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DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science.
Teale AM, Helgaker T, Savin A, Adamo C, Aradi B, Arbuznikov AV, Ayers PW, Baerends EJ, Barone V, Calaminici P, Cancès E, Carter EA, Chattaraj PK, Chermette H, Ciofini I, Crawford TD, De Proft F, Dobson JF, Draxl C, Frauenheim T, Fromager E, Fuentealba P, Gagliardi L, Galli G, Gao J, Geerlings P, Gidopoulos N, Gill PMW, Gori-Giorgi P, Görling A, Gould T, Grimme S, Gritsenko O, Jensen HJA, Johnson ER, Jones RO, Kaupp M, Köster AM, Kronik L, Krylov AI, Kvaal S, Laestadius A, Levy M, Lewin M, Liu S, Loos PF, Maitra NT, Neese F, Perdew JP, Pernal K, Pernot P, Piecuch P, Rebolini E, Reining L, Romaniello P, Ruzsinszky A, Salahub DR, Scheffler M, Schwerdtfeger P, Staroverov VN, Sun J, Tellgren E, Tozer DJ, Trickey SB, Ullrich CA, Vela A, Vignale G, Wesolowski TA, Xu X, Yang W. Teale AM, et al. Among authors: calaminici p. Phys Chem Chem Phys. 2022 Dec 7;24(47):28700-28781. doi: 10.1039/d2cp02827a. Phys Chem Chem Phys. 2022. PMID: 36269074 Free PMC article. Review.
Parallelization of the deMon2k code.
Geudtner G, Janetzko F, Köster AM, Vela A, Calaminici P. Geudtner G, et al. Among authors: calaminici p. J Comput Chem. 2006 Mar;27(4):483-90. doi: 10.1002/jcc.20361. J Comput Chem. 2006. PMID: 16435308
Separation of sigma and pi energies.
Köster AM, Calaminici P, Geudtner G, Gómez-Sandoval Z. Köster AM, et al. Among authors: calaminici p. J Phys Chem A. 2005 Feb 17;109(6):1257-9. doi: 10.1021/jp045636h. J Phys Chem A. 2005. PMID: 16833437
Robust and efficient density fitting.
Domínguez-Soria VD, Geudtner G, Morales JL, Calaminici P, Köster AM. Domínguez-Soria VD, et al. Among authors: calaminici p. J Chem Phys. 2009 Sep 28;131(12):124102. doi: 10.1063/1.3216476. J Chem Phys. 2009. PMID: 19791847
On the ground state of Pd13.
Köster AM, Calaminici P, Orgaz E, Roy DR, Reveles JU, Khanna SN. Köster AM, et al. Among authors: calaminici p. J Am Chem Soc. 2011 Aug 10;133(31):12192-6. doi: 10.1021/ja203889r. Epub 2011 Jul 18. J Am Chem Soc. 2011. PMID: 21711047
57 results