Results 11 to 20 of about 1,158,124 (312)
Modeling and simulating chemical reactions [PDF]
SIAM Review, 2008 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 ...
Higham, Desmond J., Higham, D.J.
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Modelling the Chemical Evolution [PDF]
Proceedings of the International Astronomical Union, 2009 AbstractAdvanced observational facilities allow to trace back the chemical evolution of the Universe, on the one hand, from local objects of different ages and, secondly, by direct observations of redshifted objects. The chemical enrichment serves as one of the cornerstones of cosmological evolution.
Recchi, Simone, Hensler, Gerhard
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Deep Generative Models Enable Navigation in Sparsely Populated Chemical Space
, 2021 Deep generative models are powerful tools for the exploration of chemical space, enabling the on-demand gener- ation of molecules with desired physical, chemical, or biological properties.
R. Greg, Stacey +3 more
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PNNARMA model: an alternative to phenomenological models in chemical reactors [PDF]
, 2001 This paper is focused on the development of non-linear neural models able to provide appropriate predictions when acting as process simulators. Parallel identification models can be used for this purpose.
J.M. Zaldı́var +5 more
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The Synthesizability of Molecules Proposed by Generative Models
, 2021 © 2020 American Chemical Society. All rights reserved. The discovery of functional molecules is an expensive and time-consuming process, exemplified by the rising costs of small molecule therapeutic discovery.
Coley, Connor W. +2 more
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Chemical element transport in stellar evolution models [PDF]
Royal Society Open Science, 2017 Stellar evolution computations provide the foundation of several methods applied to study the evolutionary properties of stars and stellar populations, both Galactic and extragalactic.
Maurizio Salaris, Santi Cassisi
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Química Nova, 2008 A diagnostic instrument was developed to evaluate the basic chemistry concepts held by freshmen students of the three Chemistry undergraduate courses offered by the University of São Paulo.
Carmen Fernandez +3 more
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Modification of N-terminal α-amine of proteins via biomimetic ortho-quinone-mediated oxidation
Nature Communications, 2021 Methods for selective modification of the N-terminus of proteins are of high interest, but mostly require specific amino acid residues. Here, the authors report a selective and fast method for N-terminal modification of proteins based on quinone-mediated
Siyao Wang +8 more
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Generative Models for Chemical Structures
Journal of Chemical Information and Modeling, 2010 We apply recently developed techniques for pattern recognition to construct a generative model for chemical structure. This approach can be viewed as ligand-based de novo design. We construct a statistical model describing the structural variations present in a set of molecules which may be sampled to generate new structurally similar examples.
David White +3 more
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, 2022 Predictive chemical kinetic models often consider hundreds to thousands of intermediate chemical species. An even greater number of species, that might not participate in the model directly, are required to generate pressure-dependent reaction networks ...
Sharon, Haba +2 more
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