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Pseudo Jahn-Teller effect and natural bond orbital analysis of structural properties of tetrahydridodimetallenes M2H4, (M = Si, Ge, and Sn).
Nori-Shargh D, Mousavi SN, Boggs JE. Nori-Shargh D, et al. J Phys Chem A. 2013 Feb 21;117(7):1621-31. doi: 10.1021/jp310389q. Epub 2013 Feb 5. J Phys Chem A. 2013. PMID: 23339338
The structural properties of ethene (1) and tetrahydridodimetallenes M(2)H(4) [M = Si (2), Ge (3), and Sn (4)] have been examined by means of CCSD(T)/Def2-TZVPP, MP4(SDTQ)/Def2-TZVPP, and B3LYP/Def2-TZVPP levels of theory and natural bond orbital analysis (NBO) inte …
The structural properties of ethene (1) and tetrahydridodimetallenes M(2)H(4) [M = Si (2), Ge (3), and Sn (4)] have been exami …
Influence of copper substitution on the interaction of ethylene over iron clusters: a theoretical study.
Pakiari AH, Mousavi M. Pakiari AH, et al. J Phys Chem A. 2011 Oct 27;115(42):11796-809. doi: 10.1021/jp205254r. Epub 2011 Sep 29. J Phys Chem A. 2011. PMID: 21910429
We report the results of density functional theory (DFT) calculations of ethylene adsorption over the most stable pure and bimetallic clusters of Fe(n)Cu(m) (2 m+n 4), in two adsorption modes of pi and di-sigma. Our results show that the quality of interaction of et …
We report the results of density functional theory (DFT) calculations of ethylene adsorption over the most stable pure and bimetallic cluste …