Many applications in chemistry, biology, and energy storage/conversion research rely on
molecular simulations to provide fundamental insight into structural and transport properties …

The electronic ground state of a periodic system is usually described in terms of extended
Bloch orbitals, but an alternative representation in terms of localized “Wannier functions” …

Ab initio molecular dynamics revolutionized the field of realistic computer simulation of
complex molecular systems and processes, including chemical reactions, by unifying …

Classical atomistic simulations, also known as molecular mechanics simulations, use simple
potential-energy functions to model molecular systems at the atomic level. In this …

Hydration shells of ions are dynamical structures showing (deformation) vibrations and
rotations. In addition, water molecules are continuously being exchanged between the shell …

Hydrogen bond dynamics of water in NaBr solutions are studied by using ultrafast 2D IR
vibrational echo spectroscopy and polarization-selective IR pump–probe experiments. The …

The simulation of liquids by ab initio molecular dynamics (AIMD) has been a subject of
intense activity over the last two decades. The significant increase in computational …

The dynamics of water exhibits anomalous behavior in the presence of different electrolytes.
Recent experiments [Kim JS, Wu Z, Morrow AR, Yethiraj A, Yethiraj A (2012) J Phys Chem B …

Hydrogen bond dynamics of water in highly concentrated NaBr salt solutions and reverse
micelles are studied using ultrafast 2D-IR vibrational echo spectroscopy and polarization …

The dynamics of breaking and structural relaxation of Cl-− water, Br-− water and water−
water hydrogen bonds in aqueous alkali halide solutions are investigated by means of …