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

por Facelli, Julio César, Ferraro, Marta Beatriz, Pagola, Gabriel Ignacio
Publicado 2016

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.

Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene

Publicado 2017

Polymorphism of a widely used building block for halogen-bonded assemblies: 1,3,5-Trifluoro-2,4,6-Triiodobenzene

por Raffo, P.A., Suárez, S., Fantoni, A.C., Baggio, R., Cukiernik, F.D.

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

por Ferraro, Marta Beatriz, Facelli, Julio César
Publicado 2009

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.

The topotactic dehydration of monoclinic {[Co(pht)(bpy)(H2O)2]·2H2O}n into orthorhombic [Co(pht)(bpy)(H2O)2]n (pht is phthalate and bpy is 4,4′-bipyridine)

por Suarez, Sebastian, Cukiernik, Fabio Daniel
Publicado 2014

The topotactic dehydration of monoclinic {[Co(pht)(bpy)(H2O)2]·2H2O}n into orthorhombic [Co(pht)(bpy)(H2O)2]n (pht is phthalate and bpy is 4,4′-bipyridine)

por Harvey, M.A., Suarez, S., Cukiernik, F.D., Baggio, R.

The structure of {[Co(pht)(bpy)(H2O)] 3H2O} n (pht is phthalate and bpy is 4,4'-bipyridine) and the role of solvent water clusters in structure stability

por Suarez, Sebastian, Doctorovich, Fabio Ariel, Cukiernik, Fabio Daniel
Publicado 2014

The structure of {[Co(pht)(bpy)(H2O)] 3H2O} n (pht is phthalate and bpy is 4,4'-bipyridine) and the role of solvent water clusters in structure stability

por Harvey, M.A., Suarez, S., Doctorovich, F., Cukiernik, F.D., Baggio, R.

Structural and theoretical characterization of a new twisted 4′-substituted terpyridine compound: 4′-(isoquinolin-4-yl)-2,2′:6′,2′′-terpyridine

por Suarez, Sebastian
Publicado 2016

Structural and theoretical characterization of a new twisted 4′-substituted terpyridine compound: 4′-(isoquinolin-4-yl)-2,2′:6′,2′′-terpyridine

por Granifo, J., Arévalo, B., Gaviño, R., Suárez, S., Baggio, R.

Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate

Publicado 2018

Synthesis, crystal structure and magnetic properties of diaquabis(2,6-diamino-7H-purin-1-ium-κN9)bis(4,4′-oxydibenzoato-κO)cobalt(II) dihydrate

por Atria, A.M., Parada, J., Moreno, Y., Suárez, S., Baggio, R., Peña, O.

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

por Facelli, Julio César, Bazterra, Víctor Eduardo, Ferraro, Marta Beatriz
Publicado 2009

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.

Specific intermolecular interactions of conserved water molecules with amino acids in the Galectin-1 carbohydrate recognition domain

por Petruk, Ariel Alcides
Publicado 2010

Specific intermolecular interactions of conserved water molecules with amino acids in the Galectin-1 carbohydrate recognition domain

por Di Lella, S., Petruk, A.A., De Armiño, D.J.A., Álvarez, R.M.S.