In recent years, there has been considerable interest in studies of catalytic metal clusters in metalloproteins based on Density Functional Theory (DFT) quantum mechanics/molecular mechanics (QM/MM) hybrid methods. These methods explicitly include the perturbational influence of the surrounding protein environment on the structural/functional properties of the catalytic centers. In conjunction ...

This paper presents a detailed investigation of FeCr-based quaternary Heusler alloys. By using ultrasoft pseudopotential, electronic and magnetic properties the compounds are studied within framework Density Functional Theory (DFT) by Quantum Espresso package. The thermodynamic, mechanical, dynamical stability is established through comprehensive study different mechanical parameters phonon dis...

Copper nitrenes are of interest as intermediates in the catalytic aziridination of olefins and the amination of C-H bonds. However, despite advances in the isolation and study of late-transition-metal multiply bonded complexes, a bona fide structurally characterized example of a terminal copper nitrene has, to our knowledge, not been reported. In anticipation of such a report, terminal copper n...

Density functional theory (DFT), density functional theory molecular dynamics (DFT-MD), and classical molecular dynamics using polarizable force fields (PFF-MD) are employed to evaluate the influence of Li(+) on the structure, transport, and electrochemical stability of three potential ionic liquid electrolytes: N-methyl-N-butylpyrrolidinium bis(trifluoromethanesulfonyl)imide ([pyr14][TFSI]), N...

We propose a realization of quantum computing using polarized photons. The information is coded in two polarization directions of the photons and twoqubit operations are done using conditional Faraday effect. We investigate the performance of the system as a computing device. PACS numbers: 03.65.Bz, 89.80.+h, 32.80.-t, 42.50.-p

A hybrid quantum mechanical/molecular mechanical (QM/MM) potential energy function with Hartree-Fock, density functional theory (DFT), and post-HF (RIMP2, MP2, CCSD) capability has been implemented in the CHARMM and Q-Chem software packages. In addition, we have modified CHARMM and Q-Chem to take advantage of the newly introduced replica path and the nudged elastic band methods, which are power...

Epoxy and dicyclopentadien (DCPD) are two common healing agents, which are introduced into epoxy matrix through encapsulation in order to prepare self-healing composites. In a comparative study, the compatibility of healing agents and epoxy matrix is investigated through experimental tests and DFT calculations. The interaction energy is considered to be the determinative parameter in DFT calcul...

In this paper, the quantum chemistry calculations related to the structural parameter of the three anions and the resulting complexes with glycine and alanine have been performed. The calculations were carried out using the HF and DFT method and in the base series 6-31G *. Natural Transplantation Orbital (NBO), hybrid capacity for bindings and is obtained. The ratio of the internal electrons, V...

In cryptanalysis, security of ciphers vis-a-vis attacks is gauged against three criteria of complexities, i.e., computations, memory and time. Some features may not be so apparent in a particular domain, and their analysis in a transformed domain often reveals interesting patterns. Moreover, the complexity criteria in different domains are different and performance improvements are often achiev...

Distinguishing logarithmic depth quantum circuits on mixed states is shown to be complete for QIP, the class of problems having quantum interactive proof systems. Circuits in this model can represent arbitrary quantum processes, and thus this result has implications for the verification of implementations of quantum algorithms. The distinguishability problem is also complete for QIP on constant...