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List of works by Marco Fusè

CPL Spectra of Camphor Derivatives in Solution by an Integrated QM/MD Approach

scientific article published on 07 July 2020

Cascade Reaction by Chemo- and Biocatalytic Approaches to Obtain Chiral Hydroxy Ketones and anti 1,3-Diols.

scientific article published on 25 May 2018

Chemical bonding in cuprous complexes with simple nitriles: octet rule and resonance concepts versus quantitative charge-redistribution analysis

scientific article published on 25 June 2020

Computational simulation of vibrationally resolved spectra for spin-forbidden transitions.

scientific article

Diving into Chemical Bonding: An Immersive Analysis of the Electron Charge Rearrangement through Virtual Reality

article by Andrea Salvadori et al published 2 October 2018 in Journal of Computational Chemistry

Exploiting coordination geometry to selectively predict the σ-donor and π-acceptor abilities of ligands: a back-and-forth journey between electronic properties and spectroscopy

scientific article published on 19 February 2018

Molecular Dynamics Simulations Enforcing Nonperiodic Boundary Conditions: New Developments and Application to the Solvent Shifts of Nitroxide Magnetic Parameters

scientific article published on 08 March 2022

On the relation between carbonyl stretching frequencies and the donor power of chelating diphosphines in nickel dicarbonyl complexes

scientific article

Toward Fully Unsupervised Anharmonic Computations Complementing Experiment for Robust and Reliable Assignment and Interpretation of IR and VCD Spectra from Mid-IR to NIR: The Case of 2,3-Butanediol and trans-1,2-Cyclohexanediol

scientific article published on 27 January 2020

Towards the SMART workflow system for computational spectroscopy

scientific article published on 16 October 2018

Two-level stochastic search of low-energy conformers for molecular spectroscopy: implementation and validation of MM and QM models

scientific article published on 01 September 2019

Unsupervised search of low-lying conformers with spectroscopic accuracy: A two-step algorithm rooted into the island model evolutionary algorithm

scientific article published on 01 September 2020

VCD spectroscopy as an excellent probe of chiral metal complexes containing a carbon monoxide vibrational chromophore

scientific article published on 01 June 2015

Vibrational circular dichroism and chiroptical properties of chiral Ir(iii) luminescent complexes

article

Vibrational circular dichroism under the quantum magnifying glass: from the electronic flow to the spectroscopic observable

scientific article published on 01 February 2019

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