List of publications

 Peer-reviewed publications

1. M. Raya-Moreno, A. Buccheri , N. A. Dasch, N. Farahani, I. Gonzalez Oliva , A. Gulans, S. Hong, M. Hossain, H. Kleine, M. Kuban, S. Lubeck, B. Maurer, P. Pavone, F. Peschel, D. Popova-Gorelova, L. Qiao, E. Richter, S. Rigamonti, R. Rodrigues Pela, M. Schebek, K. Sinha, D. T. Speckhard, J. Stutz, S. Tillack, D. Tumakov, J. Uzulis, M. Voiculescu, C. Vona, M. Yang, and C. Draxl
   An exciting approach to theoretical spectroscopy
   preprint (2026). DOI  arXiv
2. S. Shabih, L. Pielsticker, F. Dobener, A. Albino, T. Chang, C. Emminger, L. Ginzburg, R. Hildebrandt, M. Kühbach, R. Mozumder, T. Pincelli, M. Aeschlimann, M. Grundman, W. Hetaba, C.-A. Palma, L. Rettig, M. Scheidgen, J. A. Márquez Prieto, C. Draxl, S. Brockhauser, C. Koch, and H. B. Weber
   pynxtools: A Python framework for generating and validating NeXus files in experimental data workflows
   submitted to J. Open Source Softw. DOI  arXiv 
3. L. Qiao, R. Rodrigues Pela, and C. Draxl
   First-principles approach to ultrafast pump-probe spectroscopy in semiconductors
   preprint (2025). DOI  arXiv  data
4. Daniel T. Speckhard Author, Martin Kuban, Christoph T. Koch, Joseph F. Rudzinski, and Claudia Draxl
   Workflows in materials science
   preprint (2025). DOI  ChemRxiv
5. Y. Jin, I. Oliva Gonzalez, H. Orio, G. Miao, M. Ünzelmann, J. Cojal Gonzalez, A. Jocic, Y. Wang, X. Zhang, J. Rabe, K. Rossnagel, M. Kivala, C. Draxl, F. Reinert, and C. Palma
   Zero-energy band observation in an interfacial chalcogen-organic heterostructure
   preprint (2025). DOI  arXiv  data
6. M. Yang and C. Draxl
   Novel Approach to Structural Relaxation of Materials in Optically Excited States
   preprint. DOI  arXiv  data
7. D. Speckhard, T. Bechtel, S. Kehl, J. Godwin, and C. Draxl
   Analysis of static and dynamic batching algorithms for graph neural networks
   Trans. Mach. Learn. Res. (2026); in print.
8. K. Lion, P. Mazzolini, K. Egbo, T. Markurt, O. Bierwagen, M. Albrecht, and C. Draxl
   β-Ga₂O₃(001) surface reconstructions from first principles and experiment
   Phys. Rev. Materials (2026); in print. DOI  arXiv  data  Editors' Suggestion
9. J. Schumann, H. Nässtrom, M. Götte, L. Himanen, A. Moshantaf, M. Scheidgen, J. A. Márquez, C. Draxl, and A. Trunschke
   Towards a new era for open and FAIR data in catalysis research – A catalysis plugin for NOMAD
   Nat. Catal. (2026); in print. DOI  ChemRxiv 
10. I. Gonzalez Oliva, S. Tillack, F. Caruso, P. Pavone, and C. Draxl
    Impact of electron-phonon interaction on the electronic structure of interfaces between organic molecules and a MoS₂ monolayer
    J. Chem. Phys. 164, 074704 (2026). DOI  arXiv  data
11. B. Maurer and C. Draxl
    Low scaling BSE implementation in the exciting code
    J. Open Source Softw. 11 8866 (2026). DOI
12. J. F. Rudzinski, R. Rodrigues Pela, and C. Draxl
    FAIR data management for time-resolved theoretical spectroscopy 
    in 
    F. Caruso, M. A. Sentef, C. Attaccalite, M. Bonitz, C. Draxl, U. De Giovannini, M. Eckstein, R. Ernstorfer, M. Fechner, M. Grüning, H. Hübener, J.-P. Joost, D. M. Juraschek, C. Karrasch, D. M. Kennes, S. Latini, I.-T. Lu, O. Neufeld, E. Perfetto, L. Rettig, R. Rodrigues Pela, A. Rubio, J. F. Rudzinski, M. Ruggenthaler, D. Sangalli, M. Schüler, S. Shallcross, S. Sharma, G. Stefanucci, and P. Werner
