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Chemical bonding / Atoms in molecules / Crystal / Boron / Chemical bond / Partial charge / Electron density / Dopant / Electron / Chemistry / Physics / Quantum chemistry


Computational Materials Science[removed]–360 www.elsevier.com/locate/commatsci A fast and robust algorithm for Bader decomposition of charge density Graeme Henkelman
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Document Date: 2006-04-24 17:43:35


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Manchester / Caracas / Reykjavı´k / Austin / L.A. / New York / /

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Oxford University Press / Semiconductor Research Corporation / Gaussian Inc. / LSI Logic Inc. / Elsevier B.V. / /

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United States / United Kingdom / /

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University of Iceland / University of Washington / The University of Texas / /

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test systems / condensed phase systems / default plane wave energy cutoff / plane wave energy cutoff / today!s technology / lowest energy structure / state systems / web site http /

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Faculty of Science / University of Texas at Austin / National Science Foundation / Department of Chemistry and Biochemistry / University of Washington / Seattle / Oxford University / Robert A. Welch Foundation / University of Iceland / Pittsburgh PA / Department of Chemistry / /

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G.D. Stucky / V / Hannes Jo / Hugo Bohorquez / K.E. Sickafus / R.L. Martin / Fernando Vila / M. Guezo / V / J. Tomasi / V / P.B. Griffin / J.R. Cheeseman / V / /

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Corresponding author / D.J. / /

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B 47 / /

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Texas / New York / Washington / /

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AIMPAC algorithm / Bader analysis algorithms / X-ray / today!s technology / 1.8 GHz Athlon processor / simulation / /

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www.elsevier.com/locate/commatsci / http /

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