PEDONE, Alfonso

PEDONE, Alfonso  

Dipartimento di Scienze Chimiche e Geologiche  

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Risultati 1 - 20 di 143 (tempo di esecuzione: 0.041 secondi).
Titolo Data di pubblicazione Autore(i) File
A computational multiscale strategy of the study of amorphous materials 1-gen-2007 Malavasi, Gianluca; Menziani, Maria Cristina; Pedone, Alfonso; Civalleri, B; Corno, M; Ugliengo, P.
A new self-consistent empirical interatomic potential model for oxides, silicates, and silica-based glasses 1-gen-2006 Pedone, Alfonso; Malavasi, Gianluca; Menziani, Maria Cristina; An, Cormack; Segre, Ulderico
A Theoretical Multi-level Approach for the Study of Optical Properties of Organic Dyes in Solution. 1-gen-2010 V., Barone; J., Bloino; S., Monti; PEDONE, Alfonso; G., Prampolini
Absorption and Emission Spectra of Fluorescent Silica Nanoparticles from TD-DFT/MM/PCM calculations 1-gen-2011 Pedone, Alfonso; G., Prampolini; S., Monti; V., Barone
Absorption and Emission UV-Vis Spectra of the TRITC Fluorophore molecule in solution: a quantum mechanical study. 1-gen-2010 Pedone, Alfonso; J., Bloino; S., Monti; G., Prampolini; V., Barone
Accurate First-Principle Prediction of 29Si and 17O NMR Parameters in SiO2 Polymorphs: The Cases of Zeolites Sigma-2 and Ferrierite 1-gen-2008 Pedone, Alfonso; Pavone, M; Menziani, Maria Cristina; Barone, V.
Adsorption of Trans-Zeatin on Laser-Ablated Gold Nanoparticles for Transport into Plant Cells and Growth Stimulation 1-gen-2019 Zoppi, A.; Caporali, S.; Muniz-Miranda, F.; Pedone, A.; Muniz-Miranda, M.
An ab initio parameterized interatomic force field for hydroxyapatite 1-gen-2007 Pedone, Alfonso; M., Corno; B., Civalleri; Malavasi, Gianluca; Menziani, Maria Cristina; Segre, Ulderico; P., Ugliengo
An integrated computational protocol for the accurate prediction of EPR and PNMR parameters of nitroxide radicals in solution. 1-gen-2010 V., Barone; P., Cimino; Pedone, Alfonso
The antioxidant properties of Ce-containing bioactive glass nanoparticles explained by Molecular Dynamics simulations 1-gen-2016 Pedone, Alfonso; MUNIZ MIRANDA, Francesco; Menziani, Maria Cristina; Tilocca, Antonio
Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3 1-gen-2018 Brugnoli, Luca; Ferrari, Anna Maria; Civalleri, Bartolomeo; Pedone, Alfonso; Menziani, Maria Cristina
Assessment of Exchange-Correlation Functionals in Reproducing the Structure and Optical Gap of Organic-Protected Gold Nanoclusters 1-gen-2014 Francesco Muniz, Miranda; Menziani, Maria Cristina; Pedone, Alfonso
Assessment of interatomic parameters for the reproduction of borosilicate glass structures via DFT‐GIPAW calculations 1-gen-2019 Fortino, Mariagrazia; Berselli, Alessandro; Stone‐weiss, Nicholas; Deng, Lu; Goel, Ashutosh; Du, Jincheng; Pedone, Alfonso
Assessment of the basis set effect on the structural and electronic properties of organic-protected gold nanoclusters 1-gen-2016 MUNIZ MIRANDA, Francesco; Menziani, Maria Cristina; Pedone, Alfonso
An atomic-level look at the structure-property relationship of cerium-doped glasses using classical molecular dynamics 1-gen-2018 Pedone, Alfonso; Tavanti, Francesco; Malavasi, Gianluca; Menziani, Maria Cristina
B3LYP Simulation of the Full Vibrational Spectrum of 45S5 Bioactive Silicate Glass compared to v-Silica 1-gen-2008 M., Corno; Pedone, Alfonso; R., Dovesi; P., Ugliengo
Benchmarking TD-DFT against vibrationally resolved absorption spectra at room temperature: 7-aminocoumarins as test cases 1-gen-2015 MUNIZ MIRANDA, Francesco; Pedone, Alfonso; Battistelli, Giulia; Montalti, Marco; Bloino, Julien; Barone, Vincenzo
Biasing crystallization in fused silica: An assessment of optimal metadynamics parameters 1-gen-2022 Lodesani, F.; Menziani, M. C.; Urata, S.; Pedone, A.
Bioglasses: glasses for medical applications 1-gen-2013 Lusvardi, Gigliola; Malavasi, Gianluca; Menabue, Ledi; Menziani, Maria Cristina; Pedone, Alfonso
Calcium environment in silicate and aluminosilicate glasses probed by (43)Ca MQMAS NMR experiments and MD-GIPAW calculations 1-gen-2015 Gambuzzi, Elisa; Pedone, Alfonso; Menziani, Maria Cristina; Angeli, Frédéric; Florian, Pierre; Charpentier, Thibault