    The 2025 Roadmap to Ultrafast Dynamics: Frontiers of Theoretical and Computational Modelling
    J. Phys. Mater. 9, 012501 (2026). DOI  arXiv
13. A. Maqsood, H. Näsström, C. Chen, L. Qiutong, J. Luo, R. Chakraborty, V. Blum, E. Unger, C. Draxl, J. A Márquez, T. J. Jacobsson
    Towards an Interoperable Perovskite Description - Or How to Keep Track of 300 Perovskite Ions
    Nat. Commun. 16, 8725 (2025). DOI
14. W. Bennecke, I. Gonzalez Oliva, J. P. Bange, P. Werner, D. Schmitt, M. Merboldt, A. M. Seiler, K. Watanabe, T. Taniguchi, D. Steil, R. T. Weitz, P. Puschnig, C. Draxl, G. S. M. Jansen, M. Reutzel, and S. Mathias
    Hybrid Frenkel-Wannier excitons facilitate ultrafast energy transfer at a 2D-organic interface
    Nat. Phys. 21, 1973 (2025). DOI  arXiv  data
15. M. Schebek, I. Gonzalez Oliva, and C. Draxl
    Efficient GW and BSE calculations of heterostructures within an all-electron framework
    Phys. Rev. B 112, 165130 (2025). DOI  arXiv  data  Editors' Suggestion
16. T. C. Rossi, L. Qiao, C. P. Dykstra, R. Rodrigues Pela, R. Gnewkow, R. F. Wallick, J. H. Burke, E. Nicholas, A. M. March, G. Doumy, D. B. Buchholz, C. Deparis, J. Zuñiga-Pérez, M. Weise, K. Ellmer, M. Fondell, C. Draxl, and R. M. van der Veen
    Ultrafast dynamic Coulomb screening of X-ray core excitons in photoexcited semiconductors
    Commun. Mater. 6, 191 (2025). DOI  arXiv  data
17. M. Albrecht, O. Bierwagen, C. Draxl, K. Tetzner, H. von Wenckstern
    Advances in gallium oxide — From fundamental materials science to device implementation
    phys. status solidi (b) 262, 2500299 (2025). DOI
18. A. Stroth, C. Draxl, and S. Rigamonti
    Cluster expansion toward nonlinear modeling and classification
    Phys. Rev. Research 7, 033091 (2025). DOI  arXiv  data  data
19. T. Bechtel, D. Speckhard, J. Godwin, and C. Draxl
    Band-gap regression with architecture-optimized message-passing neural networks
    Chem. Mater. 37, 1358 (2025). DOI  arXiv
20. Y. Zhang,  Z.-K. Han, B. Zhu, X. Hu, M. Troppenz, S. Rigamonti, H. Li, C. Draxl, M. V. Ganduglia-Pirovano,  and Yi Gao
    Decoupling many-body interactions in the CeO2(111) oxygen vacancy structure with statistical learning and cluster expansion
    Nanoscale 17, 4531 (2025). DOI
21. M. Schebek, P. Pavone, C. Draxl, and F. Caruso
    Phonon-mediated renormalization of exciton energies and absorption spectra in polar semiconductors
    J. Phys.: Condens. Matter 8, 025006 (2025). DOI  arXiv  data
22. M. Azizi, F. A. Delesma, M. Giantomassi, D. Zavickis, M. Kuisma, K. Thyghesen, D. Golze, A. Buccheri, M.-Y. Zhang,  P. Rinke, C. Draxl, A. Gulans, and X. Gonze
    Precision benchmarks for solids: G₀W₀ calculations with different basis sets
    Comput. Mater. Sci. 250, 113655 (2025). DOI  arXiv  data
23. T. Denell, L. Himanen, M. Scheidgen, and C. Draxl
    Automated identification of bulk structures, two-dimensional materials, and interfaces using symmetry-based clustering
    npj Comput. Mater. 11, 25 (2025). DOI  data  data
24. R. V. Albornoz, D. Antypov, G. Blanke, I. Borges, A. M. Bran, J. Cheung, C. M. Collins, N. David, G. M. Day, V. L. Deringer, C. Draxl, A. Eardley-Brunt, M. L. Evans, I. Fairlamb, K. Fieseler, B. A. Franklin, J. George, J. Grundy, J. Johal, A. V. Kalikadien, V. Kapil, L. Kotopanov, V. Kumar, C. Kuttner, M. Lederbauer, A. C. Ojeda-Porras, J. Pang, M. Parkes, M. Pemberton, B. Ruscic, M. R. Ryder, K. Sakaushi, G. Saleh, B. M. Savoie, P. Schwaller, B. Bjerkem Skjelstad, W. Sun, T. Taniguchi, C. R. Taylor, S. Torrisi, S. Vishnoi, A. Walsh, and R. Wu
