Chemical sensors based on N-substituted polyaniline derivatives: reactivity and adsorption studies via electronic structure calculations
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Molecular Modeling"
DOI: 10.1007/s00894-018-3660-5
Abstract: Conjugated organic polymers represent an important class of materials for varied technological applications including in active layers of chemical sensors. In this context, polyaniline (PANI) derivatives are promising candidates, mainly due to their high chemical… read more here.
Keywords: adsorption studies; electronic structure; chemical sensors; reactivity ... See more keywords
Optical and structural properties of cyanine dyes via electronic structure calculations
Sign Up to like & getrecommendations! Published in 2021 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2021.113197
Abstract: Abstract Cyanine dyes are interesting compounds for diverse technological applications mainly because of their unique optoelectronic properties. Despite their interesting features, in general, structural and optical properties of these materials are not well described by… read more here.
Keywords: structural properties; cyanine dyes; optical structural; structure calculations ... See more keywords
Origin of luminescence in ZnMoO4 crystals: Insights from spectroscopic studies and electronic structure calculations
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Luminescence"
DOI: 10.1016/j.jlumin.2019.03.031
Abstract: Abstract A set of ZnMoO4 polycrystalline samples was synthesized by solid state reaction method and characterized by XRD structural analysis, ICP elemental analysis, SEM-EDX analysis, UV–Vis diffuse reflectance spectroscopy. The photoluminescence (PL) properties of ZnMoO4… read more here.
Keywords: znmoo4; znmoo4 crystals; structure calculations; luminescence ... See more keywords
All-Electron Plane-Wave Electronic Structure Calculations
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Chemical Theory and Computation"
DOI: 10.1021/acs.jctc.2c01191
Abstract: We demonstrate the use of the plane wave basis for all-electron electronic structure calculations. The approach relies on the definition of an analytic, norm-conserving, regularized Coulomb potential, and a scalable implementation of the plane wave… read more here.
Keywords: structure calculations; plane wave; electron plane; electronic structure ... See more keywords
Localized Normal Coordinates in Accurate Vibrational Structure Calculations: Benchmarks for Small Molecules.
Sign Up to like & getrecommendations! Published in 2019 at "Journal of chemical theory and computation"
DOI: 10.1021/acs.jctc.9b00381
Abstract: The impact of localized CH-stretching normal coordinates in comparison to canonical normal coordinates on the performance of accurate vibrational structure calculations has been studied for simple molecules of up to eight atoms. Two aspects have… read more here.
Keywords: vibrational structure; accurate vibrational; normal coordinates; localized normal ... See more keywords
Electronic Structure Calculations of Reversible Hydrogen Storage in Nanoporous Ti Cluster Frameworks
Sign Up to like & getrecommendations! Published in 2020 at "ACS Applied Nano Materials"
DOI: 10.1021/acsanm.0c00829
Abstract: Hydrogen is the most potential substitute for fossil fuels in automobiles and shifting to a sustainable energy source. The lack of high-density hydrogen storage materials impedes the use of hydroge... read more here.
Keywords: hydrogen storage; calculations reversible; hydrogen; electronic structure ... See more keywords
Electronic Structure Calculations of Static Hyper(Polarizabilities) of Substrate-Supported Group-IV and -V Elemental Monolayers
Sign Up to like & getrecommendations! Published in 2023 at "ACS Omega"
DOI: 10.1021/acsomega.3c00232
Abstract: The substrate-induced effects on the polarizability (α) and first dipole hyperpolarizability (β) of group-IV (i.e., graphene, silicene, germanene, stanene) and group-V (i.e., phosphorene, arsenene, antimonene, and bismuthene) elemental monolayer nanoflakes are investigated. Density functional theory… read more here.
Keywords: structure calculations; calculations static; electronic structure; static hyper ... See more keywords
Quantum machine learning for electronic structure calculations
Sign Up to like & getrecommendations! Published in 2018 at "Nature Communications"
DOI: 10.1038/s41467-018-06598-z
Abstract: Considering recent advancements and successes in the development of efficient quantum algorithms for electronic structure calculations—alongside impressive results using machine learning techniques for computation—hybridizing quantum computing with machine learning for the intent of performing electronic… read more here.
Keywords: machine; quantum machine; machine learning; electronic structure ... See more keywords
Theory and practice of modeling van der Waals interactions in electronic-structure calculations.
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Society reviews"
DOI: 10.1039/c9cs00060g
Abstract: The accurate description of long-range electron correlation, most prominently including van der Waals (vdW) dispersion interactions, represents a particularly challenging task in the modeling of molecules and materials. vdW forces arise from the interaction of… read more here.
Keywords: van der; der waals; electronic structure; structure ... See more keywords
Atomic structure calculations of superheavy noble element oganesson (Z=118)
Sign Up to like & getrecommendations! Published in 2018 at "Physical Review A"
DOI: 10.1103/physreva.98.042512
Abstract: We calculate the spectrum and allowed $E1$ transitions of the superheavy element Og ($Z=118$). A combination of configuration interaction and perturbation theory is used [Dzuba et al., Phys. Rev. A 95, 012503 (2017)]. The spectrum… read more here.
Keywords: noble element; atomic structure; superheavy noble; calculations superheavy ... See more keywords