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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. Among authors: mayer i. 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. Among authors: mayer i. 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. Among authors: mayer i. J Chem Phys. 2013 Jun 7;138(21):214107. doi: 10.1063/1.4807775. J Chem Phys. 2013. PMID: 23758358
Toward a Unique Definition of the Local Spin.
Ramos-Cordoba E, Matito E, Mayer I, Salvador P. Ramos-Cordoba E, et al. Among authors: mayer i. J Chem Theory Comput. 2012 Apr 10;8(4):1270-9. doi: 10.1021/ct300050c. Epub 2012 Mar 16. J Chem Theory Comput. 2012. PMID: 26596743
Energy partitioning for "fuzzy" atoms.
Salvador P, Mayer I. Salvador P, et al. Among authors: mayer i. J Chem Phys. 2004 Mar 15;120(11):5046-52. doi: 10.1063/1.1646354. J Chem Phys. 2004. PMID: 15267370
Effective atomic orbitals for fuzzy atoms.
Mayer I, Salvador P. Mayer I, et al. J Chem Phys. 2009 Jun 21;130(23):234106. doi: 10.1063/1.3153482. J Chem Phys. 2009. PMID: 19548710 Free article.
Dissecting the hindered rotation of ethane.
Asturiol D, Salvador P, Mayer I. Asturiol D, et al. Among authors: mayer i. Chemphyschem. 2009 Aug 24;10(12):1987-92. doi: 10.1002/cphc.200900089. Chemphyschem. 2009. PMID: 19466701 No abstract available.
422 results