Search Results - Open Polar - "Quantum Mechanics"

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Determining the Reaction Mechanism of Hydrolysis of p-Nitrophenyl Butyrate Performed by a Cold-Adapted Lipase, BplA : Finding the Rate-Limiting Step

by Svalberg, Linn
Published 2021
“..., molecular dynamic (MD) simulations using NAMD, and quantum mechanics combined with molecular mechanics (QM...”

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Bachelor Thesis
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2

Studium elektronových přeskoků v systému heterocyklických molekul metodami kvantové mechaniky. Simulace absorpčních a emisních spekter.

by Tichý, Ondřej
Published 2020

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Bachelor Thesis
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3

In Silico prediction of antibacterial activity of sesquiterpene lactones using density-functional theory and quantitative structure-activity relationship methods

by Puga Montesdeoca, Fabián Aníbal
Published 2020
“.... The quantum mechanically computed values were them combined using Quantitative Structure-Activity Relationship...”

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Bachelor Thesis
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4

Studium elektronových přeskoků v systému heterocyklických molekul metodami kvantové mechaniky. Simulace absorpčních a emisních spekter.

by Tichý, Ondřej
Published 2020

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Bachelor Thesis