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Marta Ferraro
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A third blind test of crystal structure prediction
GM Day, WDS Motherwell, HL Ammon, SXM Boerrigter, RG Della Valle, ...
Acta Crystallographica Section B: Structural Science 61 (5), 511-527, 2005
4762005
Report on the sixth blind test of organic crystal structure prediction methods
AM Reilly, RI Cooper, CS Adjiman, S Bhattacharya, AD Boese, ...
Acta Crystallographica Section B: Structural Science, Crystal Engineering …, 2016
4362016
Significant progress in predicting the crystal structures of small organic molecules–a report on the fourth blind test
GM Day, TG Cooper, AJ Cruz-Cabeza, KE Hejczyk, HL Ammon, ...
Acta Crystallographica Section B: Structural Science 65 (2), 107-125, 2009
4302009
Towards crystal structure prediction of complex organic compounds–a report on the fifth blind test
DA Bardwell, CS Adjiman, YA Arnautova, E Bartashevich, SXM Boerrigter, ...
Acta Crystallographica Section B: Structural Science 67 (6), 535-551, 2011
4022011
Modified genetic algorithm to model crystal structures. I. Benzene, naphthalene and anthracene
VE Bazterra, MB Ferraro, JC Facelli
The Journal of Chemical Physics 116 (14), 5984-5991, 2002
932002
Modified genetic algorithms to model cluster structures in medium-size silicon clusters
VE Bazterra, O Oña, MC Caputo, MB Ferraro, P Fuentealba, JC Facelli
Physical Review A 69 (5), 053202, 2004
692004
On the theoretical determination of the static dipole polarizability of intermediate size silicon clusters
VE Bazterra, MC Caputo, MB Ferraro, P Fuentealba
The Journal of chemical physics 117 (24), 11158-11165, 2002
502002
Modified genetic algorithms to model cluster structures in medium-sized silicon clusters:
O Oña, VE Bazterra, MC Caputo, JC Facelli, P Fuentealba, MB Ferraro
Physical Review A 73 (5), 053203, 2006
442006
A general framework to understand parallel performance in heterogeneous clusters: analysis of a new adaptive parallel genetic algorithm
VE Bazterra, M Cuma, MB Ferraro, JC Facelli
Journal of Parallel and Distributed Computing 65 (1), 48-57, 2005
422005
Fluorine deshielding in the proximity of a methyl group. An experimental and theoretical study
GW Gribble, DJ Keavy, ER Olson, ID Rae, A Staffa, TE Herr, MB Ferraro, ...
Magnetic resonance in chemistry 29 (5), 422-432, 1991
401991
Modeling NMR chemical shifts: a comparison of charge models for solid state effects on 15N chemical shift tensors
MB Ferraro, V Repetto, JC Facelli
Solid State Nuclear Magnetic Resonance 10 (4), 185-189, 1998
381998
Crystal structure prediction of flexible molecules using parallel genetic algorithms with a standard force field
S Kim, AM Orendt, MB Ferraro, JC Facelli
Journal of computational chemistry 30 (13), 1973-1985, 2009
372009
Understanding proton magnetic shielding in the benzene molecule
MB Ferraro, P Lazzeretti, RG Viglione, R Zanasi
Chemical physics letters 390 (1-3), 268-271, 2004
372004
Ring current effects on nuclear magnetic shielding of carbon in the benzene molecule
MB Ferraro, F Faglioni, A Ligabue, S Pelloni, P Lazzeretti
Magnetic Resonance in Chemistry 43 (4), 316-320, 2005
362005
Modeling NMR chemical shifts: surface charge representation of the electrostatic embedding potential modeling of crystalline intermolecular effects in 19F solid state NMR …
D Solı́s, MB Ferraro, JC Facelli
Journal of molecular structure 602, 159-164, 2002
362002
Modified genetic algorithm to model crystal structures. II. Determination of a polymorphic structure of benzene using enthalpy minimization
VE Bazterra, MB Ferraro, JC Facelli
The Journal of Chemical Physics 116 (14), 5992-5995, 2002
342002
Modeling solid‐state effects on NMR chemical shifts using electrostatic models
N Di Fiori, AM Orendt, MC Caputo, MB Ferraro, JC Facelli
Magnetic Resonance in Chemistry 42 (S1), S41-S47, 2004
292004
Crystal structure prediction from first principles: The crystal structures of glycine
AM Lund, GI Pagola, AM Orendt, MB Ferraro, JC Facelli
Chemical physics letters 626, 20-24, 2015
282015
Theoretical study of the adsorption of H on clusters,
W Tiznado, OB Oña, VE Bazterra, MC Caputo, JC Facelli, MB Ferraro, ...
The Journal of chemical physics 123 (21), 214302, 2005
282005
Calculation of molecular magnetic properties within the Landau gauge in hydrogen fluoride, ammonia, and methane molecules
MB Ferraro, TE Herr, P Lazzeretti, M Malagoli, R Zanasi
The Journal of chemical physics 98 (5), 4030-4040, 1993
271993
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Articles 1–20