Davide Presti

University of Modena and Reggio Emilia — Italy

Materials Science · Physical Sciences

16h-index701citations28works0.02yr avg
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Research Topics

X-ray Diffraction in Crystallography(6), Advanced Chemical Physics Studies(5), Crystallography and molecular interactions(4), Photochemistry and Electron Transfer Studies(4), Metal-Organic Frameworks: Synthesis and Applications(3)

Publications28 total

Structure Analysis and Properties Calculations
2022· 8 citedOpen Access
In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide Dye
Journal of Chemical Theory and Computation·2021· 11 citedOpen Access
Visible-Light-Driven Photocatalytic Coupling of Benzylamine over Titanium-Based MIL-125-NH<sub>2</sub> Metal–Organic Framework: A Mechanistic Study
The Journal of Physical Chemistry C·2020· 23 citedOpen Access
Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies
Theoretical Chemistry Accounts·2020· 7 cited
Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe–2S] Systems
The Journal of Physical Chemistry C·2019· 27 cited
Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)<sub>2</sub>] by Gas Adsorption
Journal of the American Chemical Society·2019· 87 citedOpen Access
CCDC 1904721: Experimental Crystal Structure Determination
The Cambridge Structural Database·2019Open Access
CCDC 1904722: Experimental Crystal Structure Determination
The Cambridge Structural Database·2019Open Access
CCDC 1904723: Experimental Crystal Structure Determination
The Cambridge Structural Database·2019Open Access
Full Correlation in a Multiconfigurational Study of Bimetallic Clusters: Restricted Active Space Pair-Density Functional Theory Study of [2Fe–2S] Systems
2019
Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT
The Journal of Physical Chemistry C·2018· 24 cited
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
Journal of Chemical Theory and Computation·2017· 20 cited
Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory
The Journal of Physical Chemistry C·2017· 71 citedOpen Access
Supercritical CO<sub>2</sub> Confined in Palygorskite and Sepiolite Minerals: A Classical Molecular Dynamics Investigation
The Journal of Physical Chemistry C·2016· 21 citedOpen Access
Experimental and DFT Characterization of Halloysite Nanotubes Loaded with Salicylic Acid
The Journal of Physical Chemistry C·2016· 39 citedOpen Access
On the Use of Benchmarks for Multiple Properties
Computation·2016· 6 citedOpen Access
Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme
Theoretical Chemistry Accounts·2016· 16 citedOpen Access
Modeling emission features of salicylidene aniline molecular crystals: A QM/QM’ approach
Journal of Computational Chemistry·2016· 31 citedOpen Access
Electronic and optical properties of the Au22[1,8-bis(diphenylphosphino) octane]6 nanoclusters disclosed by DFT and TD-DFT calculations
Theoretical Chemistry Accounts·2015· 16 citedOpen Access
Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations
Physical Chemistry Chemical Physics·2015· 46 cited
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Frequent Co-authors

Alfonso Pedone(13), Laura Gagliardi(8), Maria Cristina Menziani(8), Bartolomeo Civalleri(4), Michael L. Aubrey(4), Matthew T. Kapelewski(4), Jonathan F. Melville(4), Julia Oktawiec(4), Jeffrey R. Long(4), Frédèric Labat(4), Ilaria Ciofini(4), Carlo Adamo(4), Donald G. Truhlar(4), Andreas Savin(3), Francesco Muniz‐Miranda(3), Pascal Pernot(2), Michael J. Frisch(2), Hrant P. Hratchian(2), Celia Duce(2), Maria Rosaria Tinè(2)