Adsorption of 2,4,6-trichlorophenol on kaolinite: DFT calculations
Aceh International Journal of Science and Technology, 2017 The aim of this work is to explore the adsorption process of an organic pollutant the 2,4,6-trichlorophenol on the clay mineral (kaolinite) surface in order to identify the sites of adsorption as well as conformations corresponding to the lowest energies.
Sara Ghezali, Amina Mahdad-Benzerdjeb
doaj +1 more source
Many-electron calculations of the phase stability of ZrO_{2} polymorphs
Physical Review Research, 2020 Zirconia (ZrO_{2}) has been well studied experimentally for decades, but still poses a severe challenge for computational approaches. We present thorough many-electron benchmark calculations within the random-phase approximation framework of the phase ...
Wernfried Mayr-Schmölzer +4 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
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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
Phototauntomerism of o-nitrobenzyl compounds: o-quinonoid aci-nitro species studied by matrix isolation and DFT calculations [PDF]
, 2001 Photolyses of 2-nitrobenzyl methyl ether and 2-nitrotoluene with 254 nm light have been investigated in Ar and N2 matrices at 12 K, and have been found to give o-quinonoid aci-nitro species as the primary photoproducts, along with other products.
Kiszka, Mariusz +3 more
core +4 more sources
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
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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
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DFT and DFT-D3 Studies of Glycerol Adsorption on the Cu(111), Cu(100), and Cu(110) Surfaces [PDF]
, 2023 Adsorption of glycerol is the first step in many catalytic reactions to transform glycerol that was formed as biodiesel byproduct into valuable products.
Frannie, Drake +2 more
core +1 more source
Advanced Engineering Materials, EarlyView.Reproduction of stacking fault energy calculations from literature with a semi‐automated large language model‐assisted extraction procedure: extraction of simulation protocol, atomistic structures, computational parameters, and reported results, ontology alignment, knowledge graph construction and, finally, recomputation forvalidation.
Sepideh Baghaee Ravari +5 more
wiley +1 more source
Simulating Dye-Sensitized TiO2 Heterointerfaces in Explicit Solvent: Absorption Spectra, Energy Levels, and Dye Desorption [PDF]
, 2011 Dye-sensitized solar cells (DSCs) represent a valuable, efficient, and low-cost alternative to conventional semiconductor photovoltaic devices. A deeper understanding of the dye/semiconductor heterointerface and of the dye-sensitized semiconductor ...
Fantacci, Simona +2 more
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