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Molecular Modelling for Reactor Design
Annual Review of Chemical and Biomolecular Engineering, 2018Chemical reactor modelling based on insights and data on a molecular level has become reality over the last few years. Multiscale models describing elementary reaction steps and full microkinetic schemes, pore structures, multicomponent adsorption and diffusion inside pores, and entire reactors have been presented.
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Model Studies in Molecular Recognition
Science, 1987Recognition at the molecular level is a fundamental characteristic of biochemical systems. Recent models developed in bioorganic chemistry have revealed the importance of complementarity in size, shape, and functional groups in molecular recognition.
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A probabilistic model for molecular systems
Fundam. Informaticae, 2005Summary: We introduce a model for molecular reactions based on probabilistic rewriting rules. We give a probabilistic algorithm for rule applications as a semantics for the model, and we show how a probabilistic transition system can be derived from it.
BARBUTI, ROBERTO +4 more
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Methodology-Centered Review of Molecular Modeling, Simulation, and Prediction of SARS-CoV-2
Chemical Reviews, 2022Kaifu Gao, Rui Wang, Jiahui Chen
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Molecular modeling in drug discovery
Informatics in Medicine Unlocked, 2022Temitope Isaac Adelusi +2 more
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