Sökning: "Computational Chemistry"

Visar resultat 6 - 10 av 46 uppsatser innehållade orden Computational Chemistry.

  1. 6. Spectroscopic model characterisation of hot exoplanet atmospheres

    Master-uppsats, Lunds universitet/Astronomi - Genomgår omorganisation; Lunds universitet/Fysiska institutionen

    Författare :Elin Sandvik; [2022]
    Nyckelord :Transit method; Transmission spectroscopy; Exoplanets; Hot Jupiter; Modelling; Physics and Astronomy;

    Sammanfattning : Hot Jupiters are gas giants under intense stellar radiation with short orbital periods of only a few days. Due to their large radii, hot temperatures, and large scale heights, hot Jupiters can be observationally characterised in detail through spectroscopy over an entire orbital phase. LÄS MER

  3. 7. Pre-training Molecular Transformers Through Reaction Prediction

    Master-uppsats, KTH/Skolan för elektroteknik och datavetenskap (EECS)

    Författare :Johan Broberg; [2022]
    Nyckelord :Neural Networks; Transformers; Transfer Learning; Molecular Property Prediction; Reaction Prediction; Cheminformatics; Neurala nätverk; Transformers; Överförd inlärning; Prediktion av molekylers egenskaper; Reaktions prediktion; Keminformatik;

    Sammanfattning : Molecular property prediction has the ability to improve many processes in molecular chemistry industry. One important application is the development of new drugs where molecular property prediction can decrease both the cost and time of finding new drugs. LÄS MER

  4. 8. INFLUENCE OF COOLING METHODS ON THE ENERGY DENSITY OF BATTERIES : Comparing different cooling methods for Lithium-ion batteries

    Uppsats för yrkesexamina på avancerad nivå, Mälardalens universitet/Akademin för ekonomi, samhälle och teknik

    Författare :Oscar Söderberg; Simon Norberg; [2022]
    Nyckelord :Lithium-ion batteries; Battery thermal management system; NCA; Cylindrical battery cell; C-rates; CFD; Energy density.;

    Sammanfattning : Due to climate change, the energy system needs to change from traditional fossil fuels to be dominated by renewable energy sources. Not only the energy system, but the increasing number of vehicles and emissions from the transport sector are a problem for climate change and that need to be solved. LÄS MER

  5. 9. Deep learning for nanofluidic scattering microscopy

    H-uppsats,

    Författare :Gustaf Sjösten; [2021-06-09]
    Nyckelord :data analysis; machine learning; deep convolutional neural networks; nanofluidic scattering spectroscopy; biomolecules; physical chemistry; dark-field microscopy;

    Sammanfattning : A novel technique for label-free, real-time characterization of single biomolecules called Nanofluidic Scatter Microscopy (NSM) has recently been developed by a the Langhammer research group at Chalmers. We have created a machine learning (ML) framework consisting of deep convolutional neural networks such as U-nets, FCNNs, and YOLO in order to characterize single biomolecules through kymographs collected through NSM, as an alternative approach to a standard data analysis method (SA). LÄS MER

  7. 10. Redesigning an application forcomputational chemists to servetheir quantum-chemical database

    Kandidat-uppsats, Uppsala universitet/Institutionen för informationsteknologi

    Författare :Dennis Granberg; [2021]
    Nyckelord :;

    Sammanfattning : Computational chemists have access to a web application called Virtual Chemistry which provides models and input data for molecular simulations. The data comes from a database called the Alexandria library, which is continuously worked on by a research group. LÄS MER