONS TO THE INTERPRETATION OF STM IMAGES AND HETEROGENEOUS SURFACE-REACTIONS, The American mineralogist, 81(11-12), 1996, pp. 1301-1314
Authors:
PRENCIPE M
ZUPAN A
DOVESI R
APRA E
SAUNDERS VR
Citation: M. Prencipe et al., AB-INITIO STUDY OF THE STRUCTURAL-PROPERTIES OF LIF, NAF, KF, LICL, NACL, AND KCL, Physical review. B, Condensed matter, 51(6), 1995, pp. 3391-3396
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
Authors:
KUTTEH R
APRA E
NICHOLS J
Citation: R. Kutteh et al., A GENERALIZED FAST MULTIPOLE APPROACH FOR HARTREE-FOCK AND DENSITY-FUNCTIONAL COMPUTATIONS, Chemical physics letters, 238(1-3), 1995, pp. 173-179
Authors:
DARCO P
SANDRONE G
DOVESI R
APRA E
SAUNDERS VR
Citation: P. Darco et al., A QUANTUM-MECHANICAL STUDY OF THE RELATIVE STABILITY UNDER PRESSURE OF MGSIO3-ILMENITE, MGSIO3-PEROVSKITE, AND MGO-PERICLASE-STISHOVITE ASSEMBLAGE(SIO2), Physics and chemistry of minerals, 21(5), 1994, pp. 285-293
Authors:
TOWLER MD
ALLAN NL
HARRISON NM
SAUNDERS VR
MACKRODT WC
APRA E
Citation: Md. Towler et al., AB-INITIO STUDY OF MNO AND NIO, Physical review. B, Condensed matter, 50(8), 1994, pp. 5041-5054
Authors:
APRA E
DOVESI R
FREYRIAFAVA C
PISANI C
ROETTI C
SAUNDERS VR
Citation: E. Apra et al., AB-INITIO HARTREE-FOCK MODELING OF ZEOLITES - APPLICATION TO SILICO-CHABAZITE, Modelling and simulation in materials science and engineering, 1(3), 1993, pp. 297-306
Authors:
APRA E
CAUSA M
PRENCIPE M
DOVESI R
SAUNDERS VR
Citation: E. Apra et al., ON THE STRUCTURAL-PROPERTIES OF NACL - AN ABINITIO STUDY OF THE B1-B2PHASE-TRANSITION, Journal of physics. Condensed matter, 5(18), 1993, pp. 2969-2976
Authors:
LICHANOT A
APRA E
DOVESI R
Citation: A. Lichanot et al., QUANTUM-MECHANICAL HARTREE-FOCK STUDY OF THE ELASTIC PROPERTIES OF LI2S AND NA2S, Physica status solidi. b, Basic research, 177(1), 1993, pp. 157-163
Authors:
CATTI M
PAVESE A
APRA E
ROETTI C
Citation: M. Catti et al., QUANTUM-MECHANICAL HARTREE-FOCK STUDY OF CALCITE (CACO3) AT VARIABLE-PRESSURE, AND COMPARISON WITH MAGNESITE (MGCO3), Physics and chemistry of minerals, 20(2), 1993, pp. 104-110
Authors:
MACKRODT WC
HARRISON NM
SAUNDERS VR
ALLAN NL
TOWLER MD
APRA E
DOVESI R
Citation: Wc. Mackrodt et al., AB-INITIO HARTREE-FOCK CALCULATIONS OF CAO, VO, MNO AND NIO, Philosophical magazine. A. Physics of condensed matter. Defects and mechanical properties, 68(4), 1993, pp. 653-666
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1-15
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