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  • About
  • The Global ETD Search service is a free service for researchers to find electronic theses and dissertations. This service is provided by the Networked Digital Library of Theses and Dissertations.
    Our metadata is collected from universities around the world. If you manage a university/consortium/country archive and want to be added, details can be found on the NDLTD website.
1

Analytical Energy Gradients of Solvated Molecules / Analytiska Energigradienter av Lösta Molekyler

Vitols, Erik January 2024 (has links)
Optimisation of molecular structures in solvation is important in many fields, such as drugdesign. In order to optimise geometries, one needs nuclear energy gradients. To optimisestructures efficiently, analytical gradients are required. In this work, the analytical nucleargradients within the Conductor-like Screening Model (COSMO) for modelling solvation arederived and implemented in the quantum chemistry software VeloxChem. By validation withnumerical gradients of varying accuracy, agreement with the implemented analytical gradientwas found, demonstrating internally consistent analytical expressions. / Optimering av molekylära strukturer i lösning är viktigt inom många områden, såsomläkemedelsdesign. För att optimera geometrier behöver man energigradienter med avseendepå atomkärnorna, och för att optimera strukturer effektivt krävs analytiska gradienter. Idetta arbete härleds och implementeras de analytiska gradienterna inom COSMO-ramverketför lösning av molekyler i kvantkemimjukvaran VeloxChem. Genom jämförelser med numeriskagradienter av varierande noggrannhet fanns en överensstämmelse gentemot den implementer-ade analytiska gradienten, vilket visar på inbördes konsekventa analytiska uttryck.

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