Sfoglia per Autore
How does collagen adsorb on hydroxyapatite? Insights from ab initio simulations on a polyproline type II model
2019-01-01 Cutini, Michele; Corno, Marta; Costa, Dominique; Ugliengo, Piero
Method dependence of proline ring flexibility in the poly-L-proline type II polymer
2017-01-01 Cutini, Michele; Corno, Marta; Ugliengo, Piero
Models for biomedical interfaces: A computational study of quinone-functionalized amorphous silica surface features
2017-01-01 Corno, Marta; Delle Piane, Massimo; Choquet, Patrick; Ugliengo, Piero
Phase diagrams of the LiBH4-NaBH4-KBH4 system
2017-01-01 Dematteis, Erika M.; Pinatel, Eugenio R.; Corno, Marta; Jensen, Torben R.; Baricco, Marcello
Forsterite Surfaces as Models of Interstellar Core Dust Grains: Computational Study of Carbon Monoxide Adsorption
2017-01-01 Zamirri, Lorenzo; Corno, Marta; Rimola, Albert; Ugliengo, Piero
How strong are H-bonds at the fully hydroxylated silica surfaces? Insights from the B3LYP electron density topological analysis
2017-01-01 Musso, Federico; Casassa, Silvia; Corno, Marta; Ugliengo, Piero
Assessment of different quantum mechanical methods for the prediction of structure and cohesive energy of molecular crystals
2016-01-01 Cutini, Michele; Civalleri, Bartolomeo; Corno, Marta; Orlando, Roberto; Brandenburg Jan, Gerit; Maschio, Lorenzo; Ugliengo, Piero
Propionic acid derivatives confined in mesoporous silica: monomers or dimers? The case of ibuprofen investigated by static and dynamic ab initio simulations
2016-01-01 Delle Piane, Massimo; Corno, Marta; Ugliengo, Piero
Water at hydroxyapatite surfaces: the effect of coverage and surface termination as investigated by all-electron B3LYP-D* simulations
2016-01-01 Chiatti, Fabio; Delle Piane, Massimo; Ugliengo, Piero; Corno, Marta
A thermodynamic investigation of the LiBH4-NaBH4 system
2016-01-01 Dematteis Erika, M.; Roedern, Elsa; Pinatel Eugenio, R.; Corno, Marta; Jensen Torben, R.; Baricco, Marcello
Elucidating the fundamental forces in protein crystal formation: The case of crambin
2016-01-01 Delle Piane, Massimo; Corno, Marta; Orlando, Roberto; Dovesi, Roberto; Ugliengo, Piero
Simulation and Experiment Reveal a Complex Scenario for the Adsorption of an Antifungal Drug in Ordered Mesoporous Silica
2015-01-01 Gignone, Andrea; Delle Piane, Massimo; Corno, Marta; Ugliengo, Piero; Onida, Barbara
Computational Study of Acidic and Basic Functionalized Crystalline Silica Surfaces as a Model for Biomaterial Interfaces
2015-01-01 Corno, Marta; Delle Piane, Massimo; Monti, Susanna; Moreno Couranjou, Maryline; Choquet, Patrick; Ugliengo, Piero
Surface Modeling of Ceramic Biomaterials
2015-01-01 Corno, Marta; Piero, Ugliengo
Silica-based materials as drug adsorbents: First principle investigation on the role of water microsolvation on ibuprofen adsorption
2014-01-01 Massimo Delle, Piane; Stefano, Vaccari; Corno, Marta; Piero, Ugliengo
CO32– Mobility in Carbonate Apatite As Revealed by Density Functional Modeling
2014-01-01 Francesca, Peccati; Corno, Marta; Massimo Delle, Piane; Gianfranco, Ulian; Piero, Ugliengo; Giovanni, Valdrè
Large-Scale B3LYP Simulations of Ibuprofen Adsorbed in MCM-41 Mesoporous Silica as Drug Delivery System
2014-01-01 Massimo Delle, Piane; Corno, Marta; Alfonso, Pedone; Roberto, Dovesi; Piero, Ugliengo
DFT investigation of structural and vibrational properties of type B and mixed A-B carbonated hydroxylapatite
2014-01-01 G., Ulian; G., Valdrè; Corno, Marta; P., Ugliengo
Halide substitution in Ca(BH4)2
2014-01-01 Hilde, Grove; Line H., Rude; Torben R., Jensen; Corno, Marta; Piero, Ugliengo; Marcello, Baricco; Magnus H., Sørby; Bjørn C., Hauback
Effects of metastability on hydrogen sorption in fluorine substituted hydrides
2014-01-01 E. R., Pinatel; Corno, Marta; P., Ugliengo; M., Baricco
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