Computational catalysis

by Asthagiri, Aravind Janik, Michael J.

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Title Statements

Full title :Computational catalysis / edited by Aravind Asthagiri, Ohio State University, USA and Michael J. Janik, Pennsylvania State University, USA.

Edition Statements

Publication Date:©2014

Publication Statements

Publisher(s):RSC Publishing
Place of Publication:Cambridge, UK
Language:eng
Publication Date:©2014

The Physical Object

Description:x, 266 pages : : illustrations (some color) ; : 25 cm.

Edition Identifiers

ISBN:9781849734516, 1849734518
oclc:ocn869001984
LC Classification:QD505
Dewey Decimal:541.3950113

Computational catalyst screening / Lars C. Grabow -- First-principles thermodynamic models in heterogeneous catalysis / J.M. Bray and W.F. Schneider -- Density functional theory methods for electrocatalysis / Kuan-Yu Yeh and Michael J. Janik -- Application of computational methods to supported metal-oxide catalysis / Thomas P. Senftle, Adri C.T. van Duin and Michael J. Janik -- Computing accurate net atomic charges, atomic spin moments, and effective bond orders in complex materials / Thomas A. Manz and David S. Sholl -- A reaxff reactive force-field for proton transfer reactions in bulk water and its applications to heterogeneous catalysis / Adri C.T. van Duin, Chenyu Zou, Kaushik Joshi, Vyascheslav Bryantsev and William A. Goddard -- Charge transfer protocols / Yu-Ting Cheng, Tao Liang, Simon R. Philpot and Susan B. Sinnott.