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Page 1
QM/MM calculations with deMon2k.
Salahub DR, Noskov SY, Lev B, Zhang R, Ngo V, Goursot A, Calaminici P, Köster AM, Alvarez-Ibarra A, Mejía-Rodríguez D, Řezáč J, Cailliez F, de la Lande A. Salahub DR, et al. Molecules. 2015 Mar 16;20(3):4780-812. doi: 10.3390/molecules20034780. Molecules. 2015. PMID: 25786164 Free PMC article. Review.
Molecular Simulations with in-deMon2k QM/MM, a Tutorial-Review.
de la Lande A, Alvarez-Ibarra A, Hasnaoui K, Cailliez F, Wu X, Mineva T, Cuny J, Calaminici P, López-Sosa L, Geudtner G, Navizet I, Garcia Iriepa C, Salahub DR, Köster AM. de la Lande A, et al. Among authors: salahub dr. Molecules. 2019 Apr 26;24(9):1653. doi: 10.3390/molecules24091653. Molecules. 2019. PMID: 31035516 Free PMC article. Review.
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: salahub dr. 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.
Self-Consistent Auxiliary Density Perturbation Theory.
Delesma FA, Delgado-Venegas RI, Salahub DR, Del Campo JM, Pedroza-Montero JN, Calaminici P, Köster AM. Delesma FA, et al. Among authors: salahub dr. J Chem Theory Comput. 2021 Nov 9;17(11):6934-6946. doi: 10.1021/acs.jctc.1c00713. Epub 2021 Oct 28. J Chem Theory Comput. 2021. PMID: 34709812
42 results