PRESTI, DAVIDE
PRESTI, DAVIDE
Dipartimento di Scienze Chimiche e Geologiche
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
2017 Presti, Davide; Pedone, Alfonso; Licari, Daniele; Barone, Vincenzo
Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study
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
2016 MUNIZ MIRANDA, Francesco; Presti, Davide; Menziani, Maria Cristina; Pedone, Alfonso
Experimental and DFT Characterization of Halloysite Nanotubes Loaded with Salicylic Acid
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
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
2016 Presti, Davide; Labat, Frédéric; Pedone, Alfonso; Frisch, Michael J.; Hratchian, Hrant P.; Ciofini, Ilaria; Menziani, Maria Cristina; Adamo, Carlo
On the ability of Periodic Dispersion-Corrected DFT Calculations to Predict Molecular Crystal Polymorphism in para-diiodobenzene
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
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.
2014 Presti, Davide; Pedone, Alfonso; Menziani, Maria Cristina; B., Civalleri; Lorenzo, Maschio
Structure Analysis and Properties Calculations
2022 Presti, D.; Muniz-Miranda, F.; Tavanti, F.; Pedone, A.
Supercritical CO2 Confined in Palygorskite and Sepiolite Minerals: A Classical Molecular Dynamics Investigation
2016 MUNIZ MIRANDA, Francesco; Lodesani, Federica; Tavanti, Francesco; Presti, Davide; Malferrari, Daniele; Pedone, Alfonso
Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory
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
2014 Presti, Davide; Pedone, Alfonso; Menziani, Maria Cristina
| Titolo | Data di pubblicazione | Autore(i) | File |
|---|---|---|---|
| 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 | |
| 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 | |
| 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 | |
| Structure Analysis and Properties Calculations | 1-gen-2022 | Presti, D.; Muniz-Miranda, F.; Tavanti, F.; Pedone, A. | |
| 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 |