Search Results - (Author, Cooperation:J. L. Whitten)
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1Latest Papers from Table of Contents or Articles in PressJ. W. Head ; C. R. Chapman ; R. G. Strom ; C. I. Fassett ; B. W. Denevi ; D. T. Blewett ; C. M. Ernst ; T. R. Watters ; S. C. Solomon ; S. L. Murchie ; L. M. Prockter ; N. L. Chabot ; J. J. Gillis-Davis ; J. L. Whitten ; T. A. Goudge ; D. M. Baker ; D. M. Hurwitz ; L. R. Ostrach ; Z. Xiao ; W. J. Merline ; L. Kerber ; J. L. Dickson ; J. Oberst ; P. K. Byrne ; C. Klimczak ; L. R. Nittler
American Association for the Advancement of Science (AAAS)
Published 2011Staff ViewPublication Date: 2011-10-01Publisher: American Association for the Advancement of Science (AAAS)Print ISSN: 0036-8075Electronic ISSN: 1095-9203Topics: BiologyChemistry and PharmacologyComputer ScienceMedicineNatural Sciences in GeneralPhysicsPublished by: -
2Articles: DFG German National LicensesStaff View
ISSN: 1089-7690Source: AIP Digital ArchiveTopics: PhysicsChemistry and PharmacologyNotes: Theoretical studies of H2 desorption from a cluster model of the Si(100)–2×1H surface show that the desorption pathway is symmetrical and has a desorption energy barrier of 3.75 eV and a corresponding adsorption energy barrier of 1.15 eV. The proper treatment of electron correlation lowers the desorption energy barrier considerably. The present results suggest that the desorption of two hydrogen atoms from different Si atoms of a surface dimer is not the desorption pathway observed experimentally at activation energies in the range 2.0–2.9 eV.Type of Medium: Electronic ResourceURL: -
3Articles: DFG German National LicensesStaff View
ISSN: 1089-7690Source: AIP Digital ArchiveTopics: PhysicsChemistry and PharmacologyType of Medium: Electronic ResourceURL: -
4Articles: DFG German National LicensesStaff View
ISSN: 1612-4766Source: Springer Online Journal Archives 1860-2000Topics: BiologyAgriculture, Forestry, Horticulture, Fishery, Domestic Science, NutritionType of Medium: Electronic ResourceURL: -
5Articles: DFG German National LicensesStaff View
ISSN: 0020-7608Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical PhysicsSource: Wiley InterScience Backfile Collection 1832-2000Topics: Chemistry and PharmacologyNotes: Another possible application of a previously reported approximation theory for electron repulsion integrals using rigorous error bounds is considered by incorporating the electron density matrix in the approximation scheme. Error bounds are set on the contribution of a given integral to the total energy for a given molecular wave-function; the wave-function is then refined cyclically and additional integrals are computed exactly if necessary until convergence is achieved.Additional Material: 1 Ill.Type of Medium: Electronic ResourceURL: -
6Articles: DFG German National LicensesStaff View
ISSN: 0020-7608Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical PhysicsSource: Wiley InterScience Backfile Collection 1832-2000Topics: Chemistry and PharmacologyNotes: This article described a theoretical approach for treating chemisorption and surface reactions on metals. Electronic structures are described by an ab initio embedding formalism that permits an accurate determination of reaction energetics and adsorbate structure. Chemisorption energies, adsorbate structures, and the reaction of coadsorbed species are reported for methane thiolate on Ni(111) to illustrate the method. © 1995 John Wiley & Sons, Inc.Additional Material: 5 Ill.Type of Medium: Electronic ResourceURL: