Publications
- Formation of dimethyldichlorosilane (M2) in the Müller-Rochow process at the molecular level
- Role of Copper in the formation of Carbon during Direct synthesis of Methylchlorosilanes
- Toward Understanding the Formation of Coke during the MCS Reaction: A Theoretical Approach
- Toward a Unified Description of Battery Data Read publication
- Reactivity of HCl at the Si(100)-c(4x2) reconstructed surface: a DFT study.
- Structure, hydration, and chloride ingress in C-S-H: Insight from DFT calculations Read publication
- Documentation on “Design and Implementation of metadata schema for syntactic and semantic interoperability”
- Comparing electrochemical perormance of transition metal silicate cathodes and chevrel phase Mo6S8 in the analogous rechargeable Mg-ion battery system Read publication
- Rietveld analysis of computed tomography and its application to methanol to olefin reactor beds Read publication
- Detailed Reaction Paths for Zeolite Dealumination and Desilication From Density Functional Calculations
Other
- Introduction to the OTEAPI-DLite framework
- Why documenting data
- Ontologies for Advanced Materials
- An Open-Innovation Platform for knowledge-based management of materials modelling workflows for industrial data
- Domain ontology for sharing data related to sustainable metallurgical and manufacturing industry
- Data sharing for cross-disciplinary green solutions
- Data documentation and storage for advanced materials development
- Kinetics of SiO oxidation and implications for circumstellar dust formation
- Ontology-driven semantic interoperability in practice
- Hydrogen activation through frustrated Lewis pairs: A quantum chemical perspective.
