| 27.9.2015 | Atóm ferlar á ísyfirborðum í sameindaskýjum | Vilhjálmur Ásgeirsson 1988- |
| 1.6.2021 | Calculation of the Quantum Mechanical Effusion Rate out of a 2D Box | Alec Sigurðarson 1999- |
| 29.5.2015 | Calculations of adsorption and diffusion of H-atom on FCC(100) and BCC(100) transition metal surfaces | Faraj, Avan Anwar, 1970- |
| 9.6.2016 | Calculations of carbon dioxide electroreduction to hydrocarbons and alcohols | Hussain, Javed, 1983- |
| 31.5.2017 | A deterministic method for finding first order saddle points starting from a minimum | Katrín Blöndal 1994- |
| 17.4.2015 | DFT study on the formation of HCO on ice and hydrogen atom diffusion on metals | Gabríel Daði Gunnarsson 1983- |
| 21.5.2024 | DNA Breathing Dynamics: Stochastic Modelling and Applications of Large Deviation Theory | Dagrún Kristín Valsdóttir Tveiten 2001- |
| 23.2.2018 | Dynamical Corrections to the Transition State Theory for Magnetic Systems | Olga Ástríður Guðnadóttir 1992- |
| 7.7.2014 | Implementation and reassessment of the Perdew-Zunger self-interaction correction | Klüpfel, Simon, 1983- |
| 27.5.2022 | Implementation of a Time Reversible Integrator for Calculations of Rates of Transitions in Magnetic Systems | Þorsteinn Freygarðsson 1999- |
| 20.5.2010 | Implementation of harmonic quantum transition state theory for multidimensional systems | Dóróthea Margrét Einarsdóttir 1985- |
| 25.8.2014 | The influence of cavity photons on the transient transport of correlated electrons through a quantum ring with magnetic field and spin-orbit interaction | Arnold, Thorsten Ludwig, 1982- |
| 31.5.2017 | Minimum energy path calculations with Gaussian process regression | Freyja Björk Dagbjartsdóttir 1995- |
| 28.9.2022 | Quantum chemical calculations of redox properties of transition metal complexes | Heiðar Már Aðalsteinsson 1987- |
| 21.12.2011 | Reikningar á víxlverkun sameinda við jaðra og þrep á yfirborði platínu | Sigríður Guðmundsdóttir 1981- |
| 22.2.2010 | The Effect of Hydrogen on the Magnetic Properties of Supported Nano Scale Clusters | Bessarab, Pavel, 1985- |
| 9.3.2011 | Theoretical calculations of electrochemical systems | Jón Bergmann Maronsson 1981- |
| 12.6.2009 | Theoretical Studies of Aluminum Based Nano Scale Materials for Hydrogen Storage | Jón Steinar Garðarsson Mýrdal 1984- |
| 1.6.2023 | Variational Density Functional Calculations of Rydberg Excited States with and without Self-Interaction Correction | Alec Elías Sigurðarson 1999- |
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