Results 31 to 40 of about 89,902 (264)
Calculation of the Jahn-Teller parameters with DFT [PDF]
Journal of the Serbian Chemical Society, 2019 In this review, ? density functional theory (DFT) procedure is presented to calculate the Jahn?Teller (JT) parameters in a non-empirical way, which does not depend on the system at hand. Moreover, the intrinsic distortion path (IDP) model that gives further insight into the mechanism of the distortion is presented.
Matija Zlatar, Maja Gruden
openaire +5 more sources
Explicit demonstration of the equivalence between DFT+U and the Hartree-Fock limit of DFT+DMFT
Physical Review ResearchSeveral methods have been developed to improve the predictions of density functional theory (DFT) in the case of strongly correlated electron systems. Out of these approaches, DFT+U, which corresponds to a static treatment of the local interaction, and ...
Alberto Carta +4 more
doaj +1 more source
Thermodynamic Parameters of PbTe Crystals: DFT-Calculations
Фізика і хімія твердого тіла, 2016 Based on the analysis of the crystal NaCl type and electronic structure of cubic phase CdS crystals the cluster models have been built for calculation of the geometric and thermodynamic parameters.
D. M. Freik +2 more
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Sildenafil–Resorcinol Cocrystal: XRPD Structure and DFT Calculations
Crystals, 2020 Herein, the X-ray powder diffraction (XRPD) crystal structure of a new Sildenafil cocrystal is reported, where resorcinol has been used as the coformer.
Rafael Barbas +4 more
doaj +1 more source
Advanced Engineering Materials, EarlyView.A unified research data management framework for heterogeneous materials data is presented. The system integrates multimodal datasets using ontologies and knowledge graphs, enabling interoperability and FAIR (findable, accessible, interoperable, reusable) data principles. By linking data across scales and workflows, it supports reproducible, Artifitial
Doaa Mohamed +6 more
wiley +1 more source
Spectroscopic Investigations and DFT Calculations on 3-(Diacetylamino)-2-ethyl-3H-quinazolin-4-one
Journal of Spectroscopy, 2016 The theoretical and experimental vibrational frequencies of 3-(diacetylamino)-2-ethyl-3H-quinazolin-4-one (2) were investigated. The experimental Laser-Raman spectrum (4000–100 cm−1) and FT-IR spectrum (4000–400 cm−1) of the newly synthesized compound ...
Yusuf Sert +4 more
doaj +1 more source
Data on the comprehensive first-principles diffusion study of the aluminum-magnesium system
Data in Brief, 2020 First-principles calculation of diffusion coefficients between Mg and Al is investigated comprehensively using density functional theory (DFT). The effect of different uncertainty sources arising from first principles calculations has been investigated ...
M.S. Hooshmand +4 more
doaj +1 more source
Fostering Innovation: Streamlining Magnetocaloric Materials Research by Digitalization
Advanced Engineering Materials, EarlyView.Magnetocaloric cooling (MCE) is an environmentally friendly refrigeration method with great potential. Optimizing MCE materials involves the preparation and screening of large quantities of samples, which in turn generates a large amount of data. A digitalization approach is presented that uses ontologies, knowledge graphs, and digital workflows to ...
Simon Bekemeier +17 more
wiley +1 more source
The dark side of DFT based transport calculations [PDF]
Physical Chemistry Chemical Physics, 2013 4 pages, 5 ...
openaire +4 more sources
The PRIMA Thesaurus for Materials Science and Engineering
Advanced Engineering Materials, EarlyView.The PRIMA Thesaurus is a structured vocabulary designed to improve how materials science data is described and shared. Developed with input from multiple experts, it enables clear documentation of research workflows, data exchange, and reuse across platforms.
Rossella Aversa +8 more
wiley +1 more source