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List of works by Mariachiara Pastore

Accounting for Vibronic Features through a Mixed Quantum-Classical Scheme: Structure, Dynamics, and Absorption Spectra of a Perylene Diimide Dye in Solution

scientific article published on 30 October 2020

Adsorption mechanisms of fatty acids on fluorite unraveled by infrared spectroscopy and first-principles calculations

scientific article published on 23 September 2020

Dynamical and Environmental Effects on the Optical Properties of an Heteroleptic Ru(II)-Polypyridine Complex: A Multilevel Approach Combining Accurate Ground and Excited State QM-Derived Force Fields, MD and TD-DFT

scientific article published on 11 December 2018

Electronic structure and optical properties of isolated and TiO2 -grafted free base porphyrins for water oxidation: A challenging test case for DFT and TD-DFT

scientific article published on 11 July 2019

How the Interplay among Conformational Disorder, Solvation, Local, and Charge-Transfer Excitations Affects the Absorption Spectrum and Photoinduced Dynamics of Perylene Diimide Dimers: A Molecular Dynamics/Quantum Vibronic Approach

scientific article published on 04 April 2022

Impact of the fac/ mer Isomerism on the Excited-State Dynamics of Pyridyl-carbene Fe(II) Complexes

scientific article published on 05 April 2019

Iron's Wake: The Performance of Quantum Mechanical-Derived Versus General-Purpose Force Fields Tested on a Luminescent Iron Complex

scientific article published on 06 July 2020

Iron(ii) complexes with diazinyl-NHC ligands: impact of π-deficiency of the azine core on photophysical properties

scientific article published on 31 May 2019

Short- and Long-Range Solvation Effects on the Transient UV-Vis Absorption Spectra of a Ru(II)-Polypyridine Complex Disentangled by Nonequilibrium Molecular Dynamics

scientific article published on 16 May 2019

Structure and Energetics of Dye-Sensitized NiO Interfaces in Water from Ab Initio MD and Large-Scale GW Calculations

scientific article published on 29 July 2021

Understanding the Structural and Electronic Properties of Photoactive Tungsten Oxide Nanoparticles from Density Functional Theory and <i>GW</i> Approaches

scientific article published on 09 May 2021

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