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Modeling and simulating chemical reactions [PDF]
SIAM Review, 2007 Many students are familiar with the idea of modeling chemical reactions in terms of ordinary differential equations. However, these deterministic reaction rate equations are really a certain large-scale limit of a sequence of finer-scale probabilistic ...
Desmond J. Higham, Martínez-Urreaga J.
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Modelling Chemical Reasoning to Predict and Invent Reactions [PDF]
Chemistry – A European Journal, 2017 AbstractThe ability to reason beyond established knowledge allows organic chemists to solve synthetic problems and invent novel transformations. Herein, we propose a model that mimics chemical reasoning, and formalises reaction prediction as finding missing links in a knowledge graph.
Marwin H. S. Segler +2 more
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A Comparison of Bimolecular Reaction Models for Stochastic Reaction Diffusion Systems [PDF]
Bulletin of Mathematical Biology, 2013 Stochastic reaction-diffusion models have become an important tool in studying how both noise in the chemical reaction process and the spatial movement of molecules influences the behavior of biological systems. There are two primary spatially-continuous
Agbanusi, Ikemefuna C. +1 more
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Nets with Mana: A Framework for Chemical Reaction Modelling [PDF]
, 2021 We use categorical methods to define a new flavor of Petri nets where transitions can only fire a limited number of times, specified by a quantity that we call mana. We do so with chemistry in mind, looking at ways of modelling the behavior of chemical reactions that depend on enzymes to work.
Fabrizio Genovese +2 more
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Reaction rate uncertainties and the operation of the NeNa and MgAl chains during HBB in intermediate-mass AGB stars [PDF]
, 2007 We test the effect of proton-capture reaction rate uncertainties on the abundances of the Ne, Na, Mg and Al isotopes processed by the NeNa and MgAl chains during hot bottom burning (HBB) in asymptotic giant branch (AGB) stars of intermediate mass between
Iliadis, C. +4 more
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Modelling of chemical reactions in plasma
IOP Conference Series: Materials Science and Engineering, 2017 The paper is devoted to theoretical investigation of interaction of pulsed high current electron beam with gas substance. As a result of the interaction the formation of chemical active plasma can be observed. One of the key parameter for theoretical analyze of the process is the electron distribution function.
Aktaev, Nurken Erbolatovich +2 more
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An infrared measurement of chemical desorption from interstellar ice analogues [PDF]
, 2018 In molecular clouds at temperatures as low as 10 K, all species except hydrogen and helium should be locked in the heterogeneous ice on dust grain surfaces. Nevertheless, astronomical observations have detected over 150 different species in the gas phase
Kouchi, A. +4 more
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Sensitivity analyses of dense cloud chemical models [PDF]
, 2010 Because of new telescopes that will dramatically improve our knowledge of the interstellar medium, chemical models will have to be used to simulate the chemistry of many regions with diverse properties.
Bergin +35 more
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Generic Strategies for Chemical Space Exploration [PDF]
, 2014 Computational approaches to exploring "chemical universes", i.e., very large sets, potentially infinite sets of compounds that can be constructed by a prescribed collection of reaction mechanisms, in practice suffer from a combinatorial explosion.
Andersen, Jakob L. +3 more
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Model Reduction Tools For Phenomenological Modeling of Input-Controlled Biological Circuits [PDF]
, 2020 We present a Python-based software package to automatically obtain phenomenological models of input-controlled synthetic biological circuits that guide the design using chemical reaction-level descriptive models.
Murray, Richard M., Pandey, Ayush
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