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Lattice relaxation and order in the low-spin to high-spin transitions in molecular crystals
作者A. L. Tchougréeff; M. B. Darkhovskii
DOI:10.1002/(sici)1097-461x(1996)57:5<903::aid-qua10>3.0.co;2-y
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Effective mixing potentials and ordering thermodynamics of alloys
作者David Fuks; Simon Dorfman
DOI:10.1002/(sici)1097-461x(1996)57:5<897::aid-qua9>3.0.co;2-t
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Hydrogen chemisorption on Pt/Ni (111) systems
作者Peter Mikušík; Sš teěpán Pick; Norberto J. Castellani; Pierre Légaré; Claude Demangeat
DOI:10.1002/(sici)1097-461x(1996)57:5<887::aid-qua8>3.0.co;2-u
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Phase diagram of atom-vacancy solid solution
作者David Fuks; Simon Dorfman
DOI:10.1002/(sici)1097-461x(1996)57:5<881::aid-qua7>3.0.co;2-u
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RHF Ab initio electronic and molecular structures of a ((SINGLEBOND)Be2(SINGLEBOND))∞ chain
作者I. Flamant; D. H. Mosley; J. Delhalle; J. M. André; J. G. Fripiat
DOI:10.1002/(sici)1097-461x(1996)57:5<871::aid-qua6>3.0.co;2-v
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H2O and H2 interaction with ZnO surfaces: A MNDO, AM1, and PM3 theoretical study with large cluster models
作者João B. L. Martins; Juan Andrés; Elson Longo; C. A. Taft
DOI:10.1002/(sici)1097-461x(1996)57:5<861::aid-qua5>3.0.co;2-w
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Ab initio crystal orbital calculations on three-dimensional crystals of large bioorganic molecules and polymers
作者E. B. Starikov
DOI:10.1002/(sici)1097-461x(1996)57:5<851::aid-qua4>3.0.co;2-x
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Modeling of interaction properties of surfaces of phyllosilicates: A theoretical forecast of adsorption isotherms of noble gases at the talc surface
作者L. Turi Nagy; D. Tunega; M. Liška
DOI:10.1002/(sici)1097-461x(1996)57:5<843::aid-qua3>3.0.co;2-y
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Hydrogen interaction with shallow and deep centers in GaAs
作者Aldo Amore Bonapasta; Lorenzo Pavesi
DOI:10.1002/(sici)1097-461x(1996)57:5<823::aid-qua2>3.0.co;2-#
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Ab initio dynamic polarizabilities of polymers. I. Hydrogen chain models
作者Benoît Champagne; Jean-Marie André; Yngve Öhrn
DOI:10.1002/(sici)1097-461x(1996)57:5<811::aid-qua1>3.0.co;2-0
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STOP: A slater-type orbital package for molecular electronic structure determination
作者A. Bouferguene; M. Fares; P. E. Hoggan
DOI:10.1002/(sici)1097-461x(1996)57:4<801::aid-qua27>3.0.co;2-0
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Molecular orbital studies on the spin states of nitroxide species: Bis- and trisnitroxymetaphenylene, 1,1-bisnitroxyphenylethylene, and 4,6-dimethoxy-1,3-dialkylnitroxy-benzenes
作者Carl Trindle; Sambhu Nath Datta
DOI:10.1002/(sici)1097-461x(1996)57:4<781::aid-qua26>3.0.co;2-1
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Application of the localized representation for studying interaction energies
作者C. Kozmutza; E. Kapuy; E. M. Evleth; J. Pipek; L. Trézl
DOI:10.1002/(sici)1097-461x(1996)57:4<775::aid-qua25>3.0.co;2-y
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Quantum chemical study of self-organized water fractals
作者Ye. A. Andreev; I. V. Repyakh
DOI:10.1002/(sici)1097-461x(1996)57:4<767::aid-qua24>3.0.co;2-w
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An ab initio study on HXC(double bond)O … HY molecular complexes (X, Y = F, Cl)
作者Andrzej Nowek; Jerzy Leszczyński
DOI:10.1002/(sici)1097-461x(1996)57:4<757::aid-qua23>3.0.co;2-w
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Computer modeling of assembly of atoms in an electric field
作者E. F. Sheka; V. D. Khavryutchenko; V. A. Zayetz
DOI:10.1002/(sici)1097-461x(1996)57:4<741::aid-qua22>3.0.co;2-1
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Platinum-centered octakis (triphenylphosphino gold) clusters: A relativistic MO study
作者Roman Boča
DOI:10.1002/(sici)1097-461x(1996)57:4<735::aid-qua21>3.0.co;2-y
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Tautomerism in 2,2′-bipyridyl-3,3′-diol
作者Venelin Enchev
DOI:10.1002/(sici)1097-461x(1996)57:4<721::aid-qua19>3.0.co;2-2
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Theoretical studies on the elimination of hydrogen fluoride from alkyl fluoride and its substituent effect
作者Xiao-Yuan Fu; Qing-Ming Li; De-Cai Fang
DOI:10.1002/(sici)1097-461x(1996)57:4<715::aid-qua18>3.0.co;2-z
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Energies and structures of rotating argon clusters: Analytic descriptions and numerical simulations
作者Lawrence L. Lohr
DOI:10.1002/(sici)1097-461x(1996)57:4<707::aid-qua17>3.0.co;2-x