The structural and electronic properties of pure nitrogen-doped TiO2 nanoclusters are investigated using density functional theory with vibrational modes. We performed numerical simulation two methods based on theories at the Quantum Espresso/PBE Gaussian/B3LYP/631G (d) levels. a single (TiO2)n nanocluster also computed in this study. In both cases, interstitial substitutional Nitrogen doping a...

We present a new algorithm for exact two-level logic optimization. It diiers from the classical approach; rather than generating the set of all prime implicants of a function, and then deriving a covering problem, we derive the covering problem directly and implicitly, and then generate only those primes involved in the covering problem. We represent a set of primes by the cube of their interse...

We report results on the ab initio study of mechanical and electronic properties iron Pnictide compound CaFe2As2 its phase transition under pressure using Quantum Espresso code. do analysis strength bonds in individual points this material proper Cauchy calculation which will give more insight elastic responses. Ground state energy was done framework density functional theory (DFT) based plane ...

In the last decade, white-light illuminated Fabry-P\'erot interferometers wave been established as a widely used, relatively simple, reliable, and cost-effective way to precisely calibrate high-resolution echelle spectrographs. However, Terrien et al. (2021) recently reported chromatic drift of interferometer installed at Habitable-zone Planet Finder spectrograph. particular, they found that va...

We observed two transits of the iconic gas giant HD 209458b between 380 and 780 nm, using high-resolution ESPRESSO spectrograph. The derived planetary transmission spectrum exhibits features at all wavelengths where parent star shows strong absorption lines, for example, Na I , Mg Fe II Ca V H ? K . interpreted these as signature deformation stellar line profiles due to Rossiter-McLaughlin effe...

Abstract Chalcopyrite semiconductors are widely used as absorbers in thin film solar cells, especially flexible due to their high power conversion efficiency. They also have interesting mechanical properties, making them promising materials for flexible, light, and cells. In this work, we report the first-principle calculations of lattice constant bulk modulus CuInS 2 , CuInSe CuIn(S,Se) absorb...

Coronavirus disease (COVID-19) is a of the respiratory tract caused by coronavirus (SARS-CoV-2). Jubanine A, jubanine B, C, G, and H compounds in arabian bidara plant (Ziziphus spina-christi L.) are known to treat viral bacterial infections. The purpose this study was test affinity non-structural protein 15 (Nsp15) receptor. This research carried out identifying physicochemical properties using...

This report describes developments to the CASINO Quantum Monte Carlo code for enabling coupled Diffusion Monte Carlo (DMC) and Density Functional Theory (DFT) molecular dynamics simulations. The main objective of the work is to develop a scalable interface between CASINO and the PWscf code (which is part of Quantum ESPRESSO). CASINO will be modified with an algorithm based on re-weighting, leve...