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Real-world predictions from ab initio molecular dynamics simulations.
Top Curr Chem. 2012;307:109-53. doi: 10.1007/128_2011_195.
Top Curr Chem. 2012.
PMID: 21842358
Review.
Comparison of free energy surfaces calculations from ab initio molecular dynamic simulations at the example of two transition metal catalyzed reactions.
Brüssel M, di Dio PJ, Muñiz K, Kirchner B.
Brüssel M, et al. Among authors: di dio pj.
Int J Mol Sci. 2011 Feb 23;12(2):1389-409. doi: 10.3390/ijms12021389.
Int J Mol Sci. 2011.
PMID: 21541065
Free PMC article.
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Pd-N to Pd-O rearrangement for a carbamate synthesis from carbon dioxide and methane: a density functional and ab initio molecular dynamics metadynamics study.
di Dio PJ, Brüssel M, Muñiz K, Ray RS, Zahn S, Kirchner B.
di Dio PJ, et al.
Angew Chem Int Ed Engl. 2011 Sep 5;50(37):A40-5.
Angew Chem Int Ed Engl. 2011.
PMID: 22022716
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Singular Value Decomposition for Analyzing Temperature- and Pressure-Dependent Radial Distribution Functions: Decomposition into Grund RDFs (GRDFs).
di Dio PJ, Brehm M, Kirchner B.
di Dio PJ, et al.
J Chem Theory Comput. 2011 Oct 11;7(10):3035-9. doi: 10.1021/ct2003385. Epub 2011 Sep 8.
J Chem Theory Comput. 2011.
PMID: 26598145
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