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Theoretical chemistry / Monomers / Functional groups / Quadratic configuration interaction / Hybrid functional / Alkene / Hartree–Fock method / Basis set / Ethylene oxide / Chemistry / Computational chemistry / Quantum chemistry


6092 J. Phys. Chem. A 1997, 101, [removed]
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Document Date: 2001-04-30 12:54:54


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Newark / New York / Pittsburgh / Amsterdam / Handy / /

Company

Computational Methods Ab / Ford Motor Co. / Gaussian Inc. / J. A. Ab / World Scientific / CCI / CRAY Research / /

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Singapore / Spain / /

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pence / USD / /

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FDA Phase / Product Issues / /

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UniVersity of Delaware / Wayne State UniVersity / Carnegie Mellon UniVersity / Yale UniVersity / /

IndustryTerm

gas-phase reactions / terminal methylene / energy gap / potential energy surfaces / energy difference / molecular systems / energy differences / kcal/mol higher energy / energy / large systems / correlation energy / methyl / exchange energy / gas-phase rearrangements / potential energy surface / computer-time economical protocol / energy surface / peroxyacid functional / gas phase / /

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Wayne State UniVersity / Detroit / National Science Foundation / National Center for Supercomputing Applications / Yale UniVersity / UniVersity of Delaware / Department of Chemistry / North Atlantic Treaty Organization / H. Bernhard Schlegel1c Department of Chemistry and Biochemistry / Carnegie Mellon UniVersity / Pittsburgh Supercomputing Center / /

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Anwar G. Baboul / Fox / Mikhail N. Glukhovtsev / Carlos M. Este´ vez / Robert D. Bach / Van Doren / Merrill / Carlos Gonzalez / Manuel Marquez / /

Position

D. J. / R. D. J. / A. D. J. / G. P. / /

Product

Skullcandy G.I. Headphone/Headset / dihedral / B3LYP / transition / /

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Illinois / Connecticut / Michigan / Pennsylvania / Delaware / North Carolina / /

Technology

computational chemistry / computer-time economical protocol / http / /

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