Essays about: "Molecular modeling"

Showing result 1 - 5 of 29 essays containing the words Molecular modeling.

  1. 1. Simulation of Quantum Cascade Lasers

    University essay from Lunds universitet/Fysiska institutionen; Lunds universitet/Matematisk fysik

    Author : Zakaria Mohamed; [2023]
    Keywords : Quantum Cascade Lasers; Simulations; Numerical Methods; Computational Models; Heterostructures; Physics and Astronomy;

    Abstract : This thesis aimed to contribute to the improvement of Quantum Cascade Lasers (QCLs) by focusing on the effective determination of quantum levels in these devices. The current method relies on an outdated Fortran code, which poses challenges when integrating into optimization schemes. READ MORE

  3. 2. Modelling of nanometric cutting in metals using MD simulations

    University essay from Lunds universitet/Mekanik

    Author : Damien Gautier; [2022]
    Keywords : Nanometric cutting; Molecular Dynamics; Technology and Engineering;

    Abstract : This master thesis project has been done within the Mechanics department of Lunds Tekniska Högskola (LTH). It studies the nanometric cutting process of a single crystal copper workpiece by a cubic diamond tool using Molecular Dynamics (MD) simulations on the software LAMMPS. READ MORE

  4. 3. Study of hole mobility in amorphous polyethylene via kinetic Monte Carlo methods

    University essay from KTH/Matematik (Avd.)

    Author : Hannes Aspåker; [2022]
    Keywords : ;

    Abstract : This thesis presents a study of hole mobility in amorphous polyethylene using kinetic Monte Carlo (KMC) methods together with a novel chain segmentation model developed by Unge and Nilsson, which determines hole localization sites based on torsion angles along the polymer chain. An extension to the KMC algorithm was developed which improves performance by modelinground-trips between strongly interconnected localization sites. READ MORE

  5. 4. Charge transfer states at polymer solar cell interfaces : Insights from atomic-scale modeling

    University essay from Karlstads universitet/Institutionen för ingenjörsvetenskap och fysik (from 2013)

    Author : Rickard Svensson; [2022]
    Keywords : organic solar cells; OSC; polymer; interface; charge transfer; non-fullerene acceptor; PYT; PBDB-T; DFT; TD-DFT; conformation; alkyl groups; methylation; HOMO; LUMO; FMO; NTO; UV-Vis; DOS; exciton; exciton binding energy; dipole moment; open-circuit voltage; organiska solceller; OSC; polymer; gränssnitt; laddningsöverföring; icke-fullerenacceptor; PYT; PBDB-T; DFT; TD-DFT; konformation; alkylgrupper; metylering; HOMO; LUMO; FMO; NTO; UV-Vis; DOS; exciton; excitonbindningsenergi; dipolmoment; tomgångsspänning;

    Abstract : Organic solar cells (OSCs) based on non-fullerene acceptors (NFAs) have attracted a great deal of attention in recent years due to their rapidly increasing efficiency and enormous potential. In this work, the optical and electronic properties of systems containing the very promising non-fullerene acceptor PYT have been thoroughly studied with the use of the density functional theory (DFT) and the time-dependent density functional theory (TDDFT). READ MORE

  6. 5. Comparison of Support Vector Machines and Deep Learning For QSAR with Conformal Prediction

    University essay from Uppsala universitet/Institutionen för farmaceutisk biovetenskap

    Author : Maria Deligianni; [2022]
    Keywords : support vector machines; machine learning; qsar; conformal prediction; deep learning;

    Abstract : Quantitative Structure Activity Relationship (QSAR) is a very useful computa-tional method which has facilitated great progress in drug development [1]. Thismethod can be used to predict a molecule’s activity against a certain target justby comparing its structural characteristics (i.e. READ MORE