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Journal of Chemical Theory and Computation|December 2, 2015
Accurate First-Principle Prediction of (29)Si and (17)O NMR Parameters in SiO2 Polymorphs: The Cases of Zeolites Sigma-2 and FerrieriteAlfonso Pedone, Michele Pavone, Maria Cristina Menziani, et al.
ACS Chemical Neuroscience|September 14, 2020
Computational Insights into the Binding of Monolayer-Capped Gold Nanoparticles onto Amyloid-β FibrilsFrancesco Tavanti, Alfonso Pedone, Maria Cristina Menziani, et al.
The Journal of Physical Chemistry. B|February 17, 2011
Fluorine environment in bioactive glasses: ab initio molecular dynamics simulationsJamieson K Christie, Alfonso Pedone, Maria Cristina Menziani, et al.
Molecules (Basel, Switzerland)|January 21, 2023
Can DFT Calculations Provide Useful Information for SERS Applications?Maurizio Muniz-Miranda, Francesco Muniz-Miranda, Maria Cristina Menziani, et al.
Nanomaterials (Basel, Switzerland)|September 9, 2022
DFT and TD-DFT Study of the Chemical Effect in the SERS Spectra of Piperidine Adsorbed on Silver Colloidal NanoparticlesFrancesco Muniz-Miranda, Alfonso Pedone, Maria Cristina Menziani, et al.
Journal of Chemical Theory and Computation|August 11, 2018
Assessment of Density Functional Approximations for Highly Correlated Oxides: The Case of CeO2 and Ce2O3Luca Brugnoli, Anna Maria Ferrari, Bartolomeo Civalleri, et al.
Molecules (Basel, Switzerland)|March 28, 2024
Quantum-Chemistry Study of the Hydrolysis Reaction Profile in Borate Networks: A BenchmarkFrancesco Muniz-Miranda, Leonardo Occhi, Francesco Fontanive, et al.
Physical Chemistry Chemical Physics : PCCP|August 18, 2010
Extension of the AMBER force-field for the study of large nitroxides in condensed phases: an ab initio parameterizationEmiliano Stendardo, Alfonso Pedone, Paola Cimino, et al.
Scientific Reports|February 21, 2020
Structural origins of the Mixed Alkali Effect in Alkali Aluminosilicate Glasses: Molecular Dynamics Study and its AssessmentFederica Lodesani, Maria Cristina Menziani, Hiroyuki Hijiya, et al.
Scientific Reports|October 21, 2020
Disclosing crystal nucleation mechanism in lithium disilicate glass through molecular dynamics simulations and free-energy calculationsFederica Lodesani, Maria Cristina Menziani, Kei Maeda, et al.
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