68 datasets found

Machine-learned interatomic potentials are fast becoming an indispensable tool in computational materials science. One approach is the ephemeral data-derived potential (EDDP),...

Nitrate is a significant contaminant in Polar snow. Its photolysis in environmental sunlight generates reactive nitrogen, which impacts the oxidative capacity of the atmosphere,...

Jupyter notebook file and simulation data and results

Jupyter notebook files, tabulated potentials, simulation files, and density of states for the publication.

Jupyter notebook files, tabulated potentials, and simulation files for the publication.

Jupyter notebook files, tabulated potentials, and simulation files for the publication.

Jupyter notebook file and simulation data and density of states

Jupyter notebook files, tabulated potentials, and simulation files for the publication.

Smart and soft electroactive polymer actuators as building blocks for soft robotics have many beneficial properties that could make them useful in future biomimetic and...

Atomic-scale simulations of reactive processes have been stymied by two factors: the lack of a suitable semi-empirical force field on the one hand, and the impractically large...

Atomic-scale simulations of reactive processes have been stymied by two factors: the lack of a suitable semi-empirical force field on the one hand, and the impractically large...

Atomic-scale simulations of reactive processes have been stymied by two factors: the general lack of a suitable semi-empirical force field on the one hand, and the impractically...

Understanding the structure of glassy materials represents a tremendous challenge for both experiments and computations. Despite decades of scientific research, for instance,...

One of the main applications of atomistic computer simulations is the calculation of ligand binding free energies. The accuracy of these calculations depends on the force field...

The development of enhanced sampling methods has greatly extended the scope of atomistic simulations, allowing long-time phenomena to be studied with accessible computational...

A simultaneously accurate and computationally efficient parametrization of the energy and atomic forces of molecules and materials is a long-standing goal in the natural...

Chemical reactivity and sorption in zeolites are coupled to confinement and - to a lesser extent- to the acid strength of Brønsted acid sites (BAS). In presence of water the...

We determine the transition levels of electron and hole polarons at the BiVO4–water interface through thermodynamic integration within a hybrid functional scheme, thereby...

The concept of order in disordered materials is the key to controlling the mechanical, electrical, and chemical properties of amorphous compounds widely exploited in industrial...

One proposed mechanism of implant fouling is attributed to the nonspecific adsorption of non-collagenous bone matrix proteins (NCPs) onto a newly implanted interface. With the...