Instanton rate constant calculations using interpolated potential energy surfaces in nonredundant, rotationally and translationally invariant coordinates
Sign Up to like & getrecommendations! Published in 2019 at "Journal of Computational Chemistry"
DOI: 10.1002/jcc.25770
Abstract: A trivial flaw in the utilization of artificial neural networks in interpolating chemical potential energy surfaces (PES) whose descriptors are Cartesian coordinates is their dependence on simple translations and rotations of the molecule under consideration.… read more here.
Keywords: potential energy; instanton rate; energy; energy surfaces ... See more keywords
Determination of the dose rate constant through Monte Carlo simulations with voxel phantoms
Sign Up to like & getrecommendations! Published in 2018 at "Medical Physics"
DOI: 10.1002/mp.13181
Abstract: PURPOSE The main goal of this study was to determine the dose rate constant of radionuclides used in Nuclear Medicine when they are biodistributed in humans. The secondary goal was to calculate the effective half-life… read more here.
Keywords: medicine; effective half; rate constant; body ... See more keywords
Flocculation kinetics and dewatering studies of quaternized cellulose derived from oil palm empty fruit bunches
Sign Up to like & getrecommendations! Published in 2019 at "Korean Journal of Chemical Engineering"
DOI: 10.1007/s11814-019-0250-x
Abstract: Flocculation kinetics and sludge dewatering of kaolin suspension as influenced by various q-EFBC flocculant dosing were studied. In this study, 62.5mg L−1 q-EFBC exhibited the highest turbidity removal efficiency of 99.53±0.08%. The adsorption rate of… read more here.
Keywords: 5mg efbc; rate; rate constant; flocculation ... See more keywords
Theoretical study on the kinetics of the CF3O + NO reaction
Sign Up to like & getrecommendations! Published in 2020 at "Computational and Theoretical Chemistry"
DOI: 10.1016/j.comptc.2020.112861
Abstract: Abstract The rate constant for the CF3O + NO reaction has been studied with the variable reaction coordinate transition-state theory and multichannel RRKM calculation based on the potential energy surface obtained by the G3B3//UB3LYP/6-311+G(3df) level of theory.… read more here.
Keywords: temperature; theoretical study; reaction; rate constant ... See more keywords
Removal of cyanotoxins by potassium permanganate: Incorporating competition from natural water constituents.
Sign Up to like & getrecommendations! Published in 2019 at "Water research"
DOI: 10.1016/j.watres.2019.02.018
Abstract: In recent years, harmful algal blooms capable of producing toxins including microcystins, cylindrospermopsin, and saxitoxin have increased in occurrence and severity. These toxins can enter drinking water treatment plants and, if not effectively removed, pose… read more here.
Keywords: water; permanganate; competition; incorporating competition ... See more keywords
Cytometry of Reaction Rate Constant: Measuring Reaction Rate Constant in Individual Cells To Facilitate Robust and Accurate Analysis of Cell-Population Heterogeneity.
Sign Up to like & getrecommendations! Published in 2019 at "Analytical chemistry"
DOI: 10.1021/acs.analchem.9b00388
Abstract: Robust and accurate analysis of cell-population heterogeneity is challenging but required in many areas of biology and medicine. In particular, it is pivotal to the development of reliable cancer biomarkers. Here, we prove that cytometry… read more here.
Keywords: heterogeneity; cell population; reaction rate; reaction ... See more keywords
Heterogeneous Rate Constant for Amorphous Silica Nanoparticle Adsorption on Phospholipid Monolayers
Sign Up to like & getrecommendations! Published in 2022 at "Langmuir"
DOI: 10.1021/acs.langmuir.1c03155
Abstract: The interaction of amorphous silica nanoparticles with phospholipid monolayers and bilayers has received a great deal of interest in recent years and is of importance for assessing potential cellular toxicity of such species, whether natural… read more here.
Keywords: interaction; rate constant; rate; phospholipid monolayers ... See more keywords
Model To Determine a Distinct Rate Constant for Carrier Multiplication from Experiments
Sign Up to like & getrecommendations! Published in 2019 at "ACS Applied Energy Materials"
DOI: 10.1021/acsaem.8b01779
Abstract: Carrier multiplication (CM) is the process in which multiple electron–hole pairs are created upon absorption of a single photon in a semiconductor. CM by an initially hot charge carrier occurs in competition with cooling by… read more here.
Keywords: rate constant; carrier multiplication; rate; distinct rate ... See more keywords
Visible Light Driven Bromide Oxidation and Ligand Substitution Photochemistry of a Ru Diimine Complex.
Sign Up to like & getrecommendations! Published in 2018 at "Journal of the American Chemical Society"
DOI: 10.1021/jacs.8b00944
Abstract: The complex [Ru(deeb)(bpz)2]2+ (RuBPZ2+, deeb = 4,4'-diethylester-2,2'-bipyridine, bpz = 2,2'-bipyrazine) forms a single ion pair with bromide, [RuBPZ2+, Br-]+, with Keq = 8400 ± 200 M-1 in acetone. The RuBPZ2+ displayed photoluminescence (PL) at room… read more here.
Keywords: rubpz2; visible light; deeb bpz; rate constant ... See more keywords
Direct rate-constant measurements and theoretical insight into the mechanism of the reactions H + hexamethyldisiloxane and H + tetramethyldisiloxane*
Sign Up to like & getrecommendations! Published in 2021 at "Molecular Physics"
DOI: 10.1080/00268976.2021.1963871
Abstract: Shock-tube experiments were conducted to determine rate-coefficient data of the H-atom abstraction reactions H + HMDSO (hexamethyldisiloxane) → H2 + HMDSO−H and H + TMDSO (tetramethyldisiloxane) → ... read more here.
Keywords: constant measurements; rate; measurements theoretical; rate constant ... See more keywords
Predicting the in vitro dissolution rate constant of mineral wool fibers from fiber composition
Sign Up to like & getrecommendations! Published in 2023 at "Inhalation Toxicology"
DOI: 10.1080/08958378.2023.2166167
Abstract: Abstract Objective We developed predictive formulae for the in vitro dissolution rate constant kdis of acid-soluble synthetic vitreous fibers (SVF), paralleling our earlier work with glass wools, which are typically more soluble at neutral pH. Developing… read more here.
Keywords: dissolution rate; rate constant; chemistry; kdis ... See more keywords