Lipid-mediated delivery of active pharmaceutical ingredients (API) opened new possibilities
in advanced therapies. By encapsulating an API into a lipid nanocarrier (LNC), one can …

With the increasing global energy demand, unconventional oil and gas, especially shale
gas, have become an important natural gas resource. In the modern petroleum engineering …

This article derives theoretical foundations of force field functional theory (FFFT). FFFT
studies topics related to the functional representation of nonreactive forcefields to achieve …

Research progress of carbon dioxide applied for methane exploitation from hydrates is
summarized, with a focus on advances in molecular dynamics simulations and their …

Organic compounds constitute a substantial part of atmospheric particulate matter not only in
terms of mass concentration but also in terms of distinct functional groups. The glass …

The changes in free energy, enthalpy, and entropy for transfer of a solute from the gas phase
into solution are the fundamental thermodynamic quantities that characterize the solvation …

A summary of the development of Monte Carlo statistical mechanics simulations for the
computation of free energies of hydration of organic molecules is followed by presentation of …

We present a new method for introducing stable nonequilibrium concentration gradients in
molecular dynamics simulations of mixtures. This method extends earlier reverse …

All-atom molecular dynamics (MD) calculations of the crystalline polymeric p-
hydroxybenzoic acid (p HBA) were conducted at various temperatures to investigate its …

The tracer diffusion coefficient (D 12) is a critical transport property essential for research,
design and optimization of industrial processes. However, experimental determination of D …