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New approaches to study excited states in density functional theory: general discussion.
Brandenburg JG, Burke K, Fromager E, Gatti M, Giarrusso S, Gidopoulos NI, Gori-Giorgi P, Gowland D, Helgaker T, Hodgson MJP, Lacombe L, Levi G, Loos PF, Maitra NT, Maurina Morais E, Mehta N, Monti F, Mulay MR, Pernal K, Reining L, Romaniello P, Ryder MR, Savin A, Sirbu D, Teale AM, Thom AJW, Truhlar DG, Wetherell J, Yang W. Brandenburg JG, et al. Faraday Discuss. 2020 Dec 4;224(0):483-508. doi: 10.1039/D0FD90026E. Faraday Discuss. 2020. PMID: 33245076 No abstract available.
Challenges for large scale simulation: general discussion.
Brandenburg JG, Burke K, Civalleri B, Cole DJ, Csányi G, David G, Gidopoulos NI, Gowland D, Helgaker T, Herbst MF, Hourahine B, Irons TJP, Jacob CR, Loos PF, Mehta N, Mulay MR, Neugebauer J, Pernal K, Pribram-Jones A, Romaniello P, Ryder MR, Savin A, Sirbu D, Skylaris CK, Truhlar DG, Wetherell J, Yang W. Brandenburg JG, et al. Faraday Discuss. 2020 Dec 4;224(0):309-332. doi: 10.1039/D0FD90024A. Faraday Discuss. 2020. PMID: 33227116 No abstract available.
New density-functional approximations and beyond: general discussion.
Brandenburg JG, Burke K, Cancio A, Erhard J, Fromager E, Ghosal A, Gidopoulos N, Gori-Giorgi P, Helgaker T, Hourahine B, Jacob CR, Kooi D, Maitra N, Mulay MR, Pernal K, Pribram-Jones A, Reining L, Romaniello P, Ryder MR, Savin A, Skylaris CK, Teale AM, Tozer D, Truhlar DG, Yang W. Brandenburg JG, et al. Faraday Discuss. 2020 Dec 4;224(0):166-200. doi: 10.1039/D0FD90023K. Faraday Discuss. 2020. PMID: 33232402 No abstract available.
Crystal structure evaluation: calculating relative stabilities and other criteria: general discussion.
Addicoat M, Adjiman CS, Arhangelskis M, Beran GJO, Bowskill D, Brandenburg JG, Braun DE, Burger V, Cole J, Cruz-Cabeza AJ, Day GM, Deringer VL, Guo R, Hare A, Helfferich J, Hoja J, Iuzzolino L, Jobbins S, Marom N, McKay D, Mitchell JBO, Mohamed S, Neumann M, Nilsson Lill S, Nyman J, Oganov AR, Piaggi P, Price SL, Reutzel-Edens S, Rietveld I, Ruggiero M, Ryder MR, Sastre G, Schön JC, Taylor C, Tkatchenko A, Tsuzuki S, van den Ende J, Woodley SM, Woollam G, Zhu Q. Addicoat M, et al. Among authors: brandenburg jg. Faraday Discuss. 2018 Oct 26;211(0):325-381. doi: 10.1039/C8FD90031K. Faraday Discuss. 2018. PMID: 30302459 No abstract available.
Structure searching methods: general discussion.
Addicoat M, Adjiman CS, Arhangelskis M, Beran GJO, Brandenburg JG, Braun DE, Burger V, Burow A, Collins C, Cooper A, Day GM, Deringer VL, Dyer MS, Hare A, Jelfs KE, Keupp J, Konstantinopoulos S, Li Y, Ma Y, Marom N, McKay D, Mellot-Draznieks C, Mohamed S, Neumann M, Nilsson Lill S, Nyman J, Oganov AR, Price SL, Reutzel-Edens S, Ruggiero M, Sastre G, Schmid R, Schmidt J, Schön JC, Spackman P, Tsuzuki S, Woodley SM, Yang S, Zhu Q. Addicoat M, et al. Among authors: brandenburg jg. Faraday Discuss. 2018 Oct 26;211(0):133-180. doi: 10.1039/c8fd90030b. Faraday Discuss. 2018. PMID: 30307457 No abstract available.
Applications of crystal structure prediction - organic molecular structures: general discussion.
Adjiman CS, Brandenburg JG, Braun DE, Cole J, Collins C, Cooper AI, Cruz-Cabeza AJ, Day GM, Dudek M, Hare A, Iuzzolino L, McKay D, Mitchell JBO, Mohamed S, Neelamraju S, Neumann M, Nilsson Lill S, Nyman J, Oganov AR, Price SL, Pulido A, Reutzel-Edens S, Rietveld I, Ruggiero MT, Schön JC, Tsuzuki S, van den Ende J, Woollam G, Zhu Q. Adjiman CS, et al. Among authors: brandenburg jg. Faraday Discuss. 2018 Oct 26;211(0):493-539. doi: 10.1039/c8fd90032a. Faraday Discuss. 2018. PMID: 30285020 No abstract available.
44 results