Search Results - "Tilocca, A."

Structure and biological activity of glasses and ceramics by Cormack, A. N., Tilocca, A.

“…Biomaterials for repairing and regenerating parts of the human body play a key role in contemporary medicine, and have an increasing impact in modern society…”
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Statics and Dynamics of Ethane Molecules in AlPO4-5:  A Molecular Dynamics Simulation Study by Demontis, P, Gulín González, J, Suffritti, G. B, Tilocca, A

“…From an experimental perspective, there has been disagreement among researchers on whether ethane would display single-file or normal diffusive behavior in the…”
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About the influence of lattice vibrations on the diffusion of methane in a cation-free LTA zeolite by Fritzsche, S., Wolfsberg, M., Haberlandt, R., Demontis, P., Suffritti, G.B., Tilocca, A.

“…The influence of lattice vibrations on the diffusion of methane in a cation-free zeolite of structure Type LTA is examined. It is shown that contrary to…”
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An effective harmonic potential for aluminophosphate molecular sieves : application to AlPO4-5 by DEMONTIS, P, GULIN GONZALEZ, J, SUFFRITTI, G. B, TILOCCA, A, DE LAS POZAS, C

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Introduction: Structure and biological activity of glasses and ceramics by Cormack, A. N., Tilocca, A.

“…Biomaterials for repairing and regenerating parts of the human body play a key role in contemporary medicine, and have an increasing impact in modern society…”
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Structure and Reactivity of Water Layers on Defect-Free and Defective Anatase TiO2(101) Surfaces by Tilocca, Antonio, Selloni, Annabella

“…The adsorption of thin water overlayers on the (101) surface of TiO2 anatase has been studied through Car-Parrinello molecular dynamics (CPMD) simulations. We…”
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Vertical and Lateral Order in Adsorbed Water Layers on Anatase TiO2(101) by Tilocca, Antonio, Selloni, Annabella

“…The structure and energetics of thin water overlayers on the (101) surface of TiO2-anatase have been studied through first-principles molecular dynamics…”
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Methanol Adsorption and Reactivity on Clean and Hydroxylated Anatase(101) Surfaces by Tilocca, Antonio, Selloni, Annabella

“…The adsorption and reactivity of methanol on TiO2 anatase(101) surfaces are studied through first-principles total energy calculations and Car−Parrinello…”
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O 2 and Vacancy Diffusion on Rutile(110): Pathways and Electronic Properties by Tilocca, Antonio, Selloni, Annabella

“…Abstract The binding structures and diffusion pathways of molecular oxygen on a defective TiO 2 (110) surface are studied by means of a recently developed…”
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Spectroscopic identification and quantitative analysis of binary mixtures using artificial neural networks by Ganadu, M.L., Lubinu, G., Tilocca, A., Amendolia, S.R.

“…This work deals with the application of artificial neural networks to two common problems in spectroscopy: the identification of distorted UV-visible spectra…”
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Adsorption of Water on Reconstructed Rutile TiO2(011)-(2×1):  TiO Double Bonds and Surface Reactivity by Di Valentin, Cristiana, Tilocca, Antonio, Selloni, Annabella, Beck, T. J, Klust, Andreas, Batzill, Matthias, Losovyj, Yaroslav, Diebold, Ulrike

“…Recent combined experimental and theoretical studies (Beck et al., Phys. Rev. Lett. 2004, 93, 036104) have provided evidence for TiO double-bonded titanyl…”
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On the unusual stability of Maya blue paint: molecular dynamics simulations by Fois, Ettore, Gamba, Aldo, Tilocca, Antonio

“…Classical molecular dynamics simulations of the indigo-containing clay palygorskite (Maya blue) have been carried out at different temperatures in order to get…”
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Mixed dissociated/molecular monolayer of water on the TiO2(011)-(2×1) surface by BECK, T. J, KLUST, Andreas, BATZILL, Matthias, DIEBOLD, Ulrike, DI VALENTIN, Cristiana, TILOCCA, Antonio, SELLONI, Annabella

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Structure and Dynamics of the Flexible Triple Helix of Water inside VPI-5 Molecular Sieves by Fois, Ettore, Gamba, Aldo, Tilocca, Antonio

“…The complex structural pattern described by water molecules in the channels of the large-pore VPI-5 aluminophosphate has been investigated through…”
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First-Principles Molecular Dynamics Investigation of the d-Amino Acid Oxidative Half-Reaction Catalyzed by the Flavoenzyme d-Amino Acid Oxidase by Tilocca, Antonio, Gamba, Aldo, Vanoni, Maria Antonietta, Fois, Ettore

“…Large-scale Car−Parrinello molecular dynamics simulations of d-alanine oxidation catalyzed by the flavoenzyme d-amino acid oxidase have been carried out. A…”
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Detecting Fabric Defects with a Neural Network Using Two Kinds of Optical Patterns by Tilocca, Antonio, Borzone, Paolo, Carosio, Stefano, Durante, Antonio

“…In this work, we present a new direct approach to automatic fabric inspection based on an optical acquisition system and an artificial neural network (ANN) to…”
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Molecular dynamics studies of chemical processes in zeolites by Delogu, F., Demontis, P., Suffritti, G. B., Tilocca, A.

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Statics and dynamics of ethane molecules in AlPO(4)-5: a molecular dynamics simulation study by Demontis, P, Gulín González, J, Suffritti, G B, Tilocca, A

“…From an experimental perspective, there has been disagreement among researchers on whether ethane would display single-file or normal diffusive behavior in the…”
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Statics and Dynamics of Ethane Molecules in AlPO 4 -5:  A Molecular Dynamics Simulation Study by Demontis, P., Gulín González, J., Suffritti, G. B., Tilocca, A.

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An effective harmonic potential for aluminophosphate molecular sieves: application to AlPO 4-5 by Demontis, P, Gulı́n González, J, Suffritti, G.B, Tilocca, A, de las Pozas, C

“…In view of the simulation of the structural and vibrational behaviour of aluminophosphate molecular sieves and its long time scale influence on diffusive and…”
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