Navegar

Colección

Datos Estadísticas

Lista de

Crystal structure prediction
8
"Report on the sixth blind test of organic crystal structure prediction methods" (2016) Reilly, A.M.;Cooper, R.I.;Adjiman, C.S. (...)Groom, C.R. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 72(4):439-459
"Report on the sixth blind test of organic crystal structure prediction methods" (2016) Reilly, A.M.;Cooper, R.I.;Adjiman, C.S. (...)Groom, C.R. Acta Crystallographica Section B: Structural Science, Crystal Engineering and Materials. 72(4):439-459
"Crystal structure prediction from first principles: The crystal structures of glycine" (2015) Lund, A.M.;Pagola, G.I.;Orendt, A.M. (...)Facelli, J.C. Chemical Physics Letters. 626:20-24
"Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso" (2013) Lund, A.M.;Orendt, A.M.;Pagola, G.I. (...)Facelli, J.C. Crystal Growth and Design. 13(5):2181-2189
"Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field" (2009) Seonah, K.; Orendt, A.M.; Ferraro, M.B.; Facelli, J.C. Journal of Computational Chemistry. 30(13):1973-1985
"Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field" (2009) Seonah, K.; Orendt, A.M.; Ferraro, M.B.; Facelli, J.C. Journal of Computational Chemistry. 30(13):1973-1985
"Parallel genetic algorithms for crystal structure prediction: Successes and failures in predicting bicalutamide polymorphs" (2009) Ferraro, M.B.; Orendt, A.M.; Facelli, J.C. 5th International Conference on Intelligent Computing, ICIC 2009. 5754 LNCS:120-129
"Parallel genetic algorithms for crystal structure prediction: Successes and failures in predicting bicalutamide polymorphs" (2009) Ferraro, M.B.; Orendt, A.M.; Facelli, J.C. 5th International Conference on Intelligent Computing, ICIC 2009. 5754 LNCS:120-129