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A unified approach to enhanced sampling
The sampling problem lies at the heart of atomistic simulations and over the years many different enhanced sampling methods have been suggested towards its solution. These... -
Molecular Dynamics Simulations of Crystal Nucleation from Solution at Constan...
A widespread method of crystal preparation is to precipitate it from a supersaturated solution. In such a process, control of solution concentration is of paramount importance.... -
Molecular mechanism of gas solubility in liquid: constant chemical potential ...
Accurate prediction of gas solubility in a liquid is crucial in many areas of chemistry, and a detailed understanding of the molecular mechanism of the gas solvation continues... -
Making the best of a bad situation: a multiscale approach to free energy calc...
Many enhanced sampling techniques rely on the identification of a number of collective variables that describe all the slow modes of the system. By constructing a bias potential... -
Naphthalene crystal shape prediction from molecular dynamics simulations
We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant... -
Calculation of phase diagrams in the multithermal-multibaric ensemble
From the Ising model and the Lennard-Jones fluid to water and the iron-carbon system, phase diagrams are an indispensable tool to understand phase equilibria. Despite the effort... -
SPAᴴM: the spectrum of approximated hamiltonian matrices representations
Physics-inspired molecular representations are the cornerstone of similarity-based learning applied to solve chemical problems. Despite their conceptual and mathematical... -
Rethinking Metadynamics
Metadynamics is an enhanced sampling method of great popularity, based on the on-the-fly construction of a bias potential that is function of a selected number of collective... -
Lattice energies and relaxed geometries for 2'707 organic molecular crystals ...
This data record contains the xyz-style files for 2'707 organic molecular crystals and their 3'202 molecular components. The crystals were initially taken directly from the... -
Transferable Machine-Learning Model of the Electron Density
The electronic charge density plays a central role in determining the behavior of matter at the atomic scale, but its computational evaluation requires demanding... -
Data-powered augmented volcano plots for homogeneous catalysis
Transitioning from small-scale to big-data studies has the potential to reveal new layers of intricacy that better facilitate and rationalize catalytic behavior. Given the...