A Machine‐Learning‐Based Approach for Solving Atomic Structures of Nanomaterials Combining Pair Distribution Functions with Density Functional Theory
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DOI: 10.1002/adma.202208220
Abstract: Determination of crystal structures of nanocrystalline or amorphous compounds is a great challenge in solid‐state chemistry and physics. Pair distribution function (PDF) analysis of X‐ray or neutron total scattering data has proven to be a… read more here.
Keywords: pair distribution; functional theory; machine learning; density functional ... See more keywords
Synthesis, characterization, density functional theory studies and antibacterial activity of a new Schiff base dioxomolybdenum(VI) complex with tryptophan as epoxidation catalyst
Sign Up to like & getrecommendations! Published in 2017 at "Applied Organometallic Chemistry"
DOI: 10.1002/aoc.3782
Abstract: Appl Organometal Chem. 2017;e3782. https://doi.org/10.1002/aoc.3782 A cis‐dioxomolybdenum(VI) complex was prepared with MoO2(acac)2 and a Schiff base ligand (2‐((2‐hydroxybenzylidene)amino)‐3‐(1H‐indol‐3‐yl)propanoic acid) derived from salicylaldehyde and L‐tryptophan in ethanol and designated as [MoO2(Sal‐Tryp)(EtOH)]. It was characterized using several… read more here.
Keywords: density functional; antibacterial activity; functional theory; dioxomolybdenum complex ... See more keywords
Application of chromium‐doped fullerene as a carrier for thymine and uracil nucleotides: Comprehensive density functional theory calculations
Sign Up to like & getrecommendations! Published in 2018 at "Applied Organometallic Chemistry"
DOI: 10.1002/aoc.4070
Abstract: The interactions of the nucleobases thymine (C5H6N2O2) and uracil (C4H4N2O2) with Cr-doped C20 fullerene (C19Cr) are investigated by performing density functional theory calculations. The adsorption of these nucleobases on C19Cr leads to two distinct geometries… read more here.
Keywords: density functional; thymine uracil; theory calculations; geometry ... See more keywords
Synthesis, density functional theory calculation, molecular docking studies, and evaluation of novel 5‐nitrothiophene derivatives for anticancer activity
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DOI: 10.1002/ardp.202200105
Abstract: Within the scope of this study, new 2‐{2‐[(5‐nitrothiophen‐2‐yl)methylene]hydrazinyl}thiazole derivatives (2a–j) were synthesized and investigated for their potential anticancer and enzyme inhibition activities. Spectroscopic techniques were used to determine the structures of substances. The anticancer activities… read more here.
Keywords: molecular docking; functional theory; anticancer activity; density functional ... See more keywords
Effect of Atomic Vacancies on the Structure and the Electrocatalytic Activity of Pt‐rich/C Nanoparticles: A Combined Experimental and Density Functional Theory Study
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DOI: 10.1002/cctc.201601672
Abstract: We present a joint experimental and density functional theory (DFT) study on the effect of atomic vacancies on the restructuring of platinum—transition metal alloy nanocatalysts and the associated changes in electrocatalytic activity. Atomic vacancies were… read more here.
Keywords: density functional; functional theory; effect; effect atomic ... See more keywords
Oxygen Reduction Reaction on Ag(111) in Alkaline Solution: A Combined Density Functional Theory and Kinetic Monte Carlo Study
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DOI: 10.1002/cctc.201701539
Abstract: We reported a detailed mechanistic study of the oxygen reduction reaction (ORR) on the model Ag(111) surface in alkaline solution by using density functional theory (DFT) and Kinetic Monte Carlo (KMC) simulations, in which multiple… read more here.
Keywords: reduction; density functional; alkaline solution; functional theory ... See more keywords
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
Efficient and Accurate Description of Diels‐Alder Reactions Using Density Functional Theory
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DOI: 10.1002/cphc.202200349
Abstract: Abstract Modeling chemical reactions using Quantum Chemistry is a widely used predictive strategy capable to complement experiments in order to understand the intrinsic mechanisms guiding the chemicals towards the most favorable reaction products. However, at… read more here.
Keywords: reactions using; functional theory; diels alder; alder reactions ... See more keywords
Correlation functional in screened‐exchange density functional theory procedures
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DOI: 10.1002/jcc.24882
Abstract: In the present study, we have explored several prospects for the further development of screened‐exchange density functional theory (SX‐DFT) procedures. Using the performance of HSE06 as our measure, we find that the use of alternative… read more here.
Keywords: density functional; exchange density; screened exchange; exchange ... See more keywords
Density functional theory and CCSD(T) evaluation of ionization potentials, redox potentials, and bond energies related to zirconocene polymerization catalysts
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26890
Abstract: Quantum‐mechanical‐based computational design of molecular catalysts requires accurate and fast electronic structure calculations to determine and predict properties of transition‐metal complexes. For Zr‐based molecular complexes related to polyethylene catalysis, previous evaluation of density functional theory… read more here.
Keywords: evaluation; ionization; functional theory; redox potentials ... See more keywords
Investigation of glucose electrooxidation mechanism over N‐modified metal‐doped graphene electrode by density functional theory approach
Sign Up to like & getrecommendations! Published in 2022 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.26981
Abstract: In this work, various precious and non‐precious metals reported in the literature as the most effective catalysts for glucose electrooxidation reaction were investigated by the density functional theory (DFT) approach in order to reveal the… read more here.
Keywords: electrode; functional theory; reaction; glucose electrooxidation ... See more keywords