Results 31 to 40 of about 286,851 (309)

An Experimental and Theoretical Investigation of 1-Butanol Pyrolysis

Frontiers in Chemistry, 2019
Bioalcohols are a promising family of biofuels. Among them, 1-butanol has a strong potential as a substitute for petrol. In this manuscript, we report on a theoretical and experimental characterization of 1-butanol thermal decomposition, a very important
Marzio Rosi, Dimitris Skouteris, Nadia Balucani, Caterina Nappi, Noelia Faginas Lago, Leonardo Pacifici, Leonardo Pacifici, Stefano Falcinelli, Domenico Stranges   +8 more
doaj   +1 more source

Kinetics of interaction between polyreactive immunoglobulins and antigen. The theory [PDF]

The Ukrainian Biochemical Journal, 2019
Dynamics of association between polyreactive immunoglobulins (PRIGs) and immobilized antigens is considered on the base of our model of PRIGs-antigen interaction, which was suggested by us earlier.
S. A. Bobrovnik, M. O. Demchenko, S. V. Komisarenko   +2 more
doaj   +1 more source

Theoretical Study of an Undisclosed Reaction Class: Direct H-Atom Abstraction from Allylic Radicals by Molecular Oxygen

Energies, 2021
The 1-methylallyl (C4H71-3) allylic radical is an important intermediate species in oxidation of linear C4 unsaturated hydrocarbons (1-butene, 2-butene, and 1,3-butadiene).
Yang Li, Jin Wu, Qian Zhao, Yingjia Zhang, Zuohua Huang   +4 more
doaj   +1 more source

Structure-Based Reaction Descriptors for Predicting Rate Constants by Machine Learning: Application to Hydrogen Abstraction from Alkanes by CH3/H/O Radicals

, 2023
Accurate determination of reaction rate constants in the combustion circumstance is very challenging both experimentally and theoretically. In this work, three supervised machine learning algorithms, including XGB, FNN and XGB-FNN, are used to develop ...
Hongwei, Song, Minghui, Yang, Jinhui, Yu, Yu, Zhang   +3 more
core   +1 more source

Are rate constants constant?

The Journal of Physiology, 2006
In this issue of The Journal of Physiology, Uebachs et al. (2006) report a seemingly simple observation: the rate of recovery from inactivation of CaV3 (T-type) calcium channels depends on the length of the depolarization that produced the inactivation. Why is this heretical? A basic principle of chemical kinetics is that rate constants are constant.
openaire   +3 more sources

Thermal rate constants of the pyrolysis of n-Heptane

, 2011
Thermal rate constants of the pyrolysis of n-HeptaneRate coefficients for straight chain alkane and free radical decomposition are important in combustion process. This work reports a theoretical study of the pyrolysis of n-Heptane.
Zhang, Liang, 韩克利, Ding, Junxia, Han, Keli   +3 more
core   +1 more source

Architecture of Allosteric Structure. Rate Equations, Rate Constants, and Equilibrium Constants for Reaction of: Hb4 with O2 and (HbO2)4 with Dithionate, in the Presence of 2,3-Bisphosphoglycerate

, 2019
Three unknown quantities are all that is required to describe the O2-equilibrium binding curve for fractional saturation of human hemoglobin in red blood cells, under standard conditions: Kα, the O2-binding constant of equivalent α-chains; KC, the ...
Samantha J., Doyle, Francis, Knowles, Douglas, Magde   +2 more
core   +1 more source

Correlations between experimental and theoretical adiabatic ionization energies for organic compounds and rate constants for atmospheric reactions with hydroxyl radicals

, 2010
Adiabatic ionization energy (AIE) calculations were performed at the AM1, PM3, PM6, PDDG, HF/QZVP, and B3LYP/QZVP levels of theory on 722 atmospherically relevant organic compounds with available experimental rate constants for atmospheric reactions with
Sierra Rayne, Kaya Forest
core   +1 more source

On the kinetics of the hydrogen evolution reaction on zinc in sulfate solutions [PDF]

Journal of the Serbian Chemical Society, 2001
The kinetics and mechanism of the hydrogen evolution reaction (her) were studied on zinc in 1.0 mol dm-3 Na2SO4 at 298 K, in the pH range 4.4 – 10.
M. VOJNOVIC, N. KRSTAJIC, LJ. GAJIC-KRSTAJIC, T. TRISOVIC   +3 more
doaj   +3 more sources

Rate and equilibrium constants for the addition of N-heterocyclic carbenes into benzaldehydes : a remarkable 2-substituent effect

, 2015
We thank the Royal Society for a University Research Fellowship (ADS), the EPSRC (CJC and RM) grant number EP/G013268/1 and the European Research Council under the European Union's Seventh Framework Programme (FP7/2007-2013) ERC grant agreement no 279850
Collett, Christopher John, Taylor, James E., Massey, Richard S, Collett, C.J., Taylor, James Edward, Massey, R.S., Maguire, Oliver R, Smith, A.D., Collett, Christopher J., Taylor, J.E., Massey, Richard S., Smith, Andrew D., Smith, Andrewv D., O'Donoghue, Ann Marie C., O'Donoghue, A.C., O'Donoghue, AnnMarie C, Maguire, Oliver R.; id_orcid, Maguire, O.R.   +17 more
core   +1 more source