A5030197216- Organic Chemistry Cycloaddition Reactions
- Chemical Reaction Mechanisms
- Analytical Chemistry and Chromatography
- Advanced Chemical Physics Studies
- Synthesis and Reactions of Organic Compounds
- Molecular spectroscopy and chirality
- Matrix Theory and Algorithms
- Cold Atom Physics and Bose-Einstein Condensates
- Aerospace and Aviation Technology
- Aerospace Engineering and Energy Systems
- Radioactive element chemistry and processing
- Scientific Research and Discoveries
- Astro and Planetary Science
- Nuclear physics research studies
- Nuclear reactor physics and engineering
- Gamma-ray bursts and supernovae
- Scientific Computing and Data Management
- Advanced Database Systems and Queries
- Research Data Management Practices
- Electromagnetic Scattering and Analysis
- Numerical methods for differential equations
- Quantum Chromodynamics and Particle Interactions
- Statistical Methods in Clinical Trials
- Biomedical Text Mining and Ontologies
- Spaceflight effects on biology
Imperial College London
2014-2015
Kensington Health
2014
The ten year old Houk–List model for rationalising the origin of stereoselectivity in organocatalysed intermolecular aldol addition is revisited, using a variety computational techniques that have been introduced or improved since original study.
We discuss the concept of recasting data-rich scientific journal article into two components, a narrative and separate data each which is assigned persistent digital object identifier. Doing so allows these components to exist in an environment optimized for purpose. make use poorly-known feature handle system assigning identifiers that individual file from larger set be retrieved according its name or MIME type. The objects allow facile visualization retrieval reuse facilitates other...
The desirable curation of 158,122 molecular geometries derived from the NCI set reference molecules together with associated properties computed using MOPAC semi-empirical quantum mechanical method and originally deposited in 2005 into Cambridge DSpace repository as a data collection is reported. procedures involved included annotation original new methods, updating syntax CML documents used to express ensure schema conformance adding metadata describing entries XML transformation map that...
We describe three different procedures based on metadata standards for enabling automated retrieval of scientific data from digital repositories utilising the persistent identifier dataset with optional specification attributes document such as filename or media type. The are demonstrated using JSmol molecular visualizer a component web page and Avogadro stand-alone modelling program. compare our methods standards-compliant repository those currently in operation selection existing databases...
As the complexity and size of workload landscapes continue to evolve, traditional tools that are useful for characterizing workloads have gradually become inadequate. Approaches such as scaling studies or isolated analyses a single becoming insufficient understand broad state universe. To address this problem, we follow machine learning methodology leverage large numbers experiments already exist on Intel. We advanced analysis platform stores, manages, facilitates information using two big...