The analytic gradient is derived for the frozen domain formulation of the fragment molecular orbital (FMO) method combined with the polarizable continuum model. The accuracy is tested in comparison to ...

This study investigates the effectiveness of Virtual Reality (VR) as a teaching tool for molecular geometry in engineering education, comparing it with traditional methods and physical 3D models.

A tetrahedron is the simplest Platonic solid. Mathematicians have now made one that’s stable only on one side, confirming a decades-old conjecture.

A new, simple approach for determining the optimal face elevation of pyramidal antenna arrays, used for full or partial hemispherical scan coverage, has been presented. This paper shows that when ...

In molecular dynamics (MD), the accessible time scales are limited by the necessity to choose sufficiently small time steps so that the fastest vibrations of the system can still be modeled. Mass ...