Ana J. Silveira

TL;DR: A review of the current understanding of goals, benefits, and limitations of machine learning techniques for computational studies on atomistic systems, focusing on the construction of empirical force fields from ab-initio databases and the determination of reaction coordinates for free energy computation and enhanced sampling.

TL;DR: In this paper, the boundary driven non-equilibrium molecular dynamics (BD-NEMD) method is employed to evaluate Soret coefficients of binary mixtures, using a n-decane/n-pentane mixture at 298 K. The results showed that fluctuations in composition gradients and the consequent deviations of the Soret coefficient may be due to characteristic fluctuations of the composition gradient.

TL;DR: In this article, the solvation free energies of several compounds in ionic liquids are used to compute properties such as Henry's law constants and activity coefficients, generally required in the design of environmentally sustainable processes.

TL;DR: This paper relies on a particular factorization of the rotation matrix to simplify the mechanical formulation of systems containing rigid bodies and proposes a new derivation for the exact solution of torque-free rotations, which are employed as part of a symplectic numerical integration scheme for rigid-body dynamics.

TL;DR: In this article, the authors proposed a method to mitigate discretization effects in equilibrium properties of liquid water for time-step sizes up to 5 fs by using the refined kinetic energy instead of the conventional one.