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A multistep single-crystal-to-single-crystal bromodiacetylene dimerization.
Hoheisel TN, Schrettl S, Marty R, Todorova TK, Corminboeuf C, Sienkiewicz A, Scopelliti R, Schweizer WB, Frauenrath H. Hoheisel TN, et al. Among authors: corminboeuf c. Nat Chem. 2013 Apr;5(4):327-34. doi: 10.1038/nchem.1575. Epub 2013 Feb 24. Nat Chem. 2013. PMID: 23511422
Local hybrid functionals with orbital-free mixing functions and balanced elimination of self-interaction error.
de Silva P, Corminboeuf C. de Silva P, et al. Among authors: corminboeuf c. J Chem Phys. 2015 Feb 21;142(7):074112. doi: 10.1063/1.4908148. J Chem Phys. 2015. PMID: 25702007
The recently introduced density overlap regions indicator (DORI) [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10(9), 3745-3756 (2014)] is a density-dependent scalar field revealing regions of high density overlap between shells, atoms, and molecules. ...
The recently introduced density overlap regions indicator (DORI) [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10(9 …
Communication: A new class of non-empirical explicit density functionals on the third rung of Jacob's ladder.
de Silva P, Corminboeuf C. de Silva P, et al. Among authors: corminboeuf c. J Chem Phys. 2015 Sep 21;143(11):111105. doi: 10.1063/1.4931628. J Chem Phys. 2015. PMID: 26395680
We construct an orbital-free non-empirical meta-generalized gradient approximation (GGA) functional, which depends explicitly on density through the density overlap regions indicator [P. de Silva and C. Corminboeuf, J. Chem. Theory Comput. 10, 3745 (2014)]. The func …
We construct an orbital-free non-empirical meta-generalized gradient approximation (GGA) functional, which depends explicitly on density thr …
192 results