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208 results

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Page 1
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: tkatchenko a. Faraday Discuss. 2018 Oct 26;211(0):325-381. doi: 10.1039/C8FD90031K. Faraday Discuss. 2018. PMID: 30302459 No abstract available.
Report on the sixth blind test of organic crystal structure prediction methods.
Reilly AM, Cooper RI, Adjiman CS, Bhattacharya S, Boese AD, Brandenburg JG, Bygrave PJ, Bylsma R, Campbell JE, Car R, Case DH, Chadha R, Cole JC, Cosburn K, Cuppen HM, Curtis F, Day GM, DiStasio RA Jr, Dzyabchenko A, van Eijck BP, Elking DM, van den Ende JA, Facelli JC, Ferraro MB, Fusti-Molnar L, Gatsiou CA, Gee TS, de Gelder R, Ghiringhelli LM, Goto H, Grimme S, Guo R, Hofmann DW, Hoja J, Hylton RK, Iuzzolino L, Jankiewicz W, de Jong DT, Kendrick J, de Klerk NJ, Ko HY, Kuleshova LN, Li X, Lohani S, Leusen FJ, Lund AM, Lv J, Ma Y, Marom N, Masunov AE, McCabe P, McMahon DP, Meekes H, Metz MP, Misquitta AJ, Mohamed S, Monserrat B, Needs RJ, Neumann MA, Nyman J, Obata S, Oberhofer H, Oganov AR, Orendt AM, Pagola GI, Pantelides CC, Pickard CJ, Podeszwa R, Price LS, Price SL, Pulido A, Read MG, Reuter K, Schneider E, Schober C, Shields GP, Singh P, Sugden IJ, Szalewicz K, Taylor CR, Tkatchenko A, Tuckerman ME, Vacarro F, Vasileiadis M, Vazquez-Mayagoitia A, Vogt L, Wang Y, Watson RE, de Wijs GA, Yang J, Zhu Q, Groom CR. Reilly AM, et al. Among authors: tkatchenko a. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016 Aug 1;72(Pt 4):439-59. doi: 10.1107/S2052520616007447. Epub 2016 Aug 1. Acta Crystallogr B Struct Sci Cryst Eng Mater. 2016. PMID: 27484368 Free PMC article.
Powder diffraction and crystal structure prediction identify four new coumarin polymorphs.
Shtukenberg AG, Zhu Q, Carter DJ, Vogt L, Hoja J, Schneider E, Song H, Pokroy B, Polishchuk I, Tkatchenko A, Oganov AR, Rohl AL, Tuckerman ME, Kahr B. Shtukenberg AG, et al. Among authors: tkatchenko a. Chem Sci. 2017 Jul 1;8(7):4926-4940. doi: 10.1039/c7sc00168a. Epub 2017 May 15. Chem Sci. 2017. PMID: 28959416 Free PMC article.
Structure and Stability of Molecular Crystals with Many-Body Dispersion-Inclusive Density Functional Tight Binding.
Mortazavi M, Brandenburg JG, Maurer RJ, Tkatchenko A. Mortazavi M, et al. Among authors: tkatchenko a. J Phys Chem Lett. 2018 Jan 18;9(2):399-405. doi: 10.1021/acs.jpclett.7b03234. Epub 2018 Jan 10. J Phys Chem Lett. 2018. PMID: 29298075 Free article.
Semiempirical electronic structure methods are computationally more efficient than their ab initio counterparts, allowing structure sampling with significant speedups. We combine the Tkatchenko-Scheffler van der Waals method (TS) and the many-body dispersion method (MBD) w …
Semiempirical electronic structure methods are computationally more efficient than their ab initio counterparts, allowing structure sampling …
Predicting crystal form stability under real-world conditions.
Firaha D, Liu YM, van de Streek J, Sasikumar K, Dietrich H, Helfferich J, Aerts L, Braun DE, Broo A, DiPasquale AG, Lee AY, Le Meur S, Nilsson Lill SO, Lunsmann WJ, Mattei A, Muglia P, Putra OD, Raoui M, Reutzel-Edens SM, Rome S, Sheikh AY, Tkatchenko A, Woollam GR, Neumann MA. Firaha D, et al. Among authors: tkatchenko a. Nature. 2023 Nov;623(7986):324-328. doi: 10.1038/s41586-023-06587-3. Epub 2023 Nov 8. Nature. 2023. PMID: 37938708 Free PMC article.
Describing Both Dispersion Interactions and Electronic Structure Using Density Functional Theory: The Case of Metal-Phthalocyanine Dimers.
Marom N, Tkatchenko A, Scheffler M, Kronik L. Marom N, et al. Among authors: tkatchenko a. J Chem Theory Comput. 2010 Jan 12;6(1):81-90. doi: 10.1021/ct900410j. Epub 2009 Dec 3. J Chem Theory Comput. 2010. PMID: 26614321
Here, we offer an approach that provides a treatment of both dispersive interactions and the electronic structure within a computationally tractable scheme. The approach is based on adding the leading interatomic London dispersion term via pairwise ion-ion interacti …
Here, we offer an approach that provides a treatment of both dispersive interactions and the electronic structure within a com …
208 results