Since the advent of the first computers, chemists have been at the forefront of using
computers to understand and solve complex chemical problems. As the hardware and …

The behaviour of water at mosaic hydrophilic/hydrophobic surfaces of different silicas and in
biosystems (biomacromolecules, yeast cells, wheat seeds, bone and muscular tissues) was …

Specialized computational chemistry packages have permanently reshaped the landscape
of chemical and materials science by providing tools to support and guide experimental …

We describe a new program package that is designed to perform numerical Molecular
Dynamics (MD) and Monte Carlo (MC) simulations for a broad class of soft matter systems in …

There is increasing evidence that cyclic and linear carbonates, commonly used solvents in
Li ion battery electrolytes, are unstable in the presence of superoxide and thus are not …

The equations of quantum mechanics govern the correlated motions of electrons and nuclei
and are thus essential in any theoretical description of the chemical or physical properties of …

The performance of density functional theory (DFT)(VWN-LDA, PBE-GGA, and B3LYP hybrid
functionals), density-functional-based tight binding (DFTB), and ab initio methods [HF, MP2 …

We have modeled the adsorption of various substituted derivatives of benzene on a
graphene sheet, using a first-principles density functional theory− local density …

Attractive chlorine: Noncovalent interactions between chlorine or bromine atoms and
aromatic rings in proteins open up a new method for the manipulation of molecular …

There is increasing experimental evidence that organic carbonate-based electrolytes are
incompatible with the discharge products of the nonaqueous lithium− air (oxygen) battery …