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List of works by Oliviero Andreussi

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments ⬇️

2016 scientific article

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

scientific article published on 11 October 2019

Advanced capabilities for materials modelling with Quantum ESPRESSO.

scientific article

Bathochromic Shift in the UV-Visible Absorption Spectra of Phenols at Ice Surfaces: Insights from First-Principles Calculations

scientific article published on 27 October 2020

Carotenoids and light-harvesting: from DFT/MRCI to the Tamm-Dancoff approximation

scientific article published on 29 January 2015

Catalytic activity of Pt38 in the oxygen reduction reaction from first-principles simulations

article

Classical Force Fields Tailored for QM Applications: Is It Really a Feasible Strategy?

scientific article

Combining classical molecular dynamics and quantum mechanical methods for the description of electronic excitations: The case of carotenoids

scientific article published on 8 January 2016

Continuum models of the electrochemical diffuse layer in electronic-structure calculations

scientific article published on 01 January 2019

Dramatic increase in the oxygen reduction reaction for platinum cathodes from tuning the solvent dielectric constant

scientific article published on 14 May 2014

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

article

Electrostatics of solvated systems in periodic boundary conditions

scientific article published in December 2014

Field-Aware Interfaces in Continuum Solvation

scientific article published on 17 April 2019

Functional Extrapolations to Tame Unbound Anions in Density-Functional Theory Calculations

scientific article published on 22 October 2019

Grand canonical simulations of electrochemical interfaces in implicit solvation models

scientific article published on 01 January 2019

Hydrocarbon adsorption in an aqueous environment: A computational study of alkyls on Cu(111).

scientific article

Identifying, by first-principles simulations, Cu[amyloid-β] species making Fenton-type reactions in Alzheimer's disease

scientific article published on 13 December 2013

Plasmon Enhanced Light Harvesting: Multiscale Modeling of the FMO Protein Coupled with Gold Nanoparticles

Plasmon-controlled light-harvesting: design rules for biohybrid devices via multiscale modeling

scientific article published on 30 August 2013

Potential-induced nanoclustering of metallic catalysts during electrochemical CO reduction

scientific article published in Nature Communications

Radiative and nonradiative decay rates of a molecule close to a metal particle of complex shape

scientific article published in November 2004

Revised self-consistent continuum solvation in electronic-structure calculations ⬇️

scientific article published on February 14, 2012

Self-consistent continuum solvation (SCCS): the case of charged systems.

scientific article published in December 2013

Self-consistent continuum solvation for optical absorption of complex molecular systems in solution

scientific article published in January 2015

Semiempirical (ZINDO-PCM) Approach to Predict the Radiative and Nonradiative Decay Rates of a Molecule Close to Metal Particles

scientific article published on 01 August 2006

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations.

scientific article published on 19 June 2017

Solvent-Aware Interfaces in Continuum Solvation

scientific article published on 13 February 2019

The interplay between surface-water and hydrogen bonding in a water adlayer on Pt(111) and Ag(111)

scientific article published on 09 May 2007

Transport properties of room-temperature ionic liquids from classical molecular dynamics ⬇️

scientific article published on July 28, 2012

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