The Lennard-Jones (LJ) potential has once been considered “one of the centerpieces in Molecular Dynamics (MD) simulations, the key computational method for studying atomistic phenomena across ...

Abstract: Vogel's Approximation Method (VAM) is one of the methods to find Initial Basic Feasible Solution (IBFS) of Transportation Problem (TP), which is mostly used to find the solution with minimum ...

The photonic environment can significantly influence emission properties and interactions among atomic systems. In such scenarios, frequently the electric dipole approximation is assumed that is ...

We introduce a computational framework that is able to describe general many-body coarse-grained (CG) interactions of molecules and use it to model the free energy surface of molecular liquids as a ...

† School of Chemistry and Chemical Engineering, Queen’s University Belfast, Belfast, BT9 5AG, U.K. ‡ School of Engineering, University of Warwick, Coventry, CV4 7AL, U.K. § E. Hála Laboratory of ...

The nonlinearity of the Navier–Stokes equations makes predicting the flow of fluid around rapidly moving small bodies highly resistant to all approaches save careful experiments or brute force ...