Evaluating gas hydrates properties contributes valuably to their large-scale management and utilization in fundamental science applications. Noteworthy, structure-H (sH) hydrate lacks a comprehensive characterization of its structural, mechanical, anisotropic properties. Anisotropic pressure dependent are crucial for hydrates’ detection recovery studies. The objective this work is the determina...

A combined DFT quantum mechanical and AMBER molecular mechanical potential (QM/MM) is presented for use in molecular modeling and molecular simulations of large biological systems. In our approach we evaluate Lennard-Jones parameters describing the interaction between the quantum mechanical (QM) part of a system, which is described at the B3LYP/6-31+G* level of theory, and the molecular mechani...

Calculations of the electronic structure of solids began decades ago, but only recently have solid-state quantum techniques become sufficiently reliable that their application is nearly as routine as quantum chemistry is for molecules. We aim to introduce chemists to the pros and cons of first-principles methods that can provide atomic-scale insight into the properties and chemistry of bulk mat...

Ibuprofen and aspirin are frequently used to relieve inflammation, pain, fever. These the two most significant non-steroidal anti-inflammatory drugs (NSAIDs). They prevent development of prostaglandin by blockampounds have been assessed ibuprofen as well quantum mechanical computations. Density functional theory (DFT) with B3LYP/6-31G+ basis function has elucidate thermo-chemical, molecular orb...

This paper gives a summary of basic concepts of density-functional theory (DFT) and its use in state-of-the-art computations of complex processes in condensed matter physics and materials science. In particular we discuss how microscopic growth parameters can be determined by DFT and how on this basis macroscopic phenomena can be described. To reach the time and length scales of realistic growt...

The performance of the density functional theory (DFT)-based effective fragment potential (EFP) method is assessed using the S(N)2 reaction: Cl- + nH2O + CH3Br = CH3Cl + Br- + nH2O. The effect of the systematic addition of water molecules on the structures and relative energies of all species involved in the reaction has been studied. The EFP1 method is compared with second-order perturbation t...

Quantum information processing (QIP) is the study of information and information processing as governed by the laws of quantum mechanics. A theory of quantum information allows for the development of quantum computers, which could be used to greatly increase the speed of certain mathematical computations; to construct quantum simulators, capable of simulating other quantum systems; and to perfo...

We present the first protocol allowing a classical computer to interactively verify result of an efficient quantum computation. achieve this by constructing measurement protocol, which enables verifier use prover as trusted device. The forces behave follows: must construct $n$ qubit state his choice, measure each in Hadamard or standard basis directed verifier, and report results verifier. soun...