A5051414179- Advancements in Battery Materials
- Axial and Atropisomeric Chirality Synthesis
- Click Chemistry and Applications
- Asymmetric Synthesis and Catalysis
- Alkaloids: synthesis and pharmacology
- Chemical Synthesis and Analysis
- Advanced battery technologies research
- Asymmetric Hydrogenation and Catalysis
- Toxin Mechanisms and Immunotoxins
- Cyclopropane Reaction Mechanisms
- Synthesis and Biological Evaluation
- Radical Photochemical Reactions
- Machine Learning in Materials Science
- Cytomegalovirus and herpesvirus research
- Phosphorus compounds and reactions
- Estrogen and related hormone effects
- Crystallography and molecular interactions
- Synthesis of Indole Derivatives
- CO2 Reduction Techniques and Catalysts
- Crystallization and Solubility Studies
- Inorganic Fluorides and Related Compounds
- Synthesis and Reactivity of Sulfur-Containing Compounds
- Synthesis and Biological Activity
- Electrocatalysts for Energy Conversion
- Advanced Battery Materials and Technologies
Technical University of Denmark
2020-2024
McMaster University
2013-2021
Dual and triple atom catalysts (DACs TACs) are an emerging field of heterogeneous catalysis research. They share properties with single (SACs), such as maximizing dispersion metals the ability to circumvent traditional scaling relations that limit extended surfaces. DACs TACs additionally provide adjacent sites necessary for certain reaction mechanisms add tunability electronic structure binding energies. are, however, inherently difficult selectively synthesize characterize....
The development of automated computational tools is required to accelerate the discovery novel battery materials. In this work, we design and implement a workflow, in framework Density Functional Theory, which autonomously identifies materials be used as intercalation electrodes batteries, based on descriptors like adsorption energies diffusion barriers. A substantial acceleration for calculations kinetic properties obtained due recent implementation Nudged Elastic Bands (NEB) method, takes...
Abstract An asymmetric synthesis of tetra‐substituted cyclobutanes involving an organocatalytic, stepwise [2+2]‐cycloaddition is described. The secondary‐amine‐catalyzed method allows for the hetero‐dimerization two different cinnamic‐acid‐derived sub‐units, opening a novel one‐step assembly to densely functionalized, head‐to‐tail coupled dimeric in high enantiomeric excess. A series selective synthetic interconversions these sensitive cycloadducts also
Abstract An asymmetric total synthesis of the natural product (+)‐trans‐dihydronarciclasine has been achieved from α‐azidoacetone and cinnamaldehyde precursors via a stepwise [3+3]‐organocatalytic cascade. The anti‐Zika virus activity this compound is also reported for first time.
Abstract Two reactants, both derived from cinnamic acids, are subjected to the optimized conditions produce highly substituted head‐to‐tail coupled dimeric cyclobutane structures such as (III) bearing an aldehyde function.
Abstract Invited for this month's cover picture is the Section Atomic Scale Materials Modelling led by Prof. Tejs Vegge at Department of Energy Conversion and Storage, Technical University Denmark. The illustrates an autonomous workflow, implemented in framework Density Functional Theory, designed to automatically calculate crucial properties battery intercalation electrodes, including thermodynamic mechanical stability, open circuit voltages (OCV), as well kinetic barriers ionic transport....