Results 61 to 70 of about 546,805 (215)
When atomic-scale resolution is not enough: Spatial effects in in situ model catalyst studies [PDF]
, 2012 We investigate transport effects in in situ studies of defined model catalysts using a multi-scale modeling approach integrating first-principles kinetic Monte Carlo simulations into a fluid dynamical treatment.
Matera, Sebastian, Reuter, Karsten
core +2 more sources
On statistical evaluation of reverse degree based topological indices for iron telluride networks
Scientific ReportsIn the context of graph theory and chemical graph theory, this research conducts a detailed mathematical investigation of reverse topological indices as they relate to iron telluride networks, clarifying their complex interactions.
Maged Z. Youssef +5 more
doaj +1 more source
Conceptual DFT as a chemoinformatics tool for the study of the Taltobulin anticancer peptide
BMC Research Notes, 2019 Objective A well-behaved model chemistry previously validated for the study of the chemical reactivity of peptides was considered for the calculation of the molecular properties and structure of the Taltobulin anticancer peptide.
Norma Flores-Holguín +2 more
doaj +1 more source
Reaction blockading in charged-neutral excited-state chemistry at low collision energy
, 2019 We study an excited atom-polar molecular ion chemical reaction (Ca$^*$ + BaCl$^+$) at low temperature by utilizing a hybrid atom-ion trapping system. The reaction rate and product branching fractions are measured and compared to model calculations as a ...
Côté, Robin +7 more
core +1 more source
Heliyon, 2019 Two biologically important molecules specioside (SS) and verminoside (VS) have been isolated from the ethanolic extract of stem bark of Kigelia pinnata.
Monika Saini +5 more
doaj +1 more source
Structure, reactivity and electronic properties of V-doped Co clusters
, 2009 Structures, physical and chemical properties of V doped Co$_{13}$ clusters have been studied in detail using density functional theory based first-principles method.
Datta, Soumendu +3 more
core +1 more source
Understanding Electronic Structure and Chemical Reactivity: Quantum-Information Perspective
Applied Sciences, 2019 Several applications of quantum mechanics and information theory to chemical reactivity problems are presented with emphasis on equivalence of variational principles for the constrained minima of the system electronic energy and its kinetic energy ...
Roman F. Nalewajski
doaj +1 more source
Density Functional Theory Study on Chemical Reactivity of Aspirin: Substituent Effect
مجلة بغداد للعلومThere is strong evidence that thrombotic and inflammatory mechanisms play a role in COVID-19 severity. COVID-19 morality may be reduced by common drugs that block these pathways, such as Aspirin. New Aspirin derivatives were suggested by functionalizing
Halah T. Mohammed +4 more
doaj +1 more source
Molecules, 2019 Virotoxins are monocyclic peptides formed by at least five different compounds: alaviroidin, viroisin, deoxoviroisin, viroidin and deoxovirodin. These are toxic peptides singularly found in Amanita virosa mushrooms.
Norma Flores-Holguín +2 more
doaj +1 more source
Chemical reactivity from an activation strain perspective
Chemical Communications, 2021 Chemical reactions are ubiquitous in the universe, they are at the core of life, and they are essential for industrial processes. The drive for a deep understanding of how something occurs, in this case, the mechanism of a chemical reaction and the ...
P. Vermeeren +2 more
semanticscholar +1 more source