Computational Atomic-scale Materials Design

Projects

Projects per year 2015 2017 2018 2019 2020 2021 2022 2023 2024 2027

• 12 Active
• 34 Finished

Projects per year

Search results

• Active

  Computational investigations of non-aqueous electrosynthesis

  Høholdt, A. H. (PhD Student), Bagger, A. T. (Main Supervisor) & Jacobsen, K. W. (Supervisor)

  15/11/2024 → 14/11/2027

  Project: PhD

• First-principles calculations of electronic properties of twodimensional van der Waals heterostructures

  Pedersen, M. N. (PhD Student), Thygesen, K. S. (Main Supervisor) & Olsen, T. (Supervisor)

  15/10/2024 → 14/10/2027

  Project: PhD

• Theoretical investigations on electrochemical oxidation reactions

  Giese, P. (PhD Student), Kastlunger, G. (Main Supervisor) & Jacobsen, K. W. (Supervisor)

  01/05/2024 → 30/04/2027

  Project: PhD

• Atomistic Modeling of Electrocatalysis toward Complex Products

  Wuttke, A. (PhD Student), Bagger, A. T. (Main Supervisor) & Jacobsen, K. W. (Supervisor)

  01/02/2024 → 31/01/2027

  Project: PhD

• Effective Characterization of Nanoscale Airborne Particles

  Zhang, Y. (PhD Student), Bastos da Silva Fanta, A. (Main Supervisor), Schiøtz, J. (Supervisor) & Ånes, H. W. (Supervisor)

  01/11/2023 → 31/10/2026

  Project: PhD

• Ab-initio calculation of optical response functions and ground state correlation energies of solids from many-body perturbation theory

  Søndersted, A. H. (PhD Student), Thygesen, K. S. (Main Supervisor) & Olsen, T. (Supervisor)

  15/09/2023 → 17/06/2027

  Project: PhD

• Machine learning point defects for quantum technology

  Sharma, K. (PhD Student), Thygesen, K. S. (Main Supervisor), Jacobsen, K. W. (Supervisor) & Rinke, P. (Supervisor)

  01/03/2023 → 28/02/2026

  Project: PhD

• Automated generation of low-energy modelHamiltonians for materials science

  Svaneborg, J. K. (PhD Student), Thygesen, K. S. (Main Supervisor) & Latini, S. (Supervisor)

  01/02/2023 → 06/06/2026

  Project: PhD

• Machine learning exchange correlation functionals for density functional theory

  Hansen, T. (PhD Student), Bligaard, T. (Supervisor) & Jacobsen, K. W. (Main Supervisor)

  01/02/2023 → 31/01/2026

  Project: PhD

• Theoretical modeling of single-particle catalysts

  Hinrichsen, B. T. (PhD Student), Helveg, S. (Main Supervisor) & Bligaard, T. (Supervisor)

  01/12/2022 → 30/11/2025

  Project: PhD

• Thermodynamics of 2D Magnetism from first principles

  Rajeev Pavizhakumari, V. (PhD Student), Olsen, T. (Main Supervisor) & Christensen, N. B. (Supervisor)

  15/11/2022 → 14/11/2025

  Project: PhD

• Itinerant magnetism in 2D materials from first principles theory

  Ovesen, M. (PhD Student), Olsen, T. (Main Supervisor) & Christensen, N. B. (Supervisor)

  01/06/2022 → 31/05/2025

  Project: PhD

• Finished

  Theory of hysteresis heating in magnetic nanoparticles

  Durhuus, F. L. (PhD Student), Olsen, T. (Main Supervisor), Christensen, N. B. (Supervisor), Frandsen, C. (Main Supervisor), Beleggia, M. (Supervisor), Chantrell, R. (Examiner) & Leliaert, J. (Examiner)

  01/01/2022 → 31/12/2024

  Project: PhD

• Machine learning for atomistic materials discovery

  Lyngby, P. M. (PhD Student), Thygesen, K. S. (Main Supervisor), Jacobsen, K. W. (Supervisor), Botti, S. (Examiner) & Kermode, J. (Examiner)

