Theses

2019

Structure and chemical ordering in metallic nanoparticles from atomic scale modeling Permalink

M. Rahm, Licentiate Thesis (2019)

Ordering and segregation in the PdAuCu system: Bulk vs. surface Permalink

P. Tanner, Master′s Thesis (2019)

Modeling colloidal nanoparticles: From growth to deposition Permalink

J. Löfgren, Doctoral Thesis (2019)

Chemical Ordering in Zeolites: A computational study of the aluminium distribution in SSZ-13 Permalink

M. Fant, Master′s Thesis (2019)

2018

Thermal transport in van der Waals Solids and Inorganic Clathrates from first-principles calculations Permalink

D. Lindroth, Doctoral Thesis (2018)

Atomic scale modeling of ordering phenomena in inorganic clathrates Permalink

M. Ångqvist, Licentiate Thesis (2018)

An efficient approach for extracting anharmonic force constants from atomistic simulations Permalink

F. Eriksson, Master′s Thesis (2018)

2017

First principles study of tungsten-based alloys: From defect thermodynamics to phase diagrams Permalink

L. Gharaee, Doctoral Thesis (2017)

Elements of modeling nanoparticle growth: Surface thermodynamics and dispersive interactions Permalink

J. Löfgren, Licentiate Thesis (2017)

2016

Thermodynamics and Optical Response of Palladium-Gold Nanoparticles Permalink

M. Rahm, Master′s Thesis (2016)

Structural and thermodynamical properties of tungsten oxides from first-principles calculations Permalink

C. Linderälv, Master′s Thesis (2016)

Some phonons wander by mistake, into the mess where symmetry breaks: Understanding low thermal conductivity by first-principles calculations Permalink

D. Lindroth, Licentiate Thesis (2016)

2015

Defect properties in dilute tungsten alloys from first-principles calculations Permalink

L. Gharaee, Licentiate Thesis (2015)

2014

The battle between Energy and Entropy: Molecular Dynamics and Free Energies Permalink

F. Eriksson, M. Kjelltoft, O. Larsson, and M. Svensson, Bachelor′s Thesis (2014)

Chemical ordering in inorganic clathrates and its effect on materials properties Permalink

M. Ångqvist, Master′s Thesis (2014)

2013

Thermodynamics of gold nanoparticle growth: A first-principles investigation Permalink

H. Shekhar, Master′s Thesis (2013)

2012

One-shot free energy calculations for crystalline materials Permalink

T. Andersson, Master′s Thesis (2012)

Magnetic and Chemical Contributions to Interface: A Monte Carlo Simulation Study Permalink

M. Ångqvist, E. Fransson, E. Jedvik, and J. Lövgren, Bachelor′s Thesis (2012)