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Oliviero Andreussi

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Publications associées (19)

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

Oliviero Andreussi

Classical molecular dynamics is more and more often coupled to quantum mechanical based techniques as a statistical tool to sample configurations of molecular systems embedded in complex environments. Nonetheless, the classical potentials describing the mo ...

Amer Chemical Soc2017

A generalized Poisson and Poisson-Boltzmann solver for electrostatic environments

Nicola Marzari, Oliviero Andreussi

The computational study of chemical reactions in complex, wet environments is critical for applications in many fields. It is often essential to study chemical reactions in the presence of applied electrochemical potentials, taking into account the non-tri ...

Amer Inst Physics2016

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

Oliviero Andreussi

Hydrocarbon chains are important intermediates in various aqueous-phase surface processes, such as CO2 electroreduction, aqueous Fischer-Tropsch synthesis, and aqueous phase reforming of biomass-derived molecules. Further, the interaction between water and ...

American Institute of Physics2016

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

Nicola Marzari, Iurii Timrov, Oliviero Andreussi

We introduce a new method to compute the optical absorption spectra of complex molecular systems in solution, based on the Liouville approach to time-dependent density-functional perturbation theory and the revised self-consistent continuum solvation model ...

Amer Inst Physics2015

Electrostatics of solvated systems in periodic boundary conditions

Nicola Marzari, Oliviero Andreussi

Continuum solvation methods can provide an accurate and inexpensive embedding of quantum simulations in liquid or complex dielectric environments. Notwithstanding a long history and manifold applications to isolated systems in open boundary conditions, the ...

Amer Physical Soc2014

The recently developed self-consistent continuum solvation model (SCCS) [O. Andreussi, I. Dabo, and N. Marzari, J. Chem. Phys. 136, 064102 (2012)] is applied here to charged species in aqueous solutions. Describing ions in solution represents a great chall ...

Amer Inst Physics2013

Revised self-consistent continuum solvation in electronic-structure calculations

Nicola Marzari, Oliviero Andreussi

The solvation model proposed by Fattebert and Gygi [J. Comput. Chem. 23, 662 (2002)] and Scherlis et al. [J. Chem. Phys. 124, 074103 (2006)] is reformulated, overcoming some of the numerical limitations encountered and extending its range of applicability. ...

2012

Room-temperature ionic liquids (RTILs) have attracted much attention in the scientific community in the past decade due their novel and highly customizable properties. Nonetheless, their high viscosities pose serious limitations to the use of RTILs in prac ...

Amer Inst Physics2012

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

Nicola Marzari, Yihan Wu, Oliviero Andreussi

We investigated the cathodic and anodic limits of six room-temperature ionic liquids (ILs) formed from a combination of two common cations, 1-butyl-3-methylimidazolium (BMIM) and N,N-propylmethylpyrrolidinium (P13), and three common anions, PF6, BF4, and b ...

2011