Modeling of heterogeneous catalysts based on silica and zeolites by the hybrid quantum chemical embedded cluster method
Sign Up to like & getrecommendations! Published in 2017 at "Russian Chemical Bulletin"
DOI: 10.1007/s11172-017-1808-6
Abstract: The review is dedicated to the elaboration and application of hybrid quantum mechani-cal/molecular mechanical methods for heterogeneous catalytic systems, including single atoms and clusters of transition metals immobilized on covalent oxide supports. The following issues… read more here.
Keywords: hybrid quantum; heterogeneous catalysts; method; modeling heterogeneous ... See more keywords
Bridging the Gap: A Systematic Benchmarking of Uplift Modeling and Heterogeneous Treatment Effects Methods
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DOI: 10.1177/10949968221111083
Abstract: Choosing the correct method to predict the incremental effect of a treatment on customer response is critical to optimize targeting policies in many important applications such as churn management and patient care. Two research streams,… read more here.
Keywords: heterogeneous treatment; treatment effects; modeling heterogeneous; uplift modeling ... See more keywords
BacArena: Individual-based metabolic modeling of heterogeneous microbes in complex communities
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DOI: 10.1371/journal.pcbi.1005544
Abstract: Recent advances focusing on the metabolic interactions within and between cellular populations have emphasized the importance of microbial communities for human health. Constraint-based modeling, with flux balance analysis in particular, has been established as a… read more here.
Keywords: metabolic modeling; bacarena individual; modeling heterogeneous; based metabolic ... See more keywords
First-Principles Modeling in Heterogeneous Electrocatalysis
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DOI: 10.3390/catal8100424
Abstract: The last decade has witnessed tremendous progress in the development of computer simulation based on quantum mechanical description of the interactions between electrons and between electrons and atomic nuclei with electrode potentials taken into account–promoting… read more here.
Keywords: development; principles modeling; modeling heterogeneous; electrode ... See more keywords