Ab initio calculations of the interaction potentials and thermodynamic functions for ArN and ArN+
Sign Up to like & getrecommendations! Published in 2023 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.27078
Abstract: Argon compounds play an important role in the mass spectrometry with inductively coupled plasma and other applications. At the same time, there is a little knowledge of their electronic terms and thermodynamic functions due to… read more here.
Keywords: interaction potentials; initio calculations; thermodynamic functions; calculations interaction ... See more keywords
Ab initio Calculations on the Electronic Properties of Fe-doped LiNbO3 Through Modified Becke-Johnson Exchange Potential
Sign Up to like & getrecommendations! Published in 2021 at "Journal of Superconductivity and Novel Magnetism"
DOI: 10.1007/s10948-021-05886-y
Abstract: In this work, a theoretical investigation on the effect of Fe on the structural and electronic properties of bulk LiNbO3 perovskite with different concentrations (x = 8.33% and 16.66%) was developed using density functional theory… read more here.
Keywords: calculations electronic; doped linbo3; initio calculations; linbo3 modified ... See more keywords
Physicochemical Properties, 1H-NMR, Ab Initio Calculations and Molecular Interaction in Binary Mixtures of N-methylimidazole with Methanol
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Solution Chemistry"
DOI: 10.1007/s10953-018-0824-y
Abstract: Over the full molar fraction range, the density, viscosity, refractive index, conductivity and pH at the temperatures (298.15, 308.15, and 318.15) K, mixing enthalpy at T = 298.15 K, and 1H-NMR were measured for the binary mixtures of x… read more here.
Keywords: deviation; viscosity; methanol; initio calculations ... See more keywords
Effect of metal and non metal doping of TiO2 on photocatalytic activities: ab initio calculations
Sign Up to like & getrecommendations! Published in 2021 at "Optical and Quantum Electronics"
DOI: 10.1007/s11082-020-02655-4
Abstract: TiO2 is extensively used in a variety of applications for photocatalysis and hydrogen evolution, it is almost the only material suitable for industrial use at present. This is because TiO2 has the most efficient photoactivity, the… read more here.
Keywords: non metal; metal; metal non; effect metal ... See more keywords
Thermodynamic Evaluation of the Co-Al-C System by Coupling Ab Initio Calculations and CALPHAD Approach
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Phase Equilibria and Diffusion"
DOI: 10.1007/s11669-018-0636-1
Abstract: The ternary Co-Al-C system was thermodynamically assessed using the CALPHAD method based on the critical review of all experimental information in the system. The κ-carbide was described with a three-sublattice model (Al,Co)3(Al,Co)1(C,Va)1. To support the… read more here.
Keywords: coupling initio; system; evaluation system; thermodynamic evaluation ... See more keywords
Impact of point defects on the elastic properties of BaZrO3: Comprehensive insight from experiments and ab initio calculations
Sign Up to like & getrecommendations! Published in 2018 at "Acta Materialia"
DOI: 10.1016/j.actamat.2018.08.042
Abstract: Abstract Acceptor doped BaZrO3 is the prototype of proton conducting perovskites which are of strong interest as electrolytes for intermediate temperature fuel cells. Elastic properties of both dry and hydrated Y-doped BaZrO3 (1.5–17 mol% Y)… read more here.
Keywords: doped bazro3; point defects; impact point; initio calculations ... See more keywords
The relativistic all-electron ab initio calculations on the multiplet electronic structure of U3+ ion
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics"
DOI: 10.1016/j.chemphys.2020.110781
Abstract: Abstract The relativistic all-electron ab initio calculations have been performed on 5f3 manifold of free U3+ ion to explore the electronic structure and spectra. The spin-orbit-free low lying electronic states have been calculated at the… read more here.
Keywords: electron initio; electronic structure; initio calculations; electron ... See more keywords
Ab initio calculations for crystalline PEO6:LiPF6 polymer electrolytes
Sign Up to like & getrecommendations! Published in 2019 at "Computational Materials Science"
DOI: 10.1016/j.commatsci.2019.01.007
Abstract: Abstract Dry polymer electrolytes have been studied extensively because of their enhanced mechanical properties. Experimental studies have demonstrated that crystalline PEO6:LiPF6 has higher ionic conductivity than that of the amorphous phase, which seemingly contradicts the… read more here.
Keywords: polymer electrolytes; peo6 lipf6; calculations crystalline; initio calculations ... See more keywords
Ab-initio calculations of the IR spectra of dicyanodiacetylene (C6N2) beyond the harmonic approximation
Sign Up to like & getrecommendations! Published in 2019 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2019.03.038
Abstract: Abstract On the grounds of a hybrid CCSD(T)/B3LYP/aug-cc-pVTZ anharmonic potential and the use of a variational and variational-perturbational methods, the IR spectra of dicyanodiacetylene C6N2 is revisited in the mid-infrared region up to 4500 cm−1. A… read more here.
Keywords: c6n2 beyond; dicyanodiacetylene c6n2; c6n2; spectra dicyanodiacetylene ... See more keywords
Molecular multipoles and (hyper)polarizabilities of water by ab initio calculations
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137555
Abstract: Abstract The dipole, quadrupole, octopole, hexadecapole, dipole polarizability, first hyperpolarizability, second hyperpolarizability, dipole-quadrupole polarizability, dipole–dipole-quadrupole polarizability, quadrupole–quadrupole polarizability, and dipole-octopole polarizability of water molecule are calculated by CCSD(T) level of theory and complete basis set… read more here.
Keywords: water; quadrupole polarizability; polarizability; experimental measurements ... See more keywords
Ab initio calculations of structural and magnetic properties of Ni-Co-Mn-Cr-Sn supercell
Sign Up to like & getrecommendations! Published in 2017 at "Intermetallics"
DOI: 10.1016/j.intermet.2017.04.004
Abstract: Abstract The crystal lattice parameters, tetragonality degree, magnetic moments, magnetic exchange parameters in the Ni7Co1Mn5Cr1Sn2 Heusler alloy are investigated by ab initio calculations and supercell approach. Three 16-atom supercells with different atomic configurations relative to… read more here.
Keywords: structural magnetic; magnetic properties; initio calculations; calculations structural ... See more keywords