Sökning: "computational chemistry"
Visar resultat 1 - 5 av 46 uppsatser innehållade orden computational chemistry.
1. Designing Effective Derivative Line Filters: Utilizing convolution to extract extra information
Master-uppsats, KTH/Matematik (Avd.)Sammanfattning : 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. LÄS MER
2. Computational study of the photophysical properties of two related photosensitizer proteins
Master-uppsats, KTH/KemiSammanfattning : 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. LÄS MER
3. Computational modelling of photosynthetic excitons coupled to a microcavity
Master-uppsats, Lunds universitet/Fysiska institutionen; Lunds universitet/Beräkningsbiologi och biologisk fysik - Genomgår omorganisation; Lunds universitet/Institutionen för astronomi och teoretisk fysik - Genomgår omorganisationSammanfattning : 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). LÄS MER
4. Aromatic Ring Flips and Local Volume Fluctuations in BPTI
Master-uppsats, Lunds universitet/Biofysikalisk kemiSammanfattning : Aromatic ring flips are a classic example of a dynamic process in proteins. Discovered decades ago, methodological limitations hindered progress at the time. Ring flips have gained new interest and experimentalists can measure the flip rate and thermodynamic quantities associated with it. LÄS MER
5. Computational Prediction Of Efficiency Parameters In Organic Solar Cells : From Polymer Donors And Non Fullerene Acceptors
Kandidat-uppsats, Karlstads universitet/Institutionen för ingenjörs- och kemivetenskaper (from 2013)Sammanfattning : 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. LÄS MER