Analysis of phase trajectories for studying the operational evolution of catalytic systems
Тонкие химические технологии, 2023 Objectives. To establish details of catalytic systems operation using the kinetic method with no needs for the differentiation of primary experimental kinetic data.Methods. Analysis of the time patterns of differential selectivity and relative reactivity
A. F. Schmidt +3 more
doaj +1 more source
Modeling of the RAG Reaction Mechanism
Cell Reports, 2014 Summary: In vertebrate V(D)J recombination, it remains unclear how the RAG complex coordinates its catalytic steps with binding to two distant recombination sites.
Amjad Askary +3 more
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Reaction Mechanism Generator v3.0: Advances in Automatic Mechanism Generation
Journal of Chemical Information and Modeling, 2020 In chemical kinetics research, kinetic models containing hundreds of species and tens of thousands of elementary reactions are commonly used to understand and predict the behavior of reactive chemical systems.
Mengjie Liu +13 more
semanticscholar +1 more source
Unified connected theory of few-body reaction mechanisms in N-body scattering theory [PDF]
, 1978 A unified treatment of different reaction mechanisms in nonrelativistic N-body scattering is presented. The theory is based on connected kernel integral equations that are expected to become compact for reasonable constraints on the potentials.
Polyzou, W. N., Redish, E. F.
core +2 more sources
Towards molecular control of elementary reactions in zeolite catalysis by advanced molecular simulations mimicking operating conditions [PDF]
, 2016 Zeolites are the workhorses of today's chemical industry. For decades they have been successfully applied, however many features of zeolite catalysis are only superficially understood and in particular the kinetics and mechanism of individual reaction ...
Bailleul, Simon +2 more
core +1 more source
Insight into the role of water on the methylation of hexamethylbenzene in H‐SAPO‐34 from first principle molecular dynamics simulations [PDF]
, 2019 The methylation of hexamethylbenzene with methanol is one of the key reactions in the methanol-to-olefins hydrocarbon pool reaction cycle taking place over the industrially relevant H-SAPO-34 zeolite.
Bailleul, Simon +3 more
core +1 more source
Oxygen electrochemistry in Li‐O2 batteries probed by in situ surface‐enhanced Raman spectroscopy
SusMat, 2021 Surface‐enhanced Raman spectroscopy (SERS), as a nondestructive and ultra‐sensitive single molecular level characterization technique, is a powerful tool to deeply understand the interfacial electrochemistry reaction mechanism involved in energy ...
Jiawei Wang +5 more
doaj +1 more source
Is EC class predictable from reaction mechanism?
BMC Bioinformatics, 2012 Background We investigate the relationships between the EC (Enzyme Commission) class, the associated chemical reaction, and the reaction mechanism by building predictive models using Support Vector Machine (SVM), Random Forest (RF) and k-Nearest ...
Nath Neetika, Mitchell John BO
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Reactive self-heating model of aluminum spherical nanoparticles [PDF]
, 2012 Aluminum-oxygen reaction is important in many highly energetic, high pressure generating systems. Recent experiments with nanostructured thermites suggest that oxidation of aluminum nanoparticles occurs in a few microseconds.
Byron Bird R. +3 more
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Small, 2020 Aqueous Zn/α-MnO2 batteries have attracted immense interest owing to their high energy density, low cost, and safety, making them desirable for future large-scale energy application. Despite these merits, the comprehensive understanding of their reaction
Sung Joo Kim +8 more
semanticscholar +1 more source