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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: schwerdtfeger 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.
Chiral oxorhenium(V) complexes as candidates for the experimental observation of molecular parity violation: a structural, synthetic and theoretical study.
De Montigny F, Bast R, Gomes AS, Pilet G, Vanthuyne N, Roussel C, Guy L, Schwerdtfeger P, Saue T, Crassous J. De Montigny F, et al. Among authors: schwerdtfeger p. Phys Chem Chem Phys. 2010 Aug 21;12(31):8792-803. doi: 10.1039/b925050f. Epub 2010 Jun 7. Phys Chem Chem Phys. 2010. PMID: 20532288
These results confirm the order of magnitude for the calculated HF PV vibrational frequency differences reported earlier for this class of compounds [P. Schwerdtfeger and R. Bast, J. Am. Chem. Soc., 2004, 126, 1652]. ...
These results confirm the order of magnitude for the calculated HF PV vibrational frequency differences reported earlier for this class of c …
Comprehensive theoretical study of all 1812 C60 isomers.
Sure R, Hansen A, Schwerdtfeger P, Grimme S. Sure R, et al. Among authors: schwerdtfeger p. Phys Chem Chem Phys. 2017 Jun 7;19(22):14296-14305. doi: 10.1039/c7cp00735c. Phys Chem Chem Phys. 2017. PMID: 28537281
156 results