Lange, B.; Freysoldt, C.; Neugebauer, J.: Construction and performance of fully numerical optimum atomic basis sets. Physical Review B 84 (8), 085101, pp. 1 - 11 (2011)

Pfanner, G.; Freysoldt, C.; Neugebauer, J.: Ab initio study of electron paramagnetic resonance hyperfine structure of the silicon dangling bond: Role of the local environment. Physical Review B 83 (14), 144110, pp. 1 - 8 (2011)

Boeck, S.; Freysoldt, C.; Dick, A.; Ismer, L.; Neugebauer, J.: The object-oriented DFT program library S/PHI/nX. Computer Physics Communications 182 (3), pp. 543 - 554 (2011)

Lange, B.; Freysoldt, C.; Neugebauer, J.: Native and hydrogen-containing point defects in Mg₃N₂: A density functional theory study. Physical Review B 81, 224109, pp. 1 - 10 (2010)

Marquardt, O.; Boeck, S.; Freysoldt, C.; Hickel, T.; Neugebauer, J.: Plane-wave implementation of the real-space k.p formalism and continuum elasticity theory. Computer Physics Communications 181 (4), pp. 765 - 771 (2010)

Freysoldt, C.; Boeck, S.; Neugebauer, J.: Direct minimization technique for metals in density-functional theory. Physical Review B 79, 241103(R), pp. 1 - 4 (2009)

Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G.: Fully ab initio finite-size corrections for charged defect supercell calculations. Physical Review Letters 102 (1), 016402 (2009)

Lange, B.; Posner, R.; Pohl, K.; Thierfelder, C.; Grundmeier, G.; Blankenburg, S.; Schmidt, W.G.: Water adsorption on hydrogenated Si(111) surfaces. Surface Science 603 (1), pp. 60 - 64 (2008)

Koprek, A.; Cojocaru-Mirédin, O.; Würz, R.; Freysoldt, C.; Raabe, D.: Cd and impurity redistribution at the p-n junction of CIGS based solar cells resolved by atom-probe tomography. In: Photovoltaic Specialist Conference (PVSC), pp. 1 - 6 (Ed. IEEE ). Photovoltaic Specialist Conference (PVSC), 2015 IEEE 42nd , New Orleans, LA, USA, June 14, 2015 - June 19, 2015. (2015)

Freysoldt, C.; Neugebauer, J.; Van de Walle, C. G.: Electrostatic interactions between charged defects in supercells. CECAM Workshop, Lausanne, Switzerland, June 08, 2009 - June 10, 2009. Physica Status Solidi B 248 (5), pp. 1067 - 1076 (2011)

Marquardt, O.; Schulz, S.; O’Reilly, E. P.; Freysoldt, C.; Boeck, S.; Hickel, T.; Neugebauer, J.: A flexible, plane-wave-based formulation of continuum elasticity and multiband k.p models. 11th Intern. Conference on Numerical Simulation of Optoelectronic Devices, Rome, Italy, September 05, 2011 - September 08, 2011., (2011)

Freysoldt, C.: Correcting for electrostatic boundary artifacts in simulations of charged systems. Workshop „Boundary Conditions for Atomistic Simulations in Macroscopic Electrochemical Cells“, part of IPAM long term program „Bridging the Gap: Transitioning from Deterministic to Stochastic Interaction Modeling in Electrochemistry“, Los Angeles, CA, USA (2025)

Freysoldt, C.; Saxena, A.; Wang, N.; Sreekala, L.; Saikia, U.; Gault, B.; Liebscher, C.: Automated Analysis of data-rich experiments for microstructure imaging. Material Science and Engineering 2024 (MSE24), Darmstadt, Germany (2024)

Saxena, A.; Polin, N.; Kühbach, M. T.; Katnagallu, S.; Kontis, P.; Gault, B.; Freysoldt, C.: A Machine Learning based Workflows to Quantify Atom Probe Tomography Data. Workshop "Frontiers of APT Physics, Data Processing, Analysis and Reconstruction“, Arlington, VA, USA (2024)

Freysoldt, C.; Katnagallu, S.; Neugebauer, J.; Mishra, A.; Ashton, M. W.: Perspectives for machine learning applied to data-rich experiments on complex materials. Workshop on local probes of chemical bonding and atom probe tomography at RWTH Aachen, Aachen, Germany (2024)

Freysoldt, C.; Saxena, A.; Wang, N.; Sreekala, L.; Saikia, U.: Perspectives for machine learning applied to data-rich experiments on complex materials. Kolloquium Transregio 270 at Universität Duisburg-Essen, Duisburg, Germany (2024)

Freysoldt, C.; Katnagallu, S.; Bhatt, S.; Saxena, A.; Ashton, M. W.: Pushing the limits of APT and FIM by pushing theoretical approaches. APT & M 2023, Leuven, Belgium (2023)

Neugebauer, J.; Freysoldt, C.; Todorova, M.; Van de Walle, C. G.: Charged defects in semiconductors and beyond. 32nd International Conference on Defects in Semiconductors, Rehoboth Beach, DE, USA (2023)

Freysoldt, C.; Saxena, A.; Wang, N.; Sreekala, L.: Perspectives for machine learning applied to data-rich experiments on complex materials. Materials Chain International Conference, Bochum, Germany (2023)

Ferraz Morgado, F.; Bhatt, S.; Stephenson, L.; Mouton, I.; Neugebauer, J.; Raabe, D.; Freysoldt, C.; Gault, B.; Katnagallu, S.: Experiment and Simulation Advances for atomic scale characterization using analytical field ion microscopy. Microscopy & Microanalysis 2023 (M&M 2023), Minneapolis, MN, USA (2023)