Reaction Mechanisms and Kinetics of Nanozymes: Insights from Theory and Computation.
Sign Up to like & getrecommendations! Published in 2023 at "Advanced materials"
DOI: 10.1002/adma.202211151
Abstract: Nanozymes usually refer to inorganic nanomaterials with enzyme-like catalytic activities. The research of nanozymes is one of the hot topics on the horizon of interdisciplinary science involving materials, chemistry, and biology. Although great progress has… read more here.
Keywords: nanozymes insights; mechanisms kinetics; kinetics nanozymes; reaction mechanisms ... See more keywords
Samarium‐Catalyzed Diastereoselective Double Addition of Phenylphosphine to Imines and Mechanistic Studies by DFT Calculations
Sign Up to like & getrecommendations! Published in 2017 at "ChemCatChem"
DOI: 10.1002/cctc.201700003
Abstract: The catalytic hydrophosphination of imines represents the most straightforward and atom‐economical strategy for the preparation of α‐aminophosphines, which are useful as biologically active molecules and ligands for catalysis. The first catalytic protocol for the rapid… read more here.
Keywords: addition; diastereoselective double; samarium catalyzed; catalyzed diastereoselective ... See more keywords
Preparation, DFT calculations, docking studies, antioxidant, and anticancer properties of new pyrazole and pyridine derivatives
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Biochemical and Molecular Toxicology"
DOI: 10.1002/jbt.23135
Abstract: Seven novel pyrazole derivatives (4a–g) and four novel starting compounds incorporating substituted pyridine moieties were synthesized successfully. Cell viability assay for the tested compounds was performed, and the inhibitory concentrationlogarithmic 50 (LogIC50) values of the… read more here.
Keywords: preparation dft; pyridine; activity; docking studies ... See more keywords
Nonlinear optical properties DFT calculations of polyacethylene and copolymers models substituted with aldimines chromophores as side chains
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26971
Abstract: Aldimine derivatives chromophores grafted on polyacetylene oligomers were first designed to investigate the nonlinear optical (NLO) response of the resulting materials using CAMB3LYP method. The effects of different factors such as the chain length separating… read more here.
Keywords: polyacethylene copolymers; nonlinear optical; properties dft; calculations polyacethylene ... See more keywords
Structural Determination of Antioxidant and Anticancer Flavonoid Rutin in Solution through DFT Calculations of 1H NMR Chemical Shifts.
Sign Up to like & getrecommendations! Published in 2018 at "ChemistryOpen"
DOI: 10.1002/open.201800209
Abstract: As the knowledge of the predominant molecular structure of antioxidant and anticancer flavonoid rutin in solution is very important for understanding the mechanism of action, a quantum chemical investigation of plausible rutin structures including solvent… read more here.
Keywords: nmr chemical; dft calculations; geometry; solution ... See more keywords
Deciphering the Selectivity of the Electrochemical CO2 Reduction to CO by a Cobalt Porphyrin Catalyst in Neutral Aqueous Solution: Insights from DFT Calculations
Sign Up to like & getrecommendations! Published in 2023 at "ChemistryOpen"
DOI: 10.1002/open.202200254
Abstract: Abstract Density functional theory (DFT) calculations were conducted to investigate the cobalt porphyrin‐catalyzed electro‐reduction of CO2 to CO in an aqueous solution. The results suggest that CoII−porphyrin (CoII−L) undertakes a ligand‐based reduction to generate the… read more here.
Keywords: cobalt porphyrin; coii; reduction; co2 ... See more keywords
Atomic Horizons Interpretation on Enhancing Electrochemical Performance of Ni-Rich NCM Cathode via W Doping: Dual Improvements in Electronic and Ionic Conductivities from DFT Calculations and Experimental Confirmation.
Sign Up to like & getrecommendations! Published in 2022 at "Small"
DOI: 10.1002/smll.202205122
Abstract: The rapid capacity degradation and poor rate capability hinder the application of Rich-Ni layered LiNix Coy Mnz O2 (NCM) as cathode materials for high-energy lithium-ion batteries. In this study, density functional theory (DFT) calculations, combined… read more here.
Keywords: electronic ionic; improvements electronic; dual improvements; cathode ... See more keywords
Structure and stability of sodium-doped helium snowballs through DFT calculations
Sign Up to like & getrecommendations! Published in 2020 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-020-2556-5
Abstract: The lowest energy structures and relative stabilities of pure and sodium-doped helium clusters Na + He n have been determined using DFT calculations. Firstly, a series of DFT functionals have been tested by the calculation… read more here.
Keywords: doped helium; sodium doped; dft calculations; energy ... See more keywords
Crystal Structure and DFT Calculations of Zn(II)-NN’O Schiff Base Complex
Sign Up to like & getrecommendations! Published in 2020 at "Journal of Chemical Crystallography"
DOI: 10.1007/s10870-020-00865-y
Abstract: Abstract The structure of the Zn II complex with NN’O-donor ligand N-(2-pyridyl)methyl-2-hydroxy-3,5-di- tert -butylbenzaldimine ( 1H ) [Zn(C 21 H 27 N 2 O) 2 ]·3CH 3 OH is described. The Zn (II) metallic centre… read more here.
Keywords: crystal structure; structure dft; dft calculations; structure ... See more keywords
Synthesis, Characterization, DFT Calculations and Non-linear Optical Properties of a New Organic–Inorganic Arsenate
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Cluster Science"
DOI: 10.1007/s10876-018-1405-3
Abstract: This paper undertakes the synthesis by slow evaporation method at room temperature of a new organic–inorganic hybrid material with the general formula [C12H13N2O]H2AsO4. The newly developed hybrid is characterized by X-ray single crystal diffraction, Infrared,… read more here.
Keywords: organic inorganic; optical properties; non linear; dft calculations ... See more keywords
Complexation of U(VI) with diphenyldithiophosphinic acid: spectroscopy, structure and DFT calculations
Sign Up to like & getrecommendations! Published in 2018 at "Journal of Radioanalytical and Nuclear Chemistry"
DOI: 10.1007/s10967-018-5844-y
Abstract: The complexation of U(VI) with diphenyldithiophosphinic acid (denoted as HL) in acetonitrile was studied by UV–Vis, FT-IR, crystallography and DFT calculations. UV–Vis absorption spectrophotometry implies that three successive complexes, UO2L+, UO2L2, UO2L3−, form in the… read more here.
Keywords: diphenyldithiophosphinic acid; dft calculations; complexation diphenyldithiophosphinic; spectroscopy ... See more keywords