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Page 1
Nine questions on energy decomposition analysis.
Andrés J, Ayers PW, Boto RA, Carbó-Dorca R, Chermette H, Cioslowski J, Contreras-García J, Cooper DL, Frenking G, Gatti C, Heidar-Zadeh F, Joubert L, Martín Pendás Á, Matito E, Mayer I, Misquitta AJ, Mo Y, Pilmé J, Popelier PLA, Rahm M, Ramos-Cordoba E, Salvador P, Schwarz WHE, Shahbazian S, Silvi B, Solà M, Szalewicz K, Tognetti V, Weinhold F, Zins ÉL. Andrés J, et al. J Comput Chem. 2019 Oct 5;40(26):2248-2283. doi: 10.1002/jcc.26003. Epub 2019 Jun 28. J Comput Chem. 2019. PMID: 31251411
Local spins: improved Hilbert-space analysis.
Ramos-Cordoba E, Matito E, Salvador P, Mayer I. Ramos-Cordoba E, et al. Phys Chem Chem Phys. 2012 Nov 28;14(44):15291-8. doi: 10.1039/c2cp42513k. Epub 2012 Oct 10. Phys Chem Chem Phys. 2012. PMID: 23051969
The atomic orbitals of the topological atom.
Ramos-Cordoba E, Salvador P, Mayer I. Ramos-Cordoba E, et al. J Chem Phys. 2013 Jun 7;138(21):214107. doi: 10.1063/1.4807775. J Chem Phys. 2013. PMID: 23758358
Local spin analysis and chemical bonding.
Ramos-Cordoba E, Salvador P, Reiher M. Ramos-Cordoba E, et al. Chemistry. 2013 Nov 4;19(45):15267-75. doi: 10.1002/chem.201300945. Epub 2013 Sep 17. Chemistry. 2013. PMID: 24105648
Diradical character from the local spin analysis.
Ramos-Cordoba E, Salvador P. Ramos-Cordoba E, et al. Phys Chem Chem Phys. 2014 May 28;16(20):9565-71. doi: 10.1039/c4cp00939h. Phys Chem Chem Phys. 2014. PMID: 24728091
Two new constraints for the cumulant matrix.
Ramos-Cordoba E, Salvador P, Piris M, Matito E. Ramos-Cordoba E, et al. J Chem Phys. 2014 Dec 21;141(23):234101. doi: 10.1063/1.4903449. J Chem Phys. 2014. PMID: 25527913
Oxidation States from Wave Function Analysis.
Ramos-Cordoba E, Postils V, Salvador P. Ramos-Cordoba E, et al. J Chem Theory Comput. 2015 Apr 14;11(4):1501-8. doi: 10.1021/ct501088v. J Chem Theory Comput. 2015. PMID: 26574361
30 results