  01/09/2021 → 14/01/2025

  Project: PhD

  • Interatomic Potential 100%
  • Materials Discovery 100%
  • Machine Learning 100%
  • Learning System 100%
  • Generative Models 66%

• Theoretical Catalysis and Accelerated Computational Discovery of Clean Energy Materials

  Xu, M. (PhD Student), Bligaard, T. (Main Supervisor), Kastlunger, G. (Supervisor), Hellman, A. (Examiner) & Honkala, J. K. (Examiner)

  01/03/2021 → 07/05/2024

  Project: PhD

  • Carbon Dioxide 100%
  • Catalysis 100%
  • Solvation 83%
  • Thermal Expansion 83%
  • Adsorption Energy 33%

• Global optimization of atomic structures

  Larsen, C. (PhD Student), Jacobsen, K. W. (Main Supervisor), Thygesen, K. S. (Supervisor), Andersen, M. (Examiner) & Erhart, P. (Examiner)

  01/03/2021 → 23/09/2024

  Project: PhD

  • Energy Surface 100%
  • Potential Energy 100%
  • Machine Learning 100%
  • Atomic Structure 100%
  • Potential Energy Surface 100%

• Theory of Dzyaloshinskii-Moriya interactions from first principles

  Sødequist, J. (PhD Student), Olsen, T. (Main Supervisor), Christensen, N. B. (Supervisor), Gibertini, M. (Examiner) & Lounis, S. (Examiner)

  01/03/2021 → 10/06/2024

  Project: PhD

  • 2D Material 100%
  • First-Principles 100%
  • Magnetism 100%
  • Two-Dimensional Material 100%
  • Chiral Magnetism 100%

• Coherent Interaction between a solid-state spin and a mechanical oscillator

  Olofsson, A. (PhD Student), Andersen, U. L. (Main Supervisor), Jacobsen, K. W. (Supervisor), Jensen, R. H. (Supervisor), Kara, D. (Supervisor), Roch, J.-F. (Examiner) & Stern, H. (Examiner)

  15/02/2021 → 26/11/2024

  Project: PhD

• Structure-property relationships of individual defects in ferroelectrics

  Soares de Oliveira, L. (PhD Student), Simons, H. (Main Supervisor), Olsen, T. (Supervisor), Booth, T. J. (Examiner), Hall, D. (Examiner) & Wright, J. (Examiner)

  01/02/2021 → 31/07/2024

  Project: PhD

  • Lead-free Dielectric Ceramics 100%
  • Lead-free Ceramics 25%
  • Relaxor Antiferroelectric 25%
  • Antiferroelectricity 25%
  • Lead-Free Ceramics 20%

• Machine learning assisted modelling of atomic-resolution electron microscopy

  Valencia, C. N. (PhD Student), Schiøtz, J. (Main Supervisor), Hansen, T. W. (Supervisor), Ciston, J. (Examiner) & Peterson, A. (Examiner)

  01/12/2020 → 16/02/2024

  Project: PhD

  • Transmissions 100%
  • Gold Nanoparticle 100%
  • Molybdenum Disulfide 100%
  • Titanium Dioxide 100%
  • Transmission Electron Microscopy 100%

• Computational Investigations of Furfural Valorization

  Liu, S. (PhD Student), Bligaard, T. (Main Supervisor), Kastlunger, G. (Supervisor), Hellman, A. (Examiner) & Holewinski, A. (Examiner)

  01/09/2020 → 11/01/2024

  Project: PhD

  • Furfural 100%
  • Hydrogenation 100%
  • Density 50%
  • Metal Surface 50%
  • Solvation 33%

• Computational Investigations of the Catalytic Activity of Transition Metal Nanoclusters

  Tsang, S.-C. (PhD Student), Bligaard, T. (Main Supervisor), Kastlunger, G. (Supervisor), Honkala, J. K. (Examiner) & Stephens, I. E. L. (Examiner)

  01/09/2020 → 11/01/2024

  Project: PhD

  • Comparative Analysis 100%
  • CO Reduction 100%
  • Adsorption Energetics 100%
  • Single Atom 100%
  • Energetics 100%

• Electronic and catalytic properties of two-dimensional materials and van der Waals heterostructures

  Americo, S. (PhD Student), Thygesen, K. S. (Main Supervisor), Olsen, T. (Supervisor), Batzill, M. M. (Examiner) & Foster, A. S. (Examiner)

  01/08/2020 → 11/01/2024

  Project: PhD

  • Catalyst Property 100%
  • Electronic Property 100%
  • Two-Dimensional Material 100%
  • Heterojunction 100%
  • Electronic State 28%

• Computational Design of Electrocatalysts for the Carbon dioxide Reduction Reaction

  Pedersen, P. (PhD Student), Hansen, H. A. (Main Supervisor), Bligaard, T. (Supervisor), Vegge, T. (Supervisor), Lopez, N. (Examiner) & Skulason, E. (Examiner)

  01/08/2020 → 16/11/2023

  Project: PhD

  • Carbon Dioxide Reduction 100%
  • Atomic Scale Modeling 100%
  • Electrocatalyst 100%
  • Transition Metal Dichalcogenide 100%
  • Transition Element 100%

• Accelerating catalysis simulations using surrogate machine learning models

  Vishart, A. L. (PhD Student), Jensen, J. H. (Examiner), Bligaard, T. (Main Supervisor), Chan, K. (Supervisor) & Jonsson, H. (Examiner)

  01/02/2020 → 12/05/2023

  Project: PhD

  • Catalysis 100%
  • Battery (Electrochemical Energy Engineering) 100%
  • Solar Cell 100%
  • Activation Energy 100%
  • Learning System 100%

• Theory of charged domain walls in multiferroics

  Kruse, M. (PhD Student), Ederer, C. (Examiner), Wirtz, L. (Examiner), Olsen, T. (Main Supervisor) & Simons, H. (Supervisor)

  01/01/2020 → 31/08/2023

  Project: PhD

  • Multiferroic Material 100%
  • Ferroelectric Material 100%
  • Density 60%
  • Multiferroism 33%
  • Electronic Structure of Solids 33%

• Electrochemical CO2 reduction in two-electron products

  Siig, O. W. (PhD Student), Peterson, A. A. (Examiner), Rossmeisl, J. (Examiner), Bligaard, T. (Main Supervisor) & Kastlunger, G. (Supervisor)

  01/12/2019 → 31/08/2023

  Project: PhD

  • Carbon Dioxide Reduction 100%
  • Carbon Dioxide 100%
  • Electric Field 75%
  • Field Enhancement 50%
  • Formate 50%

• High-resolution transmission electron microscopy of catalytic nanoparticle surfaces

  Lomholdt, W. B. (PhD Student), Hansen, T. W. (Main Supervisor), Schiøtz, J. (Supervisor), Willinger, M.-G. (Examiner) & Zaluzec, N. (Examiner)

  01/12/2019 → 10/06/2024

  Project: PhD

  • Transmission Electron Microscopy 100%
  • Electron Microscopy 100%
  • Dose Rate 100%
  • Signal-to-Noise Ratio 100%
  • Similarity Index 66%

• Machine Learning for Assisting Atomic-Resolution Electron Microscopy

  Leth Larsen, M. H. (PhD Student), Van Aert, S. (Examiner), Schiøtz, J. (Main Supervisor), Hansen, T. W. (Supervisor) & Pérez Omil, J. A. (Examiner)

  01/12/2019 → 31/08/2023

  Project: PhD

  • Transmissions 100%
  • Electron Microscopy 100%
  • Nanoparticle 100%
  • High-Resolution Transmission Electron Microscopy 100%
  • High Resolution 75%

• Machine Learning Quantum Mechanics for Materials Science

  Knøsgaard, N. R. (PhD Student), Armiento, R. (Examiner), Ghiringhelli, L. (Examiner), Thygesen, K. S. (Main Supervisor) & Jacobsen, K. W. (Supervisor)

  01/11/2019 → 01/03/2023

  Project: PhD

  • Matrix Element 100%
  • Density 100%
  • Energy Engineering 50%
  • Atomic Potential 40%
  • Machine Learning Method 33%

• Light-Matter Interactions from First Principles

  Svendsen, M. K. (PhD Student), Dominguez, A. I. F. (Examiner), Marques, M. (Examiner), Thygesen, K. S. (Main Supervisor) & Mork, J. (Supervisor)

  01/10/2019 → 03/02/2023

  Project: PhD

  • First-Principles 100%
  • Phonon 100%
  • Two-Dimensional Material 100%
  • 2D Material 75%
  • Electromagnetic 75%

• Computational design of quantum defects in low-dimensional semiconductors

  Bertoldo, F. F. (PhD Student), Thygesen, K. S. (Main Supervisor) & Olsen, T. (Supervisor)

  15/05/2019 → 12/09/2022

  Project: PhD

  • Two-Dimensional Material 100%
  • Point Defect 83%
  • Interstitial Defect 33%
  • Monolayers 33%
  • Doping (Additives) 16%

• ML-TEM: Machine-learning assisted atomic-resolution electron microscopy

  Schiøtz, J. (PI), Hansen, T. W. (CoPI), Lomholdt, W. B. (PhD Student), Valencia, C. N. (PhD Student) & Leth Larsen, M. H. (PhD Student)

  01/03/2019 → 28/02/2024

  Project: Research

  • Atomic-resolution Electron Microscopy 100%
  • Automated Data Analysis 100%
  • Machine Learning 100%
  • Neural Network 100%
  • Learning System 100%

• Computational screening of energy materials

  Moustafa, H. (PhD Student), Hyldgaard, P. (Examiner), Solomon, G. (Examiner), Jacobsen, K. W. (Main Supervisor) & Thygesen, K. S. (Supervisor)

  01/01/2019 → 10/07/2023

  Project: PhD

  • Chemical Property 100%
  • Absorption 50%
  • Optical Property 50%
  • Materials Structure 50%
  • Chemisorption 50%

• Magnetic excitations from first principles

  Skovhus, T. (PhD Student), Sandratskii, L. (Examiner), Brandbyge, M. (Examiner), Olsen, T. (Main Supervisor), Christensen, N. B. (Supervisor) & Blügel, S. (Examiner)

  Technical University of Denmark

  01/09/2018 → 07/03/2022

  Project: PhD

  • Local Density Approximation 100%
  • Ferromagnet 100%
  • First-Principles 100%
  • MnBi 100%
  • Functionals 66%

• Accelerating clean emergy materials discovery from second-life of data

  Mikkelsen, A. E. G. (PhD Student), Ceriotti, M. (Examiner), Michaelides, A. (Examiner), Bligaard, T. (Examiner), Vegge, T. (Main Supervisor), Castelli, I. E. (Supervisor) & Schiøtz, J. (Supervisor)

  Samfinansieret - Andet

  01/09/2018 → 30/09/2021

  Project: PhD

  • Clean Energy 100%
  • Nanotubes 100%
  • Energy Materials 100%
  • Adsorption 75%
  • Room Temperature 50%

• New Non¿Local XC Functionals and High Throughput Studies of 2D Materials

  Rasmussen, A. (PhD Student), Lischner, J. (Examiner), Marques, M. (Examiner), Thygesen, K. S. (Main Supervisor), Olsen, T. (Supervisor) & Schiøtz, J. (Examiner)

  Samfinansieret - Andet

  01/08/2018 → 10/11/2021

  Project: PhD

  • Local Density Approximation 100%
  • 2D Material 100%
  • Energy Engineering 100%
  • Electronic State 100%
  • Two-Dimensional Material 100%

• Atomic-scale computaional modeling of light-matter interactions in materials for opto-electronic applications

  Manti, S. (PhD Student), Erhart, P. (Examiner), Hannu-Pekka, K. (Examiner), Brandbyge, M. (Examiner), Thygesen, K. S. (Main Supervisor) & Hansen, O. (Supervisor)

  EU-finansieret

  15/05/2018 → 08/12/2021

  Project: PhD

  • Lattice Imperfections 100%
  • Electronic Properties 100%
  • Optical Properties 100%
  • Two Dimensional Materials 100%
  • Optical Property 100%

• Machine Learning and AB-initio Simulations for Accelerated Materials Discovery

  Bölle, F. T. (PhD Student), Hautier, G. (Examiner), Hennig, R. G. (Examiner), Hansen, H. A. (Examiner), Vegge, T. (Main Supervisor), Castelli, I. E. (Supervisor) & Thygesen, K. S. (Supervisor)

  Technical University of Denmark

  01/02/2018 → 12/04/2021

  Project: PhD

  • Nanotubes 100%
  • Battery (Electrochemical Energy Engineering) 100%
  • Nanotube 100%
  • Tasks 33%
  • Diffusion Path 33%

• Theoretical studies of materials for water splitting

  Garijo del Rio, E. (PhD Student), Jacobsen, K. W. (Main Supervisor), Thygesen, K. S. (Supervisor), Jonsson, H. (Examiner), Schiøtz, J. (Examiner) & Hammer, B. (Examiner)

  Samfinansieret - Andet

  01/08/2017 → 18/08/2021

  Project: PhD

  • Machine Learning 100%
  • Local Optimization 100%
  • Density Functional Theory 100%
  • Density 100%
  • Atomic Structure 100%

• Computational studies of two-dimension materials and heterosstructures

  Riis-Jensen, A. C. (PhD Student), Botti, S. (Examiner), Rinke, P. (Examiner), Thygesen, K. S. (Main Supervisor), Jacobsen, K. W. (Supervisor) & Bøggild, P. (Examiner)

  Technical University of Denmark

  15/07/2017 → 11/11/2020

  Project: PhD

  • Van Der Waals Heterostructures 100%
  • Two-Dimensional Materials 100%
  • Heterojunction 100%
  • Two-Dimensional Material 100%
  • Exciton 72%

• Chiral Magnetism from Mean Field Theory

  Torelli, D. (PhD Student), Christensen, N. B. (Supervisor), Olsen, T. (Main Supervisor), Jacobsen, K. W. (Supervisor), Schiøtz, J. (Examiner), Fernandez-Rossier, J. (Examiner) & Yazyev, O. (Examiner)

  Forskningsrådsfinansiering

  01/01/2017 → 17/06/2020

  Project: PhD

• Theoretical investigations of the sudden death process in metal-air batteries

  Tygesen, A. S. (PhD Student), García Lastra, J. M. (Main Supervisor), Vegge, T. (Supervisor), Chang, J. H. (Supervisor), Bligaard, T. (Examiner), Siegel, D. J. (Examiner) & Doublet, M.-L. (Examiner)

  Eksternt finansieret virksomhed

  01/01/2017 → 09/03/2020

  Project: PhD

• Ultrafast electronic and coupled electronic-nuclear dynamics of solvated metal complexes

  Jakobsen, D. B. (PhD Student), Lorenc, M. (Examiner), Penfold, T. (Examiner), Pedersen, K. S. (Examiner), Haldrup, K. (Main Supervisor), Nielsen, M. M. (Supervisor) & Thygesen, K. S. (Supervisor)

  Technical University of Denmark

  01/09/2016 → 12/05/2021

  Project: PhD

  • Structure 100%
  • Structural Dynamics 100%
  • Coordination Compound 57%
  • Excited State 46%
  • Hydrogen Bonding 28%

• Atomic-scale modelling of interfaces in electronic devices

  Jelver, L. (PhD Student), Jacobsen, K. W. (Main Supervisor), Stokbro, K. (Supervisor), Stradi, D. (Supervisor), Thygesen, K. S. (Supervisor), Brandbyge, M. (Examiner), Luisier, M. (Examiner) & Pedersen, T. G. (Examiner)

  Industrial PhD

  01/06/2016 → 14/04/2021

  Project: PhD

  • Schottky Barrier 100%
  • Transistor 100%
  • Transition Metal Dichalcogenides 60%
  • Ab Initio Calculation 40%
  • Field Effect Transistors 40%

• Atomic-scale modelling of carrier dynamics in photo-excited semi-conductors

  Haastrup, S. (PhD Student), Heine, T. (Examiner), Henning, R. G. (Examiner), Thygesen, K. S. (Main Supervisor) & Jacobsen, K. W. (Supervisor)

  Technical University of Denmark

  01/10/2015 → 01/03/2023

  Project: PhD

  • Two-Dimensional Material 100%
  • Excitons 20%
  • Structure 10%
  • Layered Material 10%
  • Crystal Structure 10%