Concept

Implicit solvation

Publications associées (140)

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

Nicola Marzari, Oliviero Andreussi, Francesco Nattino, Matthew Truscott

Continuum electrolyte models represent a practical tool to account for the presence of the diffuse layer at electrochemical interfaces. However, despite the increasing popularity of these in the field of materials science, it remains unclear which features ...

AMER INST PHYSICS2019

110th Anniversary: From Solubility Parameters to Predictive Equation-of-State Modeling

Vassily Hatzimanikatis

A simple predictive molecular thermodynamic model for bulk phases and interfaces is presented. The model combines features of the quantitative structure-property relationships (QSPR) approach, the equation-of-state approach, and quantum-chemical calculatio ...

AMER CHEMICAL SOC2019

Intruders size-segregating under oscillating shear flows.

Christophe Ancey, Tomás Alfredo Trewhela Palacios

Granular geophysical flows are composed by particles of different sizes that segregate under the action of gravity and shear-induced dilatancy. Size segregation is the physical process by which small particle percolate through gaps left by the relative mov ...

2018

Soft-Sphere Continuum Solvation in Electronic-Structure Calculations

Nicola Marzari, Oliviero Andreussi

We present an implicit solvation approach where the interface-between the quantum-mechanical solute and the surrounding environment is, described by a fully continuous permittivity built up with atomic-centered "soft" spheres. This approach combines many o ...

Amer Chemical Soc2017

Characterization of the Photochemical Properties of 5-Benzyluracil via Time-Dependent Density Functional Theory

Ursula Röthlisberger, Ivano Tavernelli, Sara Bonella, Basile Curchod, Mohammadhassan Valadan

We present a detailed study of the excited state properties of 5-benzyluracil (5BU) in the gas phase and in implicit solvent using different electronic structure approaches ranging from time-dependent density functional theory in the linear response regime ...

2017

Solvent fluctuations and nuclear quantum effects modulate the molecular hyperpolarizability of water

Michele Ceriotti, Sylvie Roke, David Mark Wilkins, Andrea Grisafi, Gabriele Tocci, Chung-Wen Liang

Second-harmonic scattering (SHS) experiments provide a unique approach to probe noncentrosymmetric environments in aqueous media, from bulk solutions to interfaces, living cells, and tissue. A central assumption made in analyzing SHS experiments is that ea ...

Amer Physical Soc2017

Enhancing Structure Prediction and Design of Soluble and Membrane Proteins with Explicit Solvent-Protein Interactions

Patrick Daniel Barth

Solvent molecules interact intimately with proteins and can profoundly regulate their structure and function. However, accurately and efficiently modeling protein solvation effects at the molecular level has been challenging. Here, we present a method that ...

2017

Lipid Internal Dynamics Probed in Nanodiscs

Henning Paul-Julius Stahlberg

Nanodiscs offer a very promising tool to incorporate membrane proteins into native-like lipid bilayers and an alternative to liposomes to maintain protein functions and protein-lipid interactions in a soluble nanoscale object. The activity of the incorpora ...

Wiley2017

Multimodel Approach to the Optical Properties of Molecular Dyes in Solution

Iurii Timrov

We introduce a multimodel approach to the simulation of the optical properties of molecular dyes in solution, whereby the effects of thermal fluctuations and of dielectric screening on the absorption spectra are accounted for by explicit and implicit solva ...

Amer Chemical Soc2016

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

Graph Chatbot

Chattez avec Graph Search

Posez n’importe quelle question sur les cours, conférences, exercices, recherches, actualités, etc. de l’EPFL ou essayez les exemples de questions ci-dessous.

AVERTISSEMENT : Le chatbot Graph n'est pas programmé pour fournir des réponses explicites ou catégoriques à vos questions. Il transforme plutôt vos questions en demandes API qui sont distribuées aux différents services informatiques officiellement administrés par l'EPFL. Son but est uniquement de collecter et de recommander des références pertinentes à des contenus que vous pouvez explorer pour vous aider à répondre à vos questions.

Connectez-vous pour utiliser Chat avec Graph Search