Corno chemical

Does Dispersion Dominate over H-Bonds in Drug–Surface ... » Mar 29, 2013 ...Models for biomedical interfaces: a computational study of quinone- functionalized amorphous silica surface features. Marta Corno , Massimo Delle Piane , Patrick Choquet , Piero Ugliengo. Physical Chemistry Chemical Physics 2017 19 (11), 7793-7806... Pubs.acs.org

Periodic ab initio study of structural and vibrational features of ... » Structural and vibrational features of hexagonal hydroxyapatite HA [Ca10(PO4)6( OH)2, space group P63] are computed ab initio within a periodic approach using the CRYSTAL03 program and the B3LYP hybrid functional with a Gaussian-type basis set of polarized double zeta quality. Experimental lattice parameters. Pubs.rsc.org

Toward a Surface Science Model for Biology: Glycine Adsorption on ... » May 20, 2011 ...Water at hydroxyapatite surfaces: the effect of coverage and surface termination as investigated by all-electron B3LYP-D* simulations. Fabio Chiatti , Massimo Delle Piane , Piero Ugliengo , Marta Corno. Theoretical Chemistry Accounts 2016 135,... Pubs.acs.org

Marta Corno - Google Scholar Citations » M Corno, A Rimola, V Bolis, P Ugliengo. Physical Chemistry Chemical Physics 12 (24), 6309-6329, 2010. 98, 2010. Ab initio modeling of protein/biomaterial interactions: glycine adsorption at hydroxyapatite surfaces. A Rimola, M Corno, CM Zicovich-Wilson, P Ugliengo. Journal of the American Chemical Society 130 ( 48),... Scholar.google.com

Alfonso Pedone - Citazioni di Google Scholar » A Pedone, G Malavasi, MC Menziani, U Segre, F Musso, M Corno, ...Chemistry of Materials 20 (7), 2522-2531, 2008. 56, 2008. Role of solvent on charge transfer in 7-aminocoumarin dyes: new hints from TD-CAM-B3LYP and state specific PCM calculations. A Pedone. Journal of chemical theory and computation 9 (9),... Scholar.google.it

Method Dependence of Proline Ring Flexibility in the Poly-l-Proline ... » Dec 1, 2016 ...Method Dependence of Proline Ring Flexibility in the Poly-l-Proline Type II Polymer. Michele Cutini, Marta Corno , and Piero Ugliengo. Department of Chemistry and NIS (Nanostructured Interfaces and Surfaces) Center, University of Torino, Via P. Giuria 7, 10125 Turin, Italy. J. Chem. Theory Comput. , 2017... Pubs.acs.org

Massimo Delle Piane - Citazioni di Google Scholar » The case of silica-based materials as excipients and drug-delivery agents. M Delle Piane, M Corno, P Ugliengo. Journal of chemical theory and computation 9 (5), 2404-2415, 2013. 42, 2013. A new massively parallel version of CRYSTAL for large systems on high performance computing architectures. R Orlando, M Delle... Scholar.google.co.uk

Amorphous Ibuprofen Confined in Nanostructured Silica Materials: A ... » Feb 25, 2011 ...Propionic acid derivatives confined in mesoporous silica: monomers or dimers? The case of ibuprofen investigated by static and dynamic ab initio simulations. Massimo Delle Piane , Marta Corno , Piero Ugliengo. Theoretical Chemistry Accounts 2016 135 (3),... Pubs.acs.org

Elucidating the fundamental forces in protein crystal formation: the ... » Molecular simulations of proteins have been usually accomplished through empirical or semi-empirical potentials, due to the large size and inherent complexity of these biological systems. On the other hand, a theoretical description of proteins based on quantum-mechanical methods would however provide an unb. Pubs.rsc.org

Ab initio modeling of protein/biomaterial interactions: glycine ... » J Am Chem Soc. 2008 Dec 3;130(48):16181-3. doi: 10.1021/ja806520d. Ab initio modeling of protein/biomaterial interactions: glycine adsorption at hydroxyapatite surfaces. Rimola A(1), Corno M, Zicovich-Wilson CM, Ugliengo P. Author information: (1)Dipartimento Chimica IFM, NIS Centre of Excellence and INSTM... Ncbi.nlm.nih.gov