We review the first successes and failures of a "new wave" of quantum chemistry-based approaches to the treatment of protein/ligand interactions. These approaches share the use of "enhanced", dispersion (D), and/or hydrogen-bond (H) corrected density functional theory (DFT) or semi-empirical quantum mechanical (SQM) methods, in combination with ensemble weighting techniques of some form to capt...

the fabrication of a non-doped red organic light-emitting device (oled) has been developed using naturally occurring curcumin as an emissive layer of oled. in this research, the electroluminescent spectrum (el) of curcumin as a donor-acceptor-donor (d-a-d) chromophore was obtained at wavelength of 612 nm. also, the maximum external quantum efficiencies (eqe) for this device was measured and fou...

This paper initiates a systematic study of quantum functions, which are (partial) functions defined in terms of quantum mechanical computations. Of all quantum functions, we focus on resource-bounded quantum functions whose inputs are classical bit strings. We prove complexity-theoretical properties and unique characteristics of these quantum functions by recent techniques developed for the ana...

A comprehensive ab initio analysis of the ultra high temperature ceramics ZrB2 and HfB2 is presented. Density functional theory (DFT) computations were performed for the electronic, mechanical, thermal, and point defect properties of these materials. Lattice constants and elastic constants were determined. Computations of the electronic density of states, band structure, electron localization f...

The properties of many materials at the atomic scale depend on the electronic structure, which requires a quantum mechanical treatment. The most widely used approach to make such a treatment feasible is density functional theory (DFT), the advances in which were presented and discussed during the DFT conference in Debrecen. Some of these issues are presented in this Special Issue.

Quantum mechanics/molecular mechanics (QM/MM) calculations are widely used embedding techniques to computationally investigate enzyme reactions. In most QM/MM computations, the quantum mechanical region is treated through density functional theory (DFT), which offers best compromise between chemical accuracy and computational cost. Nevertheless, obtain more accurate results, one should resort w...

Metropolis Monte Carlo classical simulation and quantum mechanical calculations are performed to obtain the dipole polarizability of liquid benzene. Super-molecular configurations are sampled from NVT Monte Carlo simulation of liquid benzene at room temperature and are used for subsequent quantum mechanical calculations. The auto-correlation function of the energy is used to analyze the statist...

Abstract The structure–activity relationship studied by DFT calculations and contacted with practical antimicrobial results for compounds 1–4 is discussed in detail. In light of this have been using DFT/B3LYB/6-311++G (d,p) at the level theory, geometrical parameters, bond lengths angles discussed. quantum mechanical showed that presence phosphorus sulfur atoms changed planarity parent compound...

Ruthenium trihydrides containing N-heterocyclic carbene ligands display large quantum mechanical exchange couplings in their 1H NMR spectra: DFT calculations are used to explore this phenomenon and to compare them to their phosphine congeners.