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Isolated Rh atoms in dehydrogenation catalysis.
Wittkämper H, Hock R, Weißer M, Dallmann J, Vogel C, Raman N, Taccardi N, Haumann M, Wasserscheid P, Hsieh TE, Maisel S, Moritz M, Wichmann C, Frisch J, Gorgoi M, Wilks RG, Bär M, Wu M, Spiecker E, Görling A, Unruh T, Steinrück HP, Papp C. Wittkämper H, et al. Among authors: gorling a. Sci Rep. 2023 Mar 17;13(1):4458. doi: 10.1038/s41598-023-31157-y. Sci Rep. 2023. PMID: 36932106 Free PMC article.
Rydberg states with quantum Monte Carlo.
Bande A, Lüchow A, Della Sala F, Görling A. Bande A, et al. Among authors: gorling a. J Chem Phys. 2006 Mar 21;124(11):114114. doi: 10.1063/1.2180773. J Chem Phys. 2006. PMID: 16555881
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: gorling a. 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.
Noncovalent Functionalization and Charge Transfer in Antimonene.
Abellán G, Ares P, Wild S, Nuin E, Neiss C, Miguel DR, Segovia P, Gibaja C, Michel EG, Görling A, Hauke F, Gómez-Herrero J, Hirsch A, Zamora F. Abellán G, et al. Among authors: gorling a. Angew Chem Int Ed Engl. 2017 Nov 13;56(46):14389-14394. doi: 10.1002/anie.201702983. Epub 2017 Oct 17. Angew Chem Int Ed Engl. 2017. PMID: 28945952 Free PMC article.
Generalized Kohn-Sham schemes and the band-gap problem.
Seidl A, Görling A, Vogl P, Majewski JA, Levy M. Seidl A, et al. Among authors: gorling a. Phys Rev B Condens Matter. 1996 Feb 15;53(7):3764-3774. doi: 10.1103/physrevb.53.3764. Phys Rev B Condens Matter. 1996. PMID: 9983927 No abstract available.
Bounds for the exchange and correlation potentials.
Levy M, Görling A. Levy M, et al. Among authors: gorling a. Phys Rev A. 1995 Apr;51(4):2851-2856. doi: 10.1103/physreva.51.2851. Phys Rev A. 1995. PMID: 9911916 No abstract available.
158 results