Molecular Modeling of Ionic Liquids: Force‐Field Validation and Thermodynamic Perspective from Large‐Scale Fast‐Growth Solvation Free Energy Calculations
… The solvation-free energies of these molecules in water are also calculated to validate the
model construction and simulation protocol used in the current work. The chemical structures …
model construction and simulation protocol used in the current work. The chemical structures …
Improved prediction of solvation free energies by machine-learning polarizable continuum solvation model
A Alibakhshi, B Hartke - Nature Communications, 2021 - nature.com
… The performance and reliability of the developed models are validated … models developed
in the present study improve the accuracy of widely accepted continuum solvation models by …
in the present study improve the accuracy of widely accepted continuum solvation models by …
Hydration free energies and solvation structures with molecular density functional theory in the hypernetted chain approximation
S Luukkonen, M Levesque, L Belloni… - The Journal of Chemical …, 2020 - pubs.aip.org
… Reassembling those ideas in a consistent way and validating them for the systems studied
in this paper will be the focus of a forthcoming work. Finding an appropriate bridge functional …
in this paper will be the focus of a forthcoming work. Finding an appropriate bridge functional …
Predicting site-binding modes of ions and water to nucleic acids using molecular solvation theory
… wake of success with validation of the method for … validated against crystallographic data
for ion channels and ion-counting measurements. With this new force field, the 3D-RISM model …
for ion channels and ion-counting measurements. With this new force field, the 3D-RISM model …
Solvation free energies in subsystem density functional theory
M Bensberg, PL Türtscher, JP Unsleber… - … of Chemical Theory …, 2022 - ACS Publications
… theory and continuum solvation schemes. Since explicit solvent molecules may compromise
the scalability of the model and … and theoretical methods. We can show that with our hybrid …
the scalability of the model and … and theoretical methods. We can show that with our hybrid …
Implicit self-consistent electrolyte model in plane-wave density-functional theory
… In this work, we describe the extension of our solvation model … We further validate the model
by comparison with existing … However, in our validation calculations and applications, we …
by comparison with existing … However, in our validation calculations and applications, we …
Mn-and N-doped carbon as promising catalysts for oxygen reduction reaction: Theoretical prediction and experimental validation
… In our water layer covered slab models, the solvation corrections ( Δ E s o l v ) were
already included in the Δ E from DFT calculations. Zero-point corrections ( Δ E Z P E ) were …
already included in the Δ E from DFT calculations. Zero-point corrections ( Δ E Z P E ) were …
Solvation-driven electrochemical actuation
… water in the solvation shells of mobile ions. We validate our theory through a series of …
Our study suggests a critical role of solvation in the chemoelectromechanics of natural and …
Our study suggests a critical role of solvation in the chemoelectromechanics of natural and …
Generalized molecular solvation in non-aqueous solutions by a single parameter implicit solvation scheme
… It is therefore more suitable for validating the transferability of an effective model which
we ultimately want to show here. In order to demonstrate this, all following results—if not …
we ultimately want to show here. In order to demonstrate this, all following results—if not …
Integration of theory and experiment in the modelling of heterogeneous electrocatalysis
S Hammes-Schiffer, G Galli - Nature Energy, 2021 - nature.com
… of validated structural models, each theoretical study … theory and experiments for simple
systems to help determine the choice of density functionals, pseudopotentials, solvation models …
systems to help determine the choice of density functionals, pseudopotentials, solvation models …
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