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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: rahm m. 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
A Density Functional Theory for the Average Electron Energy.
Racioppi S, Lolur P, Hyldgaard P, Rahm M. Racioppi S, et al. Among authors: rahm m. J Chem Theory Comput. 2023 Feb 14;19(3):799-807. doi: 10.1021/acs.jctc.2c00899. Epub 2023 Jan 24. J Chem Theory Comput. 2023. PMID: 36693279 Free PMC article.
Electronegativity Equilibration.
Sessa F, Rahm M. Sessa F, et al. Among authors: rahm m. J Phys Chem A. 2022 Aug 18;126(32):5472-5482. doi: 10.1021/acs.jpca.2c03814. Epub 2022 Aug 8. J Phys Chem A. 2022. PMID: 35939052 Free PMC article.
CF2H, a Hydrogen Bond Donor.
Sessler CD, Rahm M, Becker S, Goldberg JM, Wang F, Lippard SJ. Sessler CD, et al. Among authors: rahm m. J Am Chem Soc. 2017 Jul 12;139(27):9325-9332. doi: 10.1021/jacs.7b04457. Epub 2017 Jun 27. J Am Chem Soc. 2017. PMID: 28576078 Free PMC article.
132 results