Report on the sixth blind test of organic crystal structure prediction methods

por Reilly, A.M., Cooper, R.I., Adjiman, C.S., Bhattacharya, S., Boese, A.D., Brandenburg, J.G., Bygrave, P.J., Bylsma, R., Campbell, J.E., Car, R., Case, D.H., Chadha, R., Cole, J.C., Cosburn, K., Cuppen, H.M., Curtis, F., Day, G.M., DiStasio, R.A., Jr., Dzyabchenko, A., Van Eijck, B.P., Elking, D.M., Van Den Ende, J.A., Facelli, J.C., Ferraro, M.B., Fusti-Molnar, L., Gatsiou, C.-A., Gee, T.S., De Gelder, R., Ghiringhelli, L.M., Goto, H., Grimme, S., Guo, R., Hofmann, D.W.M., Hoja, J., Hylton, R.K., Iuzzolino, L., Jankiewicz, W., De Jong, D.T., Kendrick, J., De Klerk, N.J.J., Ko, H.-Y., Kuleshova, L.N., Li, X., Lohani, S., Leusen, F.J.J., Lund, A.M., Lv, J., Ma, Y., Marom, N., Masunov, A.E., McCabe, P., McMahon, D.P., Meekes, H., Metz, M.P., Misquitta, A.J., Mohamed, S., Monserrat, B., Needs, R.J., Neumann, M.A., Nyman, J., Obata, S., Oberhofer, H., Oganov, A.R., Orendt, A.M., Pagola, G.I., Pantelides, C.C., Pickard, C.J., Podeszwa, R., Price, L.S., Price, S.L., Pulido, A., Read, M.G., Reuter, K., Schneider, E., Schober, C., Shields, G.P., Singh, P., Sugden, I.J., Szalewicz, K., Taylor, C.R., Tkatchenko, A., Tuckerman, M.E., Vacarro, F., Vasileiadis, M., Vazquez-Mayagoitia, A., Vogt, L., Wang, Y., Watson, R.E., De Wijs, G.A., Yang, J., Zhu, Q., Groom, C.R.

Crystal structure prediction from first principles: The crystal structures of glycine

por Lund, A.M., Pagola, G.I., Orendt, A.M., Ferraro, M.B., Facelli, J.C.

From NMR spectra to structure

por Facelli, J.C., Ferraro, M.B.

Optimization of crystal structures of archetypical pharmaceutical compounds: A plane-wave DFT-D study using Quantum Espresso

por Lund, A.M., Orendt, A.M., Pagola, G.I., Ferraro, M.B., Facelli, J.C.

Parallel genetic algorithms for crystal structure prediction: Successes and failures in predicting bicalutamide polymorphs

por Ferraro, M.B., Orendt, A.M., Facelli, J.C.

Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field

por Seonah, K., Orendt, A.M., Ferraro, M.B., Facelli, J.C.

Global optimization of atomic cluster structures using parallel genetic algorithms

por Oña, O., Bazterra, V.E., Caputo, M.C., Ferraro, M.B., Facelli, J.C.

Ab initio global optimization of the structures of SinH, n=4-10, using parallel genetic algorithms

por Oña, O., Bazterra, V.E., Caputo, M.C., Ferraro, M.B., Facelli, J.C.

Modeling NMR chemical shifts: Surface charge representation of the electrostatic embedding potential modeling of crystalline intermolecular effects in 19 F solid state NMR chemical...

por Solís, D., Ferraro, M.B., Facelli, J.C.

Modeling NMR chemical shifts: Crystal potential derived point charge (CPPCh) model to calculate solid state effects on 31 P chemical shifts tensors

por Schneider, D.M., Caputo, M.C., Ferraro, M.B., Facelli, J.C.

Calculation of dipole-shielding polarizabilities (σ αβγI): The influence of uniform electric field effects on the shielding of backbone nuclei in proteins

por Boyd, J., Domene, C., Redfield, C., Ferraro, M.B., Lazzeretti, P.

Significant progress in predicting the crystal structures of small organic molecules - A report on the fourth blind test

por Day, G.M., Cooper, T.G., Cruz-Cabeza, A.J., Hejczyk, K.E., Ammon, H.L., Boerrigter, S.X.M., Tan, J.S., Della Valle, R.G., Venuti, E., Jose, J., Gadre, S.R., Desiraju, G.R., Thakur, T.S., Van Eijck, B.P., Facelli, J.C., Bazterra, V.E., Ferraro, M.B., Hofmann, D.W.M., Neumann, M.A., Leusen, F.J.J., Kendrick, J., Price, S.L., Misquitta, A.J., Karamertzanis, P.G., Welch, G.W.A., Scheraga, H.A., Arnautova, Y.A., Schmidt, M.U., Van De Streek, J., Wolf, A.K., Schweizer, B.