    Discovering trends in big data: general discussion
    Faraday Discuss. 256, 520 (2025). DOI
25. A. Aspuru-Guzik, T. Bechtel, V. Bernales, P. C. Biggin, F. Bigi, I. Borges, K. R. Briling, J. Cheung, C. M. Collins, K. K. Darmawan, N. David, G. M. Day, V. L. Deringer, C. Draxl, M. Dyer, A. Eardley-Brunt, R. Evans, I. Fairlamb, B. A. Franklin, J. George, M. Goulding, J. Grundy, R. Hafizi, M. Hakkennes, N. Hickey, G. James, V. Juraskova, A. V. Kalikadien, V. Kapil, H. J. Kulik, V. Kumar, C. Kuttner, M. Lederbauer, Y. Lou, E. Mante, L. Marsh, J. Martin, C. Middleton, T. Nematiaram, C. W. P. Pare, B. Pasca, C. J. Pickard, B. Ruscic, M. R. Ryder, B. M. Savoie, W. Sun, F. T. Szczypiński, T.Taniguchi, S. Torrisi, S. Vishnoi, A. Walsh and S. Wang
    Discovering chemical structure: general discussion
    Faraday Discuss. 256, 177 (2025). DOI
26. D. Speckhard, T. Bechtel, L. M. Ghiringhelli, M. Kuban, S. Rigamonti, and C. Draxl
    How big is Big Data?
    Faraday Discuss. 256, 483 (2025). DOI  arXiv
27. D. Speckhard, C. Carbogno, S. Lubeck, L. Ghiringhelli, M. Scheffler, and C. Draxl
    Extrapolation to complete basis-set limit in density-functional theory by quantile random-forest models
    Phys. Rev. Materials 9, 013801 (2025). DOI  arXiv
28. S. Monga, M. Jain, S. Bhattacharya, and C. Draxl
    Theoretical insights into inorganic antiperovskite nitrides (X₃NA; X = Mg, Ca, Sr, Ba; A = As, Sb): An emerging class of materials for photovoltaics
    Phys. Rev. Materials 8, 105403 (2024). DOI  arXiv  data
29. M. Kuban, S. Rigamonti, and C. Draxl
    MADAS - A Python framework for assessing similarity in materials-science data
    Digit. Discov. 3, 2448 (2024). DOI  arXiV
30. Matthew L. Evans et al.
    Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
    Digit. Discov. 3, 1509 (2024). DOI  arXiv
31. S. Rigamonti, M. Troppenz, M. Kuban, A. Hübner, and C. Draxl
    CELL: a Python package for cluster expansion with a focus on complex alloys
    npj Comput. Mater. 10, 195 (2024). DOI  arXiv  data  data  Psi-k highlight
32. R. Rodrigues Pela and C. Draxl
    Speeding up all-electron real-time TDDFT demonstrated by the exciting package
    Comp. Phys. Commun. 304, 109292 (2024). DOI  arXiv  data
33. L. Gierster, O. Turkina, J.-C. Deinert, S. Vempati, E. Bowen-Dodoo, Y. Garmshausen, S. Hecht, C. Draxl, and J. Stähler
    Right On Time: Ultrafast Charge Separation Before Hybrid Exciton Formation
    Adv. Sci. 11, 2403765 (2024). DOI  arXiv  data
34. C. Draxl and C. Cocchi
    exciting core-level spectroscopy
    Int. Tab. Cryst. 1, 739 (2024). DOI  arXiv  data
35. V. Blum, R. Asahi, J. Autschbach, C. Bannwarth, G. Bihlmayer, S. Blügel, L. A. Burns, T. D. Crawford, W. Dawson, W. A. de Jong, C. Draxl, C. Filippi, L. Genovese, P. Giannozzi, N. Govind, S. Hammes-Schiffer, J. R. Hammond, B. Hourahine, A. Jain, Y. Kanai, P. R. C. Kent, A. Hjorth Larsen, S. Lehtola, X. Li, Roland L., S. Maeda, N. Makri, J. Moussa, T. Nakajima, J. A. Nash, M. J. T. Oliveira, P. D. Patel, G. Pizzi, G. Pourtois, B. P. Pritchard, E. Rabani, M. Reiher, L. Reining, X. Ren, M. Rossi, H. B. Schlegel, N. Seriani, L. V. Slipchenko, A. Thom, E. F. Valeev, B. Van Troeye, L. Visscher, V. Vlcek, H.-J. Werner, D.B. Williams-Young, and T. Windus
    Roadmap on Software for Electronic Structure Based Simulations in Chemistry and Materials
