Theory and Simulation

Group Leader: Pablo Ordejón

Theses

    2024

    • Jose Maria Castillo Robles

      Advanced Corrosion Modelling: an Atomistic Approach to Describe the Corrosion Inhibition Process

    • Pol Febrer

      New techniques to simulate electrified solid-liquid interfaces better and faster

    2023

    • Jiahui Jia

      Defect and strain engineering for modulating structure and magnetism in perovskites

    • Nils Wittemeier

      First-Principles Computational Methods for Quantum Materials

    2022

    • Arsalan Akhtar

      Computational schemes for defects energetics

    2021

    • Juan Dilson

      Influencia de las vacancies de oxígeno en la estructura electrónica de manzanitas ferromagnético-metálicas

    2019

    • Ionel-Bogdan Guster

      A bird’s-eye view of charge and spin density wave from first principles calculations

    2017

    • Desanka Boskovic

      Electronic properties of organic semiconductors and low-dimensional materials

    2015

    • José A. Silva

      Theoretical study of the electronic properties of 2D materials

    2013

    • Miguel Angel Pérez Osorio

      Development and application of ab initio methods for the study of electronic excitations in molecules and extended solids: GW approximation and constrained DFT.
      Director Pablo Ordejón y Miguel Alonso Pruneda