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 | 581 | 2016 |
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 | 526 | 2005 |
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 | 474 | 2009 |
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 | 456 | 2011 |
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 | 102 | 2002 |
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 | 72 | 2004 |
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 | 54 | 2002 |
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 | 48 | 2006 |
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 | 42 | 2005 |
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 | 42 | 1991 |
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 | 40 | 2004 |
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 | 39 | 2009 |
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 | 36 | 2015 |
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 | 36 | 2005 |
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 | 36 | 2002 |
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 | 35 | 2002 |
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 | 35 | 1998 |
Theoretical study of the adsorption of H on Sin clusters,(n= 3–10) W Tiznado, OB Oña, VE Bazterra, MC Caputo, JC Facelli, MB Ferraro, ... The Journal of chemical physics 123 (21), 2005 | 32 | 2005 |
Optimization of crystal structures of archetypical pharmaceutical compounds: a plane-wave DFT-D study using Quantum Espresso AM Lund, AM Orendt, GI Pagola, MB Ferraro, JC Facelli Crystal growth & design 13 (5), 2181-2189, 2013 | 30 | 2013 |
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 | 28 | 1993 |