Results 41 to 50 of about 1,566,044 (372)
Are the program packages for molecular structure calculations really black boxes? [PDF]
Journal of the Serbian Chemical Society, 2007 In this communication it is shown that the widely held opinion that compact program packages for quantum-mechanical calculations of molecular structure can safely be used as black boxes is completely wrong.
Mraković Ana +4 more
doaj +3 more sources
Signatures of classical bifurcations in the quantum scattering resonances of dissociating molecules [PDF]
Theoretical Chemistry Accounts 133 (2014) 1519, 2014 A study is reported of the quantum scattering resonances of dissociating molecules using a semiclassical approach based on periodic-orbit theory. The dynamics takes place on a potential energy surface with an energy barrier separating two channels of dissociation.
arxiv +1 more source
Química Nova, 2013 This paper reports the use of alternative materials for teaching experimental chemistry. In this context, nimesulide and propranolol tablets were used to teach chemical concepts about acid-base reactions according to Brönsted-Lowry protonic Theory ...
Arlan de Assis Gonsalves +3 more
doaj +1 more source
Stress-driven oxidation chemistry of wet silicon surfaces [PDF]
Journal of Physical Chemistry C 112, 12077-12080 (2008), 2009 The formation of a hydroxylated native oxide layer on Si(001) under wet conditions is studied by means of first principles molecular dynamics simulations. Water molecules are found to adsorb and dissociate on the oxidised surface leading to rupture of Si-O bonds and producing reactive sites for attack by dissolved dioxygen or hydrogen peroxide ...
arxiv +1 more source
Computational study on SiH4 dissociation channels and H abstraction reactions [PDF]
, 2016 The primary dissociation channels of SiH4 were investigated using computational chemistry. The results showed properties very similar to those of CH4. The main dissociation product was SiH2 and the second dissociation product was SiH3.
71530 +7 more
core +1 more source
A pain-causing and paralytic ant venom glycopeptide
iScience, 2021 Summary: Ants (Hymenoptera: Formicidae) are familiar inhabitants of most terrestrial environments. Although we are aware of the ability of many species to sting, knowledge of ant venom chemistry remains limited.
Samuel D. Robinson +14 more
doaj
Redox driven B12-ligand switch drives CarH photoresponse
Nature Communications, 2023 CarH is a coenzyme B12-dependent photoreceptor involved in regulating carotenoid biosynthesis. How light-triggered cleavage of the B12 Co-C bond culminates in CarH tetramer dissociation to initiate transcription remains unclear. Here, a series of crystal
Harshwardhan Poddar +15 more
doaj +1 more source
The Role of High Energy Photoelectrons on the Dissociation of Molecular Nitrogen in Earth's Ionosphere [PDF]
arXiv, 2022 Soft x-ray radiation from the sun is responsible for the production of high energy photoelectrons in the D and E regions of the ionosphere, where they deposit most of their ionization energy. The photoelectrons created by this process are the main drivers for dissociation of Nitrogen molecule ($N_2$) below 200 km.
arxiv
Understanding and Controlling Water Stability of MOF-74 [PDF]
Journal of Materials Chemistry A, 2016, 4, 5176 - 5183, 2016 Metal organic framework (MOF) materials in general, and MOF-74 in particular, have promising properties for many technologically important processes. However, their instability under humid conditions severely restricts practical use. We show that this instability and the accompanying reduction of the CO$_2$ uptake capacity of MOF-74 under humid ...
arxiv +1 more source
Convection and chemistry effects in CVD: A 3-D analysis for silicon deposition [PDF]
, 1989 The computational fluid dynamics code FLUENT has been adopted to simulate the entire rectangular-channel-like (3-D) geometry of an experimental CVD reactor designed for Si deposition.
Chait, A. +3 more
core +3 more sources