Microkinetic modeling: a tool for rational catalyst design
AH Motagamwala, JA Dumesic - Chemical Reviews, 2020 - ACS Publications
The design of heterogeneous catalysts relies on understanding the fundamental surface
kinetics that controls catalyst performance, and microkinetic modeling is a tool that can help …
kinetics that controls catalyst performance, and microkinetic modeling is a tool that can help …
To address surface reaction network complexity using scaling relations machine learning and DFT calculations
Surface reaction networks involving hydrocarbons exhibit enormous complexity with
thousands of species and reactions for all but the very simplest of chemistries. We present a …
thousands of species and reactions for all but the very simplest of chemistries. We present a …
Extracting knowledge from data through catalysis informatics
Catalysis informatics is a distinct subfield that lies at the intersection of cheminformatics and
materials informatics but with distinctive challenges arising from the dynamic, surface …
materials informatics but with distinctive challenges arising from the dynamic, surface …
Modeling for (physical) biologists: an introduction to the rule-based approach
Abstract Models that capture the chemical kinetics of cellular regulatory networks can be
specified in terms of rules for biomolecular interactions. A rule defines a generalized …
specified in terms of rules for biomolecular interactions. A rule defines a generalized …
Model-based design of tailor-made biofuels
M Dahmen, W Marquardt - Energy & Fuels, 2016 - ACS Publications
Oxygenates derived through the selective catalytic refunctionalization of carbohydrates of
lignocellulosic biomass can be tailored to exhibit desired physicochemical fuel properties …
lignocellulosic biomass can be tailored to exhibit desired physicochemical fuel properties …
Computer-generated kinetics for coupled heterogeneous/homogeneous systems: A case study in catalytic combustion of methane on platinum
The automatic microkinetic mechanism generator for heterogeneous catalysis, RMG-Cat,
has been extensively updated. Density functional theory calculations were performed for 69 …
has been extensively updated. Density functional theory calculations were performed for 69 …
[HTML][HTML] A review of automated and data-driven approaches for pathway determination and reaction monitoring in complex chemical systems
In this work, we review the state of the art on approaches for the determination of reaction
networks and the real-time monitoring of reactions in complex chemical systems consisting …
networks and the real-time monitoring of reactions in complex chemical systems consisting …
Uncovering novel liquid organic hydrogen carriers: a systematic exploration of chemical compound space using cheminformatics and quantum chemical methods
We present a comprehensive, in silico-based discovery approach to identifying novel liquid
organic hydrogen carrier (LOHC) candidates using cheminformatics methods and quantum …
organic hydrogen carrier (LOHC) candidates using cheminformatics methods and quantum …
A computational workflow to discover novel liquid organic hydrogen carriers and their dehydrogenation routes
K Paragian, B Li, M Massino… - Molecular Systems Design …, 2020 - pubs.rsc.org
Two-way liquid organic hydrogen carriers (LOHC)–organic molecules that store hydrogen
as reversible chemical bonds–is an emerging concept for on-demand storage and …
as reversible chemical bonds–is an emerging concept for on-demand storage and …
Process systems engineering issues and applications towards reducing carbon dioxide emissions through conversion technologies
This paper reviews issues and applications for design of sustainable carbon dioxide
conversion processes, specifically through chemical conversion, and the integration of the …
conversion processes, specifically through chemical conversion, and the integration of the …