Density functional theory is extensively employed for the calculation of atomic and molecular properties. Achieving greater chemical accuracy or computational efficiency is desirable and this has motivated attempts to construct improved kinetic-energy functionals (KEFS) but that is not our aim in this paper. Rather, we aim to obtain expressions for the exact kinetic energy and exact noninteract...

A 2D free-energy landscape model is presented to describe the (un)folding transition of DNA/RNA hairpins, together with molecular dynamics simulations and experimental findings. The dependence of the (un)folding transition on the stem sequence and the loop length is shown in the enthalpic and entropic contributions to the free energy. Intermediate structures are well defined by the two coordina...

this paper considers a class of one-dimensional solidification problem in which kinetic undercooling is incorporated into the temperature condition at the interface. a model problem with nonlinear kinetic law is considered. the main result is an existence theorem. the mathematical effects of the kinetic term are discussed

[1] The response of three numerical model dynamical cores to Venus‐like forcing and friction is described in this paper. Each dynamical core simulates a super‐rotating atmospheric circulation with equatorial winds of 35 ± 10 m/s, maintained by horizontally propagating eddies leaving the equatorial region and inducing a momentum convergence there. We discuss the balance between the mean circulat...

We study the evolution of the optical conductivity in the t-J model with temperature and doping using the Cluster Dynamical Mean Field Method. The transition to the superconducting state in the overdoped regime is characterized by an increase in the kinetic energy of the system, in contrast to the underdoped side where kinetic energy of the system decreases upon condensation. In the underdoped ...

The available potential energy of the atmosphere may be defined as the difference between the total potential energy and the minimum total potential energy which could result from any adiabatic redistribution of mass. It vanishes if the density stratification is horizontal and statically stable everywhere, and is positive otherwise. It is measured approximately by a weighted vertical average of...

The photodissociation dynamics of the hydroxymethyl radical (CH2OH, CH2OD, and CD2OD) following excitation to the 3s and 3p(x) Rydberg states is studied using time-sliced velocity map imaging of hydrogen photofragments. Dissociation takes place on the ground potential energy surface reached via conical intersections from the excited states, and formaldehyde and hydrxymethylene are identified as...

The European program HORIZON2020 aims to have 20% of electricity produced by renewable sources. The building sector represents 40% of the European Union energy consumption. Reducing energy consumption in buildings is therefore a priority for energy efficiency. The present investigation explores the most adequate roof shapes compatible with the placement of different types of small wind energy g...

In the present work, the extraction of zinc from a sphalerite concentrate using sodium nitrate as an oxidant in a sulfuric acid solution was investigated. The effective parameters such as the temperature, sulfuric acid and sodium nitrite concentrations, stirring speed, particle size, and solid/liquid (S/L) ratio were analyzed. The dissolution rate increased with increase in the sulfuric acid an...