    Electronic Structure 6, 042501 (2024). DOI
36. M. Baldovin, A. Browaeys, J. M. De Teresa, C. Draxl, F. Druon, G. Gradenigo, J.-J. Greffet, F. Lépine, J. Lüning, L. Reining, P. Salières, P. Seneor, L. Silva, T. Tschentscher, K. van Der Beek, A. Vollmer, and A. Vulpiani
    Matter and Waves
    Chapter 3 in EPS Grand Challenges - Physics for Society in the Horizon 2050, Ed. C. Hidalgo, IOP Publishing (2024). DOI
37. N. H. Protik and C. Draxl 
    Beyond the Tamura model of the phonon-isotope scattering
    Phys. Rev. B 109, 165201 (2024). DOI  arXiv  data 
38. R. Rodrigues Pela, C. Vona, S. Lubeck, B. Alex, I. Gonzalez Oliva, and C. Draxl
    Critical assessment of G₀W₀ calculations for 2D materials: the example of MoS₂
    npj Comput. Mater. 10, 77 (2024). DOI  arXiv  data
39. M. Zupancic, W. Aggoune, A. Gloter, G. Hoffmann, F.-P. Schmidt, Z. Galazka, D. Pfützenreuter, A. A. Riaz, C. Schlueter, H. Amari, A. Regoutz, J. Schwarzkopf, T. Lunkenbein, O. Bierwagen, C. Draxl, and M. Albrecht
    Polar discontinuity governs surface segregation and interface termination: A case study of LaInO₃/BaSnO₃
    Phys. Rev. Materials 8, 034602 (2024). DOI  data
40. K. Lion, C. Cocchi, and C. Draxl
    X-ray absorption spectroscopy of oligothiophene crystals from many-body perturbation theory
    Phys. Rev. Materials 8, 024603 (2024). DOI  arXiv  data
41. I. Gonzalez Oliva, B. Maurer, B. Alex, S. Tillack, M. Schebek, and C. Draxl
    Hybrid materials: Still challenging for ab initio theory?
    phys. stat. sol. (a) 221, 2300170 (2024). DOI  data
42. F. Meng, B. Maurer, F. Peschel, S. Selcuk, M. Hybertsen, X. Qu, C. Vorwerk, C., J. Vinson, C. Draxl, and D. Lu
    Multi-code Benchmark on Simulated Ti K-edge X-ray Absorption Spectra of Ti-O Compounds
    Phys. Rev. Materials 8, 013801 (2024). DOI  arXiv  data
43. S. Müller, J. A. Sparka, M. Kuban, C. Draxl, and L. Grunske
    Grammar-based Fuzzing of Data Integration Parsers in Computational Materials Science
    Software Pract. Exper. 54, 208 (2024). DOI
44. A. Hübner, S. Rigamonti, and C. Draxl
    Gauge Invariance of the Thermal Conductivity in the Quantum Regime
    Phys. Rev. B 108, 245201 (2023). DOI  arXiv
45. C. Vona, S, Lubeck, H. Kleine, A. Gulans, and C. Draxl
    Accurate and efficient treatment of spin-orbit coupling via second variation employing
    local orbitals
    Phys. Rev. B 108, 235161 (2023). DOI  arXiv  data
46. M. Scheidgen, L. Himanen, A. Noe Ladines, D. Sikter, M. Nakhaee, A. Fekete, T. Chang, A. Golparvar, J. A. Marquez, S. Brockhauser, S. Brückner, L. M. Ghiringhelli, F. Dietrich, D. Lehmberg, T. Denell, A Albino, H. Näsström, S. Shabih, F. Dobener, M. Kühbach, R. Mozumder, J. Rudzinski, N. Daelman, J. M. Pizarro, M. Kuban, P. Ondracka, H.-J. Bungartz, and C. Draxl
    NOMAD: A distributed web-based platform for managing materials science research data
    J. Open Source Softw. 8, 5388 (2023). DOI
47. M. Azizi, J. Wilhelm, D. Golze, M. Giantomassi, R. L. Panades-Barrueta, F. A. Delesma, A. Buccheri, A. Gulans, P. Rinke, C. Draxl, and X. Gonze
    Time-frequency component of the Green-X library: minimax grids for efficient RPA and GW calculations
    J. Open Source Softw. 8 05570 (2023). DOI
48. L. Ghiringhelli, C. Baldauf, T. Bereau, S. Brockhauser, C. Carbogno, J. Chamanara, S.Cozzini, S. Curtarolo, C. Draxl, S. Dwaraknath, A. Fekete, J. Kermