Modeling Diffusion in Functional Materials: From Density Functional Theory to Artificial Intelligence
Sign Up to like & getrecommendations! Published in 2019 at "Advanced Functional Materials"
DOI: 10.1002/adfm.201900778
Abstract: Diffusion describes the stochastic motion of particles and is often a key factor in determining the functionality of materials. Modeling diffusion of atoms can be very challenging for heterogeneous systems with high energy barriers. In… read more here.
Keywords: theory; density functional; diffusion; modeling diffusion ... See more keywords
A Machine‐Learning‐Based Approach for Solving Atomic Structures of Nanomaterials Combining Pair Distribution Functions with Density Functional Theory
Sign Up to like & getrecommendations! Published in 2022 at "Advanced Materials"
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
Sign Up to like & getrecommendations! Published in 2022 at "Archiv der Pharmazie"
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
Sign Up to like & getrecommendations! Published in 2017 at "ChemCatChem"
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
Sign Up to like & getrecommendations! Published in 2018 at "ChemCatChem"
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
Sign Up to like & getrecommendations! Published in 2022 at "Chemphyschem"
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
Analytical gradients for subsystem density functional theory within the slater‐function‐based amsterdam density functional program
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24670
Abstract: We present a new implementation of analytical gradients for subsystem density‐functional theory (sDFT) and frozen‐density embedding (FDE) into the Amsterdam Density Functional program (ADF). The underlying theory and necessary expressions for the implementation are derived… read more here.
Keywords: density functional; theory; gradients subsystem; subsystem density ... See more keywords
Three‐body expansion of the fragment molecular orbital method combined with density‐functional tight‐binding
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.24693
Abstract: The three‐body fragment molecular orbital (FMO3) method is formulated for density‐functional tight‐binding (DFTB). The energy, analytic gradient, and Hessian are derived in the gas phase, and the energy and analytic gradient are also derived for… read more here.
Keywords: density functional; functional tight; tight binding; molecular orbital ... See more keywords