Estimation of optical rotation of γ-alkylidenebutenolide, cyclopropylamine, cyclopropyl-methanol and cyclopropenone based compounds by a Density Functional Theory (DFT) approach.
Sign Up to like & getrecommendations! Published in 2017 at "Chirality"
DOI: 10.1002/chir.22737
Abstract: Computing the optical rotation of organic molecules can be a real challenge, and various theoretical approaches have been developed in this regard. A benchmark study of optical rotation of various classes of compounds was carried… read more here.
Keywords: density functional; estimation optical; theory dft; rotation ... See more keywords
Density Functional Theory (DFT) Calculations for Oxygen Reduction Reaction Mechanisms on Metal-, Nitrogen- co-doped Graphene (M-N2-G (M = Ti, Cu, Mo, Nb and Ru)) Electrocatalysts
Sign Up to like & getrecommendations! Published in 2017 at "Electrochimica Acta"
DOI: 10.1016/j.electacta.2017.01.100
Abstract: Abstract The density functional theory (DFT) calculations are performed to study the oxygen reduction reaction (ORR) on M-N 2 -G (M = Ti, Cu, Mo, Nb and Ru) electrocatalyst surfaces. In order to explain catalytic properties of… read more here.
Keywords: density functional; functional theory; water; dft calculations ... See more keywords
Combined experimental and density functional theory (DFT) studies on the catalyst design for the oxidative coupling of methane
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Catalysis"
DOI: 10.1016/j.jcat.2019.04.008
Abstract: Abstract Catalytic descriptors were studied to design optimum catalysts for the oxidative coupling of methane (OCM) by combining density functional theory (DFT) calculations and actual reaction experiments. SrTiO3 perovskite catalysts, selected for OCM, were modified… read more here.
Keywords: theory dft; density functional; oxidative coupling; coupling methane ... See more keywords
Persistence of Mixed and Non-intermediate Valence in the High-Pressure Structure of Silver(I,III) Oxide, AgO: A Combined Raman, X-ray Diffraction (XRD), and Density Functional Theory (DFT) Study.
Sign Up to like & getrecommendations! Published in 2017 at "Inorganic chemistry"
DOI: 10.1021/acs.inorgchem.7b00405
Abstract: The X-ray diffraction data collected up to ca. 56 GPa and the Raman spectra measured up to 74.8 GPa for AgO, or AgIAgIIIO2, which is a prototypical mixed valence (disproportionated) oxide, indicate that two consecutive… read more here.
Keywords: density functional; raman; ray diffraction; theory dft ... See more keywords
Mechanism of Iridium-Mediated Selective Arene Cleavage: Insights from Density Functional Theory (DFT) Calculations.
Sign Up to like & getrecommendations! Published in 2018 at "Organic letters"
DOI: 10.1021/acs.orglett.8b00200
Abstract: The mechanism and regioselectivity of iridium-mediated cleavage of aromatic C-C bonds in a series of monomethylated, dimethylated, and trimethylated benzenes without the activation of weaker C-H and C-C bonds are clarified using density functional theory… read more here.
Keywords: density functional; iridium mediated; theory dft; dft calculations ... See more keywords
Synthesis, structure and density functional theory (DFT) study of a rhenium(I) pyridylpyrazol complex as a potential photocatalyst for CO2 reduction
Sign Up to like & getrecommendations! Published in 2018 at "Sains Malaysiana"
DOI: 10.17576/jsm-2018-4707-17
Abstract: The Re(I) complex, [Re(PyPzH)(CO)3Cl] where PyPzH = 2-(1H-pyrazol-3-yl)pyridine, was successfully synthesised and characterised with an infrared (IR), ultraviolet-visible (UV-Vis), 1H and 13C nuclear magnetic resonance (NMR) spectroscopies and X-ray crystallography. The IR spectrum featured three… read more here.
Keywords: density functional; co2 reduction; dft; theory dft ... See more keywords
Electro-Design of Bimetallic PdTe Electrocatalyst for Ethanol Oxidation: Combined Experimental Approach and Ab Initio Density Functional Theory (DFT)—Based Study
Sign Up to like & getrecommendations! Published in 2022 at "Nanomaterials"
DOI: 10.3390/nano12203607
Abstract: An alternative electrosynthesis of PdTe, using the electrochemical atomic layer deposition (E-ALD) method, is reported. The cyclic voltammetry technique was used to analyze Au substrate in copper (Cu2+), and a tellurous (Te4+) solution was used… read more here.
Keywords: ethanol oxidation; functional theory; microscopy; theory dft ... See more keywords