Solvation free energies for periodic surfaces: comparison of implicit and explicit solvation models
The evaluation of solvation energies is a great challenge. We focus here on an organic
molecule chemisorbed at a metal–liquid interface, as a prototypical system, essential in …
molecule chemisorbed at a metal–liquid interface, as a prototypical system, essential in …
Solvation at metal/water interfaces: An ab initio molecular dynamics benchmark of common computational approaches
Determining the influence of the solvent on electrochemical reaction energetics is a central
challenge in our understanding of electrochemical interfaces. To date, it is unclear how well …
challenge in our understanding of electrochemical interfaces. To date, it is unclear how well …
Quantifying solvation energies at solid/liquid interfaces using continuum solvation methods
To investigate the degree that efficient computational methods can be used for modelling
adsorbates at solid/liquid interfaces, we have benchmarked gas phase and solvated …
adsorbates at solid/liquid interfaces, we have benchmarked gas phase and solvated …
Solvation free energies and adsorption energies at the metal/water interface from hybrid quantum-mechanical/molecular mechanics simulations
Modeling adsorption at metal/water interfaces is a cornerstone toward an improved
understanding in a variety of fields from heterogeneous catalysis to corrosion. We propose …
understanding in a variety of fields from heterogeneous catalysis to corrosion. We propose …
Soft-sphere continuum solvation in electronic-structure calculations
We present an implicit solvation approach where the interface between the quantum-
mechanical solute and the surrounding environment is described by a fully continuous …
mechanical solute and the surrounding environment is described by a fully continuous …
Evaluating Adsorbate–Solvent Interactions: Are Dispersion Corrections Necessary?
Incorporating solvent–adsorbate interactions is paramount in models of aqueous (electro)
catalytic reactions. Although a number of techniques exist, they are either highly demanding …
catalytic reactions. Although a number of techniques exist, they are either highly demanding …
Assessing the performances of different continuum solvation models for the calculation of hydration energies of molecules, polymers and surfaces: a comparison …
IC Oğuz, D Vassetti, F Labat - Theoretical Chemistry Accounts, 2021 - Springer
We present a comparison of the performances of three continuum solvation models, namely
the Solvation Model Density (SMD), VASPsol and Finite-Difference Poisson Boltzmann …
the Solvation Model Density (SMD), VASPsol and Finite-Difference Poisson Boltzmann …
Reconciling work functions and adsorption enthalpies for implicit solvent models: a Pt (111)/water interface case study
Implicit solvent models are a computationally efficient method of representing solid/liquid
interfaces prevalent in electrocatalysis, energy storage, and materials science. However …
interfaces prevalent in electrocatalysis, energy storage, and materials science. However …
Solvation Enthalpy Determination for Aqueous-Phase Reaction Adsorbates Using Ab Initio Molecular Dynamics-Based Structure Sampling
The interplay between covalent and noncovalent interactions at the solid–liquid interface
strongly influences electrocatalytic reactions. Although methods to determine the former …
strongly influences electrocatalytic reactions. Although methods to determine the former …
Solvation thermodynamic mapping of molecular surfaces in AmberTools: GIST
The expulsion of water from surfaces upon molecular recognition and nonspecific
association makes a major contribution to the free energy changes of these processes. In …
association makes a major contribution to the free energy changes of these processes. In …