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J-GLOBAL ID：201902221052442686   Reference number：19S2154941

Self-consistent-charge density-functional tight-binding/MD simulation of transition metal catalyst particle melting and carbide formation

Author (8)： Okamoto, Yoshiko (Fukui Institute for Fundamental Chemistry, Kyoto University) ,  Kawamura, Fuyuko (Fukui Institute for Fundamental Chemistry, Kyoto University) ,  Ohta, Yasuhito (Fukui Institute for Fundamental Chemistry, Kyoto University) ,  Ohta, Yasuhito (Department of Chemistry, Nara Women's University) ,  Page, Alister J. (Fukui Institute for Fundamental Chemistry, Kyoto University) ,  Morokuma, Keiji (Fukui Institute for Fundamental Chemistry, Kyoto University) ,  Morokuma, Keiji (Cherry L. Emerson Center for Scientific Computation, Department of Chemistry, Emory University) ,  Irle, Stephan (Institute for Advanced Research and Department of Chemistry, Nagoya University)
Material： Journal of Computational and Theoretical Nanoscience
Volume： 8  Issue： 9  Page： 1755-1763  Publication year： 2011 
JST Material Number： SCOPUS  ISSN： 1546-1955 
Country of issue： United States (USA)  Language： English (EN)

Terms in the title (2)： Md ,  Catalyst