Topological study of diverse hydrogen-bonded patterns found in a system of a nickel(II) complex and the sulfate anion

Publicado 2018

Topological study of diverse hydrogen-bonded patterns found in a system of a nickel(II) complex and the sulfate anion

por Harvey, M.A., Suarez, S., Zolotarev, P.N., Proserpio, D.M., Baggio, R.

Comparison of halogen bonding and van der Waals and π-π Inter-actions in 4,5-dibromo-2-hexyl-oxyphenol

por Cukiernik, Fabio Daniel, Cecchi, Florencia
Publicado 2009

Comparison of halogen bonding and van der Waals and π-π Inter-actions in 4,5-dibromo-2-hexyl-oxyphenol

por Cukiernik, F.D., Cecchi, F., Baggio, R.

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.

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

por Pagola, Gabriel Ignacio, Ferraro, Marta Beatriz, Facelli, Julio César
Publicado 2013

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.

From NMR spectra to structure

por Facelli, Julio César, Ferraro, Marta Beatriz
Publicado 2013

From NMR spectra to structure

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

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.

Structural studies on complexes containing the peroxodisulfate anion. I the crystal and molecular structure of Cd(pds)(phen)2(H2O)·H2O and Cd(pds)(dmph)2 [pds = peroxodisulfate (S2...

por Baggio, Sergio, Burton, Gerardo
Publicado 2001

Structural studies on complexes containing the peroxodisulfate anion. I the crystal and molecular structure of Cd(pds)(phen)2(H2O)·H2O and Cd(pds)(dmph)2 [pds = peroxodisulfate (S2...

por Harvey, M.A., Baggio, S., Garland, M.T., Burton, G., Baggio, R.

New insights into the enzymatic mechanism of human chitotriosidase (CHIT1) catalytic domain by atomic resolution X-ray diffraction and hybrid QM/MM

por Fadel, Firas, Zhao, Yuguang, Cachau, Raul, Cousido Siah, Alexandra, Ruiz, Francesc X., Harlos, Karl, Howard, Eduardo Ignacio, Mitschler, Andre, Podjarny, Alberto Daniel
Publicado 2015

A new copper(II) di-μ2-carboxylato bridged dinuclear complex: [Cu(oda)phen]2 · 6H2O (oda = oxydiacetate, phen = phenanthroline)

por Perec, Mireille, Slep, Leonardo Daniel
Publicado 2007

A new copper(II) di-μ2-carboxylato bridged dinuclear complex: [Cu(oda)phen]2 · 6H2O (oda = oxydiacetate, phen = phenanthroline)

por Baggio, R., Calvo, R., Garland, M.T., Peña, O., Perec, M., Slep, L.D.

A new polymeric phase of zinc(II) oxydiacetate

por Perec, Mireille
Publicado 2003

A new polymeric phase of zinc(II) oxydiacetate

por Baggio, R., Garland, M.T., Perec, M.
Publicado 2003

A new polymeric phase of zinc(II) oxydiacetate

por Baggio, R., Garland, M.T., Perec, M.
Publicado 2003