| Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry P Pernot, B Civalleri, D Presti, A Savin The Journal of Physical Chemistry A 119 (21), 5288-5304, 2015 | 105 | 2015 |
| Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)2] by Gas Adsorption ML Aubrey, MT Kapelewski, JF Melville, J Oktawiec, D Presti, L Gagliardi, ... Journal of the American Chemical Society 141 (12), 5005-5013, 2019 | 93 | 2019 |
| Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory D Presti, L Wilbraham, C Targa, F Labat, A Pedone, MC Menziani, I Ciofini, ... The Journal of Physical Chemistry C, 2017 | 69 | 2017 |
| On choosing the best density functional approximation B Civalleri, D Presti, R Dovesi, A Savin Chem. Modell 9, 168-185, 2012 | 56 | 2012 |
| Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study D Presti, F Labat, A Pedone, MJ Frisch, HP Hratchian, I Ciofini, ... Journal of Chemical Theory and Computation 10 (12), 5577-5585, 2014 | 53 | 2014 |
| Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations D Presti, A Pedone, G Mancini, C Duce, MR Tiné, V Barone Physical Chemistry Chemical Physics 18 (3), 2164-2174, 2016 | 44 | 2016 |
| Experimental and DFT Characterization of Halloysite Nanotubes Loaded with Salicylic Acid A Spepi, C Duce, A Pedone, D Presti, JG Rivera, V Ierardi, MR Tiné The Journal of Physical Chemistry C 120 (47), 26759-26769, 2016 | 36 | 2016 |
| Modeling emission features of salicylidene aniline molecular crystals: A QM/QM’ approach D Presti, F Labat, A Pedone, MJ Frisch, HP Hratchian, I Ciofini, ... Journal of Computational Chemistry, 2016 | 36 | 2016 |
| Oxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigation D Presti, A Pedone, MC Menziani, B Civalleri, L Maschio CrystEngComm 16 (1), 102-109, 2014 | 27 | 2014 |
| Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe-2S] Systems D Presti, SJ Stoneburner, DG Truhlar, L Gagliardi The Journal of Physical Chemistry C, 2019 | 22 | 2019 |
| Visible-Light-Driven Photocatalytic Coupling of Benzylamine over Titanium-Based MIL-125-NH2 Metal–Organic Framework: A Mechanistic Study JG Vitillo, D Presti, I Luz, FX Llabres i Xamena, S Bordiga The Journal of Physical Chemistry C 124 (43), 23707-23715, 2020 | 20 | 2020 |
| Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT D Presti, DG Truhlar, L Gagliardi The Journal of Physical Chemistry C 122 (22), 12061-12070, 2018 | 20 | 2018 |
| On the ability of periodic dispersion-corrected DFT calculations to predict molecular crystal polymorphism in para-diiodobenzene A Pedone, D Presti, MC Menziani Chemical Physics Letters 541, 12-15, 2012 | 20 | 2012 |
| 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 D Presti, A Pedone, D Licari, V Barone Journal of Chemical Theory and Computation 13 (5), 2215-2229, 2017 | 19 | 2017 |
| Supercritical CO2 Confined in Palygorskite and Sepiolite Minerals: A Classical Molecular Dynamics Investigation F Muniz-Miranda, F Lodesani, F Tavanti, D Presti, D Malferrari, A Pedone The Journal of Physical Chemistry C 120 (47), 26945-26954, 2016 | 18 | 2016 |
| Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme D Presti, A Pedone, I Ciofini, F Labat, MC Menziani, C Adamo Theoretical Chemistry Accounts 135 (86), 2016 | 18 | 2016 |
| Electronic and optical properties of the Au22[1,8-bis(diphenylphosphino) octane]6 nanoclusters disclosed by DFT and TD-DFT calculations F Muniz-Miranda, D Presti, MC Menziani, A Pedone Theoretical Chemistry Accounts, 2016 | 16 | 2016 |
| Unraveling the Polymorphism of [(p-cymene) Ru (κN-INA) Cl2] through Dispersion-Corrected DFT and NMR GIPAW Calculations D Presti, A Pedone, MC Menziani Inorganic chemistry 53 (15), 7926-7935, 2014 | 14 | 2014 |
| In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide Dye F Segatta, M Russo, DR Nascimento, D Presti, F Rigodanza, A Nenov, ... Journal of chemical theory and computation 17 (11), 7134-7145, 2021 | 11 | 2021 |
| Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies D Presti, J Kadlec, DG Truhlar, L Gagliardi Theor. Chem. Acc. 139, 2020 | 6 | 2020 |
Alfonso PEDONEUniversity of Modena and Reggio EmiliaEmail được xác minh tại unimore.it