Concept
Implicit solvation
Publications associées (140)
Solvation Free Energies from Machine Learning Molecular Dynamics
Nicola Marzari, Nicéphore Arthur François Bonnet
The present work proposes an extension to the approach of [Xi, C; et al. J. Chem. Theory Comput. 2022, 18, 6878] to calculate ion solvation free energies from first-principles (FP) molecular dynamics (MD) simulations of a hybrid solvation model. The approa ...
Amer Chemical Soc2024Numerical Analysis of Apparatus-Induced Dispersion for Density-Dependent Solute Transport in Porous Media
David Andrew Barry, Hong Zhang
The effects of apparatus-induced dispersion on nonuniform, density-dependent flow in a cylindrical soil column were investigated using a finite-element model. To validate the model, the results with an analytical solution and laboratory column test data we ...
2023Effects of surface wettability on (001)-WO3 and (100)-WSe2: A spin-polarized DFT-MD study
Kevin Sivula, Rangsiman Ketkaew
An extensive understanding of WO3 and WSe2 bulk crystalline structures and explicit solvent effects on (001)-WO3 and (100)-WSe2 facets are essential for design of efficient (photo) electrocatalysts. The atomistic level understanding of both WO(3 )and WSe2 ...
ELSEVIER2022Modeling non-covalent interactions in condensed phase
The modeling of non-covalent interactions, solvation effects, and chemical reactions in complex molecular environment is a challenging task. Current state-of-the-art approaches often rely on static computations using implicit solvent models and harmonic ap ...
EPFL2022Assessing the persistence of chalcogen bonds in solution with neural network potentials
Rubén Laplaza Solanas, Frédéric Célerse, Veronika Juraskova
Non-covalent bonding patterns are commonly harvested as a design principle in the field of catalysis, supramolecular chemistry, and functional materials to name a few. Yet, their computational description generally neglects finite temperature and environme ...
2022High-Throughput Nanopore Fabrication and Classification Using Xe-Ion Irradiation and Automated Pore-Edge Analysis
Aleksandra Radenovic, Andras Kis, Martina Lihter, Mukesh Kumar Tripathi, Mukeshchand Thakur, Sanjin Marion, Michal Daniel Macha
Large-area nanopore drilling is a major bottleneck in state-of-the-art nanoporous 2D membrane fabrication protocols. In addition, high-quality structural and statistical descriptions of as-fabricated porous membranes are key to predicting the corresponding ...
AMER CHEMICAL SOC2022On the durability of surgical masks after simulated handling and wear
Jian Wang, Véronique Michaud, Vincent Marc Varanges, Baris Çaglar, Yann Albert Gérard Lebaupin, René M. Rossi
After the spread of COVID-19, surgical masks became highly recommended to the public. They tend to be handled and used multiple times, which may impact their performance. To evaluate this risk, surgical masks of Type IIR were submitted to four simulated tr ...
2022Machine Learning-Guided Approach for Studying Solvation Environments
Molecular-level understanding and characterization of solvation environments are often needed across chemistry, biology, and engineering. Toward practical modeling of local solvation effects of any solute in any solvent, we report a static and all-quantum ...
AMER CHEMICAL SOC2020Simulating Solvation and Acidity in Complex Mixtures with First-Principles Accuracy: The Case of CH3SO3H and H2O2 in Phenol
Michele Ceriotti, Kevin Rossi, Veronika Juraskova
We present a generally applicable computational framework for the efficient and accurate characterization of molecular structural patterns and acid properties in an explicit solvent using H2O2 and CH3SO3H in phenol as an example. To address the challenges ...
AMER CHEMICAL SOC2020Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Computational Organic Chemistry
Alberto Fabrizio, Benjamin André René Meyer, Raimon Fabregat I De Aguilar-Amat, Daniel Hollas
This work combines a machine learning potential energy function with a modular enhanced sampling scheme to obtain statistically converged thermodynamical properties of flexible medium-size organic molecules at high ab initio level. We offer a modular envir ...
AMER CHEMICAL SOC2020