PRESTI, DAVIDE

PRESTI, DAVIDE  

Dipartimento di Scienze Chimiche e Geologiche  

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Risultati 1 - 12 di 12 (tempo di esecuzione: 0.019 secondi).
Titolo Data di pubblicazione Autore(i) File
Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study 1-gen-2014 Presti, Davide; Fréderic, Labat; Pedone, Alfonso; Michael J., Frisch; Hrant P., Hratchian; Ilaria, Ciofini; Menziani, Maria Cristina; Carlo, Adamo
Electronic and optical properties of the Au22[1,8-bis(diphenylphosphino) octane]6 nanoclusters disclosed by DFT and TD-DFT calculations 1-gen-2016 MUNIZ MIRANDA, Francesco; Presti, Davide; Menziani, Maria Cristina; Pedone, Alfonso
Experimental and DFT Characterization of Halloysite Nanotubes Loaded with Salicylic Acid 1-gen-2016 Spepi, Alessio; Duce, Celia; Pedone, Alfonso; Presti, Davide; Rivera, José Gonzalez; Ierardi, Vincenzo; Tiné, Maria Rosaria
Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations 1-gen-2016 Presti, Davide; Pedone, Alfonso; Mancini, Giordano; Duce, Celia; Tiné, Maria Rosaria; Barone, Vincenzo
Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach 1-gen-2016 Presti, Davide; Labat, Frédéric; Pedone, Alfonso; Frisch, Michael J.; Hratchian, Hrant P.; Ciofini, Ilaria; Menziani, Maria Cristina; Adamo, Carlo
A Modular Implementation for the Simulation of 1D and 2D Solid-State NMR Spectra of Quadrupolar Nuclei in the Virtual Multifrequency Spectrometer-Draw Graphical Interface 1-gen-2017 Presti, Davide; Pedone, Alfonso; Licari, Daniele; Barone, Vincenzo
On the ability of Periodic Dispersion-Corrected DFT Calculations to Predict Molecular Crystal Polymorphism in para-diiodobenzene 1-gen-2012 Pedone, Alfonso; Presti, Davide; Menziani, Maria Cristina
Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme 1-gen-2016 Presti, Davide; Pedone, Alfonso; Ciofini, Ilaria; Labat, Frédéric; Menziani, Maria Cristina; Adamo, Carlo
Oxalyl Dihydrazide Polymorphism: a Periodic Dispersion-Corrected DFT and MP2 Investigation. 1-gen-2014 Presti, Davide; Pedone, Alfonso; Menziani, Maria Cristina; B., Civalleri; Lorenzo, Maschio
Supercritical CO2 Confined in Palygorskite and Sepiolite Minerals: A Classical Molecular Dynamics Investigation 1-gen-2016 MUNIZ MIRANDA, Francesco; Lodesani, Federica; Tavanti, Francesco; Presti, Davide; Malferrari, Daniele; Pedone, Alfonso
Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory 1-gen-2017 Presti, Davide; Wilbraham, Liam; Targa, Cecilia; Labat, Frédéric; Pedone, Alfonso; Menziani, Maria Cristina; Ciofini, Ilaria; Adamo, Carlo
Unraveling the Polymorphism of [(p-cymene)Ru(κN-INA)Cl2] through Dispersion-Corrected DFT and NMR GIPAW Calculations 1-gen-2014 PRESTI, DAVIDE; PEDONE, Alfonso; MENZIANI, Maria Cristina