Background A frequent problem in computational modeling is the interconversion of
chemical structures between different formats. While standard interchange formats exist (for …

Nanofluids belong to a new class of fluids with enhanced thermophysical properties and
heat transfer performance. A broad spectrum of applications in science and engineering …

We investigate pairwise electrostatic interaction methods and show that there are viable
computationally efficient (O (N)) alternatives to the Ewald summation for typical modern …

The unassisted permeation process of β-blocker drugs (alprenolol, atenolol, pindolol) and
steroid hormones (progesterone, testosterone) through a lipid membrane is simulated by a …

The methanol crossover effect severely reduces the efficiency of d irect m ethanol f uel c ells
once it affects the o xygen r eduction r eaction (ORR) that occurs in the cathode. Hence …

With the non-isotropic velocity scaling (NIVS) approach to reverse non-equilibrium
molecular dynamics (RNEMD), it is possible to impose an unphysical thermal flux between …

We explored the impact of synthesis methods on the physicochemical properties and
catalytic performance of Ni/CeO 2 catalysts for ethanol steam reforming (ESR). Sputtering …

We present a new method for introducing stable nonequilibrium velocity and temperature
gradients in molecular dynamics simulations of heterogeneous systems. This method …

Molecular dynamics simulations of thiolate-protected and solvated gold nanoparticles were
carried out in the presence of a non-equilibrium heat flux between the solvent and the core …

We present an algorithm for carrying out Langevin dynamics simulations on complex rigid
bodies by incorporating the hydrodynamic resistance tensors for arbitrary shapes into an …