Levulinic acid (LA) is one of the top bio-based platform molecules that can be converted into
many valuable chemicals. It can be produced by acid catalysis from renewable resources …

The separation of acetylene (C2H2) from carbon dioxide (CO2) is a very important but
challenging task due to their similar molecular dimensions and physical properties. In terms …

The widely used CHARMM additive all‐atom force field includes parameters for proteins,
nucleic acids, lipids, and carbohydrates. In the present article, an extension of the CHARMM …

The chemical composition of small organic molecules is often very similar to amino acid side
chains or the bases in nucleic acids, and hence there is no a priori reason why a molecular …

The flammability of electrolytes is an important aspect of the thermal safety behavior of Li-ion
batteries. Flash points (FPs) and self-extinguishing times (SETs) of 25 solvents (including …

Beams of electrons and ions are now fairly routinely focused to dimensions in the nanometer
range. Since the beams can be used to locally alter material at the point where they are …

Biological membranes are versatile in composition and host intriguing molecular processes.
In order to be able to study these systems, an accurate model Hamiltonian or force field (FF) …

A halogen bond is a highly directional, non-covalent interaction between a halogen atom
and another electronegative atom. It arises due to the formation of a small region of positive …

Separation of acetylene and ethylene is an important industrial process because both
compounds are essential reagents for a range of chemical products and materials. Current …

In this paper we introduce a process to produce levulinic acid from cellulose without the use
of a homogeneous acid catalyst. The process consists of 2 reaction steps:(1) non-catalytic …