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.

Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives

por Orendt, A.M., Biekofsky, R.R., Pomilio, A.B., Contreras, R.H., Facelli, J.C.
Publicado 1991

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.

Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 1. Methoxy- and (methylenedioxy)benzene derivatives

por Biekofsky, R.R., Pomilio, A.B., Contreras, R.H., Orendt, A.M., Facelli, J.C.

Modeling solid-state effects on NMR chemical shifts using electrostatic models

por Di Fiori, N., Orendt, A.M., Caputo, M.C., Ferraro, M.B., Facelli, J.C.

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.

Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives

por Orendt, A.M., Biekofsky, R.R., Pomilio, A.B., Contreras, R.H., Facelli, J.C.

Ab initio and 17O NMR study of aromatic compounds with dicoordinate oxygen atoms. 2. Intramolecular hydrogen bonding in hydroxy- and methoxybenzene derivatives

por Orendt, A.M., Biekofsky, R.R., Pomilio, A.B., Contreras, R.H., Facelli, J.C.
Publicado 1991

Ab initio and 17O NMR studies of the substituent effects on the tautomeric equilibrium in 6-X-1H-2-pyridones

por Facelli, J.C., Orendt, A.M., Contreras, R.H., Tufró, M.F., De Kowalewski, D.G.
Publicado 1992

Effects of electronic resonance interaction on the methoxy group NMR parameters. Theoretical and experimental study of substituted 2-methoxypyridines

por Contreras, R.H., Biekofsky, R.R., De Kowalewski, D.G., Orendt, A.M., Facelli, J.C.
Publicado 1993

Ab initio and 17O NMR studies of the substituent effects on the tautomeric equilibrium in 6-X-1H-2-pyridones

por Facelli, J.C., Orendt, A.M., Contreras, R.H., Tufró, M.F., De Kowalewski, D.G.

Effects of electronic resonance interaction on the methoxy group NMR parameters. Theoretical and experimental study of substituted 2-methoxypyridines

por Contreras, R.H., Biekofsky, R.R., De Kowalewski, D.G., Orendt, A.M., Facelli, J.C.

Ab initio and 17O NMR studies of the substituent effects on the tautomeric equilibrium in 6-X-1H-2-pyridones

por Facelli, J.C., Orendt, A.M., Contreras, R.H., Tufró, M.F., De Kowalewski, D.G.
Publicado 1992

Effects of electronic resonance interaction on the methoxy group NMR parameters. Theoretical and experimental study of substituted 2-methoxypyridines

por Contreras, R.H., Biekofsky, R.R., De Kowalewski, D.G., Orendt, A.M., Facelli, J.C.
Publicado 1993

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.