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List of works by Nadia Rega

Ab-initio molecular dynamics and hybrid explicit-implicit solvation model for aqueous and nonaqueous solvents: GFP chromophore in water and methanol solution as case study

scientific article published on 08 August 2020

An electron density based analysis to establish the electronic adiabaticity of proton coupled electron transfer reactions

scientific article published on 05 June 2020

Cover Image, Volume 41, Issue 26

scientific article published on 28 August 2020

Exploring Nuclear Photorelaxation of Pyranine in Aqueous Solution: An Integrated Ab-Initio Molecular Dynamics and Time Resolved Vibrational Analysis Approach.

scientific article published on 21 February 2018

Free Energy Profiles of Proton Transfer Reactions: Density Functional Benchmark from Biased Ab Initio Dynamics

scientific article published on 07 February 2022

Modeling Excited-State Proton Transfer to Solvent: A Dynamics Study of a Super Photoacid with a Hybrid Implicit/Explicit Solvent Model

scientific article published on 28 October 2020

Modeling the Electron Transfer Chain in an Artificial Photosynthetic Machine

scientific article published on 03 November 2020

Multiresolution continuous wavelet transform for studying coupled solute-solvent vibrations via ab initio molecular dynamics

scientific article published on 05 October 2020

The mechanism of a green fluorescent protein proton shuttle unveiled in the time-resolved frequency domain by excited state ab initio dynamics

scientific article published on 2 January 2018

Ultrafast photo-induced processes in complex environments: The role of accuracy in excited-state energy potentials and initial conditions

scientific article published in 2022

Unveiling anharmonic coupling by means of excited state ab initio dynamics: application to diarylethene photoreactivity

article

Unveiling the Reactivity of a Synthetic Mimic of the Oxygen Evolving Complex.

scientific article

Unveiling the structure of a novel artificial heme-enzyme with peroxidase-like activity: A theoretical investigation

scientific article published on 09 August 2018

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