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Page 1
Reference Energies for Double Excitations.
Loos PF, Boggio-Pasqua M, Scemama A, Caffarel M, Jacquemin D. Loos PF, et al. Among authors: caffarel m. J Chem Theory Comput. 2019 Mar 12;15(3):1939-1956. doi: 10.1021/acs.jctc.8b01205. Epub 2019 Feb 13. J Chem Theory Comput. 2019. PMID: 30689951
Improved Monte Carlo estimators for the one-body density.
Assaraf R, Caffarel M, Scemama A. Assaraf R, et al. Among authors: caffarel m. Phys Rev E Stat Nonlin Soft Matter Phys. 2007 Mar;75(3 Pt 2):035701. doi: 10.1103/PhysRevE.75.035701. Epub 2007 Mar 26. Phys Rev E Stat Nonlin Soft Matter Phys. 2007. PMID: 17500752
Multireference quantum Monte Carlo study of the O4 molecule.
Caffarel M, Hernández-Lamoneda R, Scemama A, Ramírez-Solís A. Caffarel M, et al. Phys Rev Lett. 2007 Oct 12;99(15):153001. doi: 10.1103/PhysRevLett.99.153001. Epub 2007 Oct 10. Phys Rev Lett. 2007. PMID: 17995160
Bond breaking and bond making in tetraoxygen: analysis of the O2(X3Sigma(g)-) + O2(X3Sigma(g)-) <==> O4 reaction using the electron pair localization function.
Scemama A, Caffarel M, Ramírez-Solís A. Scemama A, et al. Among authors: caffarel m. J Phys Chem A. 2009 Aug 6;113(31):9014-21. doi: 10.1021/jp902028g. J Phys Chem A. 2009. PMID: 19719306 Free article.
We study the nature of the electron pairing at the most important critical points of the singlet potential energy surface of the 2O2 <==> O4 reaction and its evolution along the reaction coordinate using the electron pair localization function (EPLF) [Scemama, A.; Chaquin, …
We study the nature of the electron pairing at the most important critical points of the singlet potential energy surface of the 2O2 <==& …
73 results