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Page 1
The ONETEP linear-scaling density functional theory program.
Prentice JCA, Aarons J, Womack JC, Allen AEA, Andrinopoulos L, Anton L, Bell RA, Bhandari A, Bramley GA, Charlton RJ, Clements RJ, Cole DJ, Constantinescu G, Corsetti F, Dubois SM, Duff KKB, Escartín JM, Greco A, Hill Q, Lee LP, Linscott E, O'Regan DD, Phipps MJS, Ratcliff LE, Serrano ÁR, Tait EW, Teobaldi G, Vitale V, Yeung N, Zuehlsdorff TJ, Dziedzic J, Haynes PD, Hine NDM, Mostofi AA, Payne MC, Skylaris CK. Prentice JCA, et al. Among authors: payne mc. J Chem Phys. 2020 May 7;152(17):174111. doi: 10.1063/5.0004445. J Chem Phys. 2020. PMID: 32384832
QM/MM simulation of liquid water with an adaptive quantum region.
Bernstein N, Várnai C, Solt I, Winfield SA, Payne MC, Simon I, Fuxreiter M, Csányi G. Bernstein N, et al. Among authors: payne mc. Phys Chem Chem Phys. 2012 Jan 14;14(2):646-56. doi: 10.1039/c1cp22600b. Epub 2011 Nov 16. Phys Chem Chem Phys. 2012. PMID: 22089416
The CECAM electronic structure library and the modular software development paradigm.
Oliveira MJT, Papior N, Pouillon Y, Blum V, Artacho E, Caliste D, Corsetti F, de Gironcoli S, Elena AM, García A, García-Suárez VM, Genovese L, Huhn WP, Huhs G, Kokott S, Küçükbenli E, Larsen AH, Lazzaro A, Lebedeva IV, Li Y, López-Durán D, López-Tarifa P, Lüders M, Marques MAL, Minar J, Mohr S, Mostofi AA, O'Cais A, Payne MC, Ruh T, Smith DGA, Soler JM, Strubbe DA, Tancogne-Dejean N, Tildesley D, Torrent M, Yu VW. Oliveira MJT, et al. Among authors: payne mc. J Chem Phys. 2020 Jul 14;153(2):024117. doi: 10.1063/5.0012901. J Chem Phys. 2020. PMID: 32668924
Evaluating boundary dependent errors in QM/MM simulations.
Solt I, Kulhánek P, Simon I, Winfield S, Payne MC, Csányi G, Fuxreiter M. Solt I, et al. Among authors: payne mc. J Phys Chem B. 2009 Apr 30;113(17):5728-35. doi: 10.1021/jp807277r. J Phys Chem B. 2009. PMID: 19341253
35 results