-
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... -
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... -
Do we really need machine learning interatomic potentials for modeling amorph...
In this study, we benchmarked various interatomic potentials and force fields in comparison to an ab initio dataset for bulk amorphous alumina. We investigated a comprehensive... -
Ab-initio phase diagram and nucleation of gallium
Elemental gallium possesses several intriguing properties such as a low melting point, a density anomaly and an electronic structure in which covalent and metallic features... -
Structure determination of an amorphous drug through large-scale NMR predictions
Knowledge of the structure of amorphous solids can direct, for example, the optimization of pharmaceutical formulations, but atomic-level structure determination in amorphous... -
Improving collective variables: The case of crystallization
Several enhanced sampling methods, such as umbrella sampling or metadynamics, rely on the identification of an appropriate set of collective variables. Recently two methods have... -
Local kernel regression and neural network approaches to the conformational l...
The application of machine learning to theoretical chemistry has made it possible to combine the accuracy of quantum chemical energetics with the thorough sampling of... -
Chemical shift-dependent interaction maps in molecular solids
Structure determination of molecular solids through NMR crystallography relies on the generation of a comprehensive set of candidate crystal structures and on the comparison of... -
Influence of an external electric field on the potential energy surface of al...
We present a fully ab-initio, unbiased structure search of the configurational space of decorated C60 fullerenes in the presence of an electric field. We observed that the... -
Learning on-top: regressing the on-top pair density for real-space visualizat...
The on-top pair density [Π(r)] is a local quantum chemical property, which reflects the probability of two electrons of any spin to occupy the same position in space. Simplest... -
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... -
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... -
Stable structures of exohedrally decorated C60-fullerenes
A good hydrogen storage material should adsorb hydrogen in high concentrations and with optimal binding energies. Exohedrally metal decorated carbon fullerene structures were... -
Learning the energy curvature versus particle number in approximate density f...
The average energy curvature as a function of the particle number is a molecule-specific quantity, which measures the deviation of a given functional from the exact conditions... -
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... -
Hamiltonian-Reservoir Replica Exchange and Machine Learning Potentials for Co...
This work combines a machine learning potential energy function with a modular enhanced sampling scheme to obtain statistically converged thermodynamical properties of flexible... -
Two-dimensional pure isotropic proton solid state NMR
One key bottleneck of solid-state NMR spectroscopy is that ¹H NMR spectra of organic solids are often very broad due to the presence of a strong network of dipolar couplings. We... -
Quantum mechanical dipole moments in the QM7b, 21k molecules of QM9, and MuML...
Molecular dipole moments of the QM7b dataset, a random sample of 21'000 molecules from the QM9 dataset, and the MuML showcase set (including the four challenge series) described... -
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.... -
Temperature Dependence of Homogeneous Nucleation in Ice
Ice nucleation is a process of great relevance in physics, chemistry, technology, and environmental sciences; much theoretical effort has been devoted to its understanding, but...
