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List of works by Davide Presti

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.

scientific article published on 12 April 2017

Chemiresistive Detection of Gaseous Hydrocarbons and Interrogation of Charge Transport in Cu[Ni(2,3-pyrazinedithiolate)2] by Gas Adsorption

scientific article published on 13 March 2019

Computational Protocol for Modeling Thermochromic Molecular Crystals: Salicylidene Aniline As a Case Study

scientific article published in December 2014

In Silico Ultrafast Nonlinear Spectroscopy Meets Experiments: The Case of Perylene Bisimide Dye

scientific article published on 22 October 2021

Insights into structural and dynamical features of water at halloysite interfaces probed by DFT and classical molecular dynamics simulations.

scientific article published on 22 December 2015

Intramolecular Charge Transfer and Local Excitation in Organic Fluorescent Photoredox Catalysts Explained by RASCI-PDFT

Modeling emission features of salicylidene aniline molecular crystals: A QM/QM' approach

scientific article published on 5 January 2016

On the ability of periodic dispersion-corrected DFT calculations to predict molecular crystal polymorphism in para-diiodobenzene

Optical properties of the dibenzothiazolylphenol molecular crystals through ONIOM calculations: the effect of the electrostatic embedding scheme

Oxalyl dihydrazide polymorphism: a periodic dispersion-corrected DFT and MP2 investigation

article

Prediction uncertainty of density functional approximations for properties of crystals with cubic symmetry

scientific article published on 10 February 2015

Supercritical CO2 Confined in Palygorskite and Sepiolite Minerals: A Classical Molecular Dynamics Investigation

Understanding Aggregation-Induced Emission in Molecular Crystals: Insights from Theory

Unraveling the polymorphism of [(p-cymene)Ru(κN-INA)Cl₂] through dispersion-corrected DFT and NMR GIPAW calculations

scientific article published on 14 July 2014

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