List of works - Tommaso Giovannini

A General Route to Include Pauli Repulsion and Quantum Dispersion Effects in QM/MM Approaches.

scientific article published on 12 September 2017

A classical picture of subnanometer junctions: an atomistic Drude approach to nanoplasmonics

scientific article published on 01 March 2019

A combined experimental and theoretical study of optical rotatory dispersion for (R)-glycidyl methyl ether in aqueous solution

scientific article published on 01 February 2019

Absorption Properties of Large Complex Molecular Systems: The DFTB/Fluctuating Charge Approach

scientific article published on 21 February 2022

Calculation of IR Spectra with a Fully Polarizable QM/MM Approach Based on Fluctuating Charges and Fluctuating Dipoles

scientific article published on 06 September 2019

Calculation of Linear and Non-linear Electric Response Properties of Systems in Aqueous Solution: A Polarizable Quantum/Classical Approach with Quantum Repulsion Effects

scientific article published on 15 October 2020

Can the Resonance Raman Optical Activity Spectrum Display Sign Alternation?

scientific article published on 30 August 2016

Effective Fully Polarizable QM/MM Approach To Model Vibrational Circular Dichroism Spectra of Systems in Aqueous Solution

scientific article published on 14 October 2016

Effective yet reliable computation of hyperfine coupling constants in solution by a QM/MM approach: Interplay between electrostatics and non-electrostatic effects

scientific article published on 01 March 2019

Electronic transitions for a fully polarizable QM/MM approach based on fluctuating charges and fluctuating dipoles: Linear and corrected linear response regimes

scientific article published on 01 November 2019

Energy-Based Molecular Orbital Localization in a Specific Spatial Region

scientific article published on 18 December 2020

Fragment Localized Molecular Orbitals

scientific article published on 27 July 2022

Fully Polarizable QM/Fluctuating Charge Approach to Two-Photon Absorption of Aqueous Solutions

scientific article published on 17 June 2019

Interplay between conformational and solvent effects in UV-visible absorption spectra: curcumin tautomers as a case study

scientific article published on 01 July 2019

Molecular spectroscopy of aqueous solutions: a theoretical perspective

scientific article published on 03 August 2020

Multilevel Density Functional Theory

scientific article published on 15 January 2021

Polarizable Embedding Approach for the Analytical Calculation of Raman and Raman Optical Activity Spectra of Solvated Systems.

scientific article

Polarizable QM/MM Approach with Fluctuating Charges and Fluctuating Dipoles: The QM/FQFμ Model

scientific article published on 29 March 2019

Quantum Confinement Effects on Solvatochromic Shifts of Molecular Solutes

scientific article published on 19 September 2019

Quantum Mechanics/Fluctuating Charge Protocol to Compute Solvatochromic Shifts

scientific article published on 08 October 2021

Simulating Absorption Spectra of Flavonoids in Aqueous Solution: A Polarizable QM/MM Study

scientific article published on 11 December 2020

Stereo-electronic, vibrational, and environmental contributions to polarizabilities of large molecular systems: a feasible anharmonic protocol

scientific article published in June 2014

Theory and algorithms for chiroptical properties and spectroscopies of aqueous systems

scientific article published on 12 October 2020

Understanding the interplay between the solvent and nuclear rearrangements in the negative solvatochromism of a push-pull flexible quinolinium cation

scientific article published on 30 November 2017

eT 1.0: An open source electronic structure program with emphasis on coupled cluster and multilevel methods

scientific article published on 01 May 2020

List of works by Tommaso Giovannini