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Publications associées (31)

Machine Learning-Guided Approach for Studying Solvation Environments

Sandip De, Yasemin Basdogan

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 SOC2020

Effect of solute-solute interactions on strengthening of random alloys from dilute to high entropy alloys

William Curtin, Shankha Nag

The yield strength of random metal alloys, i.e. alloys with random occupation of the crystalline lattice sites by the elemental constituent atoms all considered as solutes, is primarily understood as controlled by solute/dislocation interactions. Solute-so ...

PERGAMON-ELSEVIER SCIENCE LTD2020

Oxidation States, Thouless' Pumps, and Nontrivial Ionic Transport in Nonstoichiometric Electrolytes

Federico Grasselli

Thouless' quantization of adiabatic particle transport permits one to associate an integer topological charge with each atom of an electronically gapped material. If these charges are additive and independent of atomic positions, they provide a rigorous de ...

American Physical Society2020

Prediction of aqueous free energies of solvation using coupled QM and MM explicit solvent simulations

Jeremy Samuel Arey, Daniel David Sadowsky

A method based on molecular dynamics simulations which employ two distinct levels of theory is proposed and tested for the prediction of Gibbs free energies of solvation for non-ionic solutes in water. The method consists of two additive contributions: (i) ...

ROYAL SOC CHEMISTRY2020

Adiabatic motion and statistical mechanics via mass-zero constrained dynamics

Sara Bonella, Alessandro Coretti

In recent work [Coretti et al., J. Chem. Phys., 2018, 149, 191102], a new algorithm to solve numerically the dynamics of the shell model for polarization was presented. The approach, broadly applicable to systems involving adiabatically separated dynamical ...

2020

High-throughput computational screening for solid-state Li-ion conductors

Nicola Marzari, Aris Marcolongo, Leonid Kahle

We present a computational screening of experimental structural repositories for fast Li-ion conductors, with the goal of finding new candidate materials for application as solid-state electrolytes in next-generation batteries. We start from similar to 140 ...

ROYAL SOC CHEMISTRY2020

Mass-zero constrained molecular dynamics for electrode charges in simulations of electrochemical systems

Sara Bonella, Alessandro Coretti

Classical molecular dynamics simulations have recently become a standard tool for the study of electrochemical systems. State-of-the-art approaches represent the electrodes as perfect conductors, modeling their responses to the charge distribution of elect ...

2020

Absolute band alignment at semiconductor-water interfaces using explicit and implicit descriptions for liquid water

Alfredo Pasquarello, Nicola Marzari, Francesco Ambrosio, Oliviero Andreussi, Zhendong Guo

Quantum mechanical simulations that include the effects of the liquid environment are highly relevant for the characterization of solid-liquid interfaces, which is crucial for the design of a wide range of devices. In this work we present a rigorous and sy ...

2019

Tunneling Splittings in Water Clusters from Path Integral Molecular Dynamics

Christophe Louis Joseph Jean-Luc Vaillant

We present calculations of tunneling splittings in selected small water clusters, based on a recently developed path integral molecular dynamics (PIMD) method. The ground-rotational-state tunneling motions associated with the largest splittings in the wate ...

2019

Supercritical water anomalies in the vicinity of the Widom line

Christian Ludwig

Supercritical water is used in a variety of chemical and industrial applications. As a consequence, a detailed knowledge of the structure-properties correlations is of uttermost importance. Although supercritical water was considered as a homogeneous fluid ...

Nature Research2019

Path-integral dynamics of water using curvilinear centroids

Michael John Willatt

We develop a path-integral dynamics method for water that resembles centroid molecular dynamics (CMD), except that the centroids are averages of curvilinear, rather than Cartesian, bead coordinates. The curvilinear coordinates are used explicitly only when ...

2019

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