Essays about: "computational chemistry thesis"

Showing result 1 - 5 of 25 essays containing the words computational chemistry thesis.

  1. 1. Designing Effective Derivative Line Filters: Utilizing convolution to extract extra information

    University essay from KTH/Matematik (Avd.)

    Author : Gustaf Lorentzon; [2023]
    Keywords : Computational Fluid Dynamics; Convolution Filters; Convolution Kernels; Derivatives; Extracting Extra Accuracy; Filtration; Post-processing; Smoothness-Increasing Accuracy-Conserving; Signal-processing; Visualization; Vorticity; Beräkningsbaserad Strömningsdynamik; Faltningsfilter; Faltningskärnor; Derivator; Extrahering av Extra Noggrannhet; Filtrering; Efterbehandling; Kontinuitetsökande; Noggrannhetsbevarande; Signalbehandling; Visualisering; Vorticitet;

    Abstract : The ability to generate accurate approximations of derivatives holds significant importance in numerous scientific fields, including chemistry, economics and fluid mechanics. This thesis is centred around extracting hidden information in data using Smoothness-Increasing Accuracy-Conserving (SIAC) filters. READ MORE

  3. 2. Computational study of the photophysical properties of two related photosensitizer proteins

    University essay from KTH/Kemi

    Author : Benjamin Fégeant; [2023]
    Keywords : Photosensitizer proteins; QM MM; photophysics; molecular dynamics; computational protocol for protein preparation; Fotosensibiliserande proteiner; QM MM; fotofysik; molekylär dynamik; beräkningsprotokoll för förberedelser av proteiner;

    Abstract : Den ökande koldioxidhalten i atmosfären har lett till ett ökat intresse för användning av solljus, ett exempel är inom kemi. Att använda ljus i kemi kan leda till nya och intressanta kemiska reaktioner och kan tillämpas i användningsområden som exempelvis fotokatalys och fotovoltaik. READ MORE

  4. 3. Computational modelling of photosynthetic excitons coupled to a microcavity

    University essay from Lunds universitet/Fysiska institutionen; Lunds universitet/Beräkningsbiologi och biologisk fysik - Genomgår omorganisation; Lunds universitet/Institutionen för astronomi och teoretisk fysik - Genomgår omorganisation

    Author : Ilmari Turunen; [2022]
    Keywords : Cavity QED; LH2; Chlorophyll; Exciton; Polariton; Transition dipole moment; Absorbance; Physics and Astronomy; Chemistry; Biology and Life Sciences;

    Abstract : Cavity quantum electrodynamics (QED) is a theory that is used for describing the interaction between matter and cavity modes. Not until relatively recently, cavity QED has been extended to the study of photosynthetic light-harvesting complexes (LHCs). READ MORE

  5. 4. Computational Prediction Of Efficiency Parameters In Organic Solar Cells : From Polymer Donors And Non Fullerene Acceptors

    University essay from Karlstads universitet/Institutionen för ingenjörs- och kemivetenskaper (from 2013)

    Author : Martin Karlsson; [2022]
    Keywords : Organic solar cells; computational chemistry; DFT.;

    Abstract : The field of organic solar cells is getting more and more attention as the need forrenewable energy sources rises. When developing new materials for organic solar cellssynthesizing the new materials, is a time consuming and costly process. READ MORE

  6. 5. Pre-training Molecular Transformers Through Reaction Prediction

    University essay from KTH/Skolan för elektroteknik och datavetenskap (EECS)

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

    Abstract : 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. READ MORE