Quantum Chemical Modeling of Homogeneous Water Oxidation Catalysis.
Sign Up to like & getrecommendations! Published in 2017 at "ChemSusChem"
DOI: 10.1002/cssc.201701374
Abstract: The design of efficient and robust water oxidation catalysts has proven challenging in the development of artificial photosynthetic systems for solar energy harnessing and storage. Tremendous progress has been made in the development of homogeneous… read more here.
Keywords: quantum chemical; chemical modeling; water; water oxidation ... See more keywords
Quantum chemical modeling of valence tautomeric adducts of CoII bischelates with pyrene-4,5-diimines
Sign Up to like & getrecommendations! Published in 2017 at "Russian Chemical Bulletin"
DOI: 10.1007/s11172-017-1721-z
Abstract: Quantum chemical study of mixed-ligand (1: 1) adducts of tetracoordinated cobalt complexes (diketonates, bis-aminovinylketonates, and bis-salicylaldiminates) with pyrene-4,5-diimines using density functional theory (DFT B3LYP*/6-311++G(d,p)) revealed compounds possessing valence tautomeric properties. The mechanisms of intramolecular electron… read more here.
Keywords: pyrene diimines; quantum chemical; chemical modeling; modeling valence ... See more keywords
Quantum-chemical modeling, spectroscopic (FT-IR, excited states, UV/Vis, polarization, and Dichroism) studies of two new benzo[d]oxazole derivatives
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Molecular Structure"
DOI: 10.1016/j.molstruc.2019.127352
Abstract: Abstract In the given research, the molecular structures of the two new benzo[d]oxazole derivatives including H-1 and H-2: have been studied with the use of density functional theory (DFT/B3LYP and M062X) in dimethylformamide (DMF) for… read more here.
Keywords: quantum chemical; chemical modeling; benzo oxazole; two new ... See more keywords
Quantum-chemical modeling of the charge transport properties of the ammonium form of Nafion
Sign Up to like & getrecommendations! Published in 2018 at "Solid State Ionics"
DOI: 10.1016/j.ssi.2018.08.018
Abstract: Abstract Quantum-chemical modeling of structure and cation migration barriers in Nafion-like ammonium substituted ionomers plasticized with dimethyl sulfoxide (DMSO) was investigated by ab initio calculations. We use B3LYP/6-31G* hybrid density functional methods and the PBE/PAW… read more here.
Keywords: modeling charge; nafion; quantum chemical; chemical modeling ... See more keywords
Pyrite oxidation in the presence of calcite and dolomite: Alkaline leaching, chemical modeling and surface characterization
Sign Up to like & getrecommendations! Published in 2018 at "Transactions of Nonferrous Metals Society of China"
DOI: 10.1016/s1003-6326(18)64782-x
Abstract: Abstract The effect of calcite and dolomite on the oxidation of pyrite was studied using batch-leaching experiments complemented with chemical modeling, solution analysis and solid characterization techniques. Leaching tests conducted at 80 °C and p(O2)=1.013×105… read more here.
Keywords: chemical modeling; oxidation; surface; presence calcite ... See more keywords
Quantum-chemical modeling of lithium removal from lithium–silicon–silicon carbide composite
Sign Up to like & getrecommendations! Published in 2017 at "Russian Journal of Inorganic Chemistry"
DOI: 10.1134/s0036023617090212
Abstract: The quantum-chemical modeling of the delithiation-induced reorganization of a LimSin layer applied to the surface of nitrogen-doped silicon carbide is performed by means of non-empirical molecular dynamics in the frame of the gradient-corrected density functional… read more here.
Keywords: silicon carbide; quantum chemical; chemical modeling; removal lithium ... See more keywords
Introduction to Topic of the Special Issue “Quantum-Chemical Modeling and Design of Chelate and Macrocyclic Metal Complexes 2.0” from Guest Editor
Sign Up to like & getrecommendations! Published in 2023 at "International Journal of Molecular Sciences"
DOI: 10.3390/ijms24119597
Abstract: The concept of “macrocyclic compounds” combines very different classes of chemicals that contain nine or more atoms in the macrocycle; macroheterocyclic compounds, the macrocycle of which contains at least one heteroatom, are also distinguished among… read more here.
Keywords: issue quantum; chemical modeling; topic special; special issue ... See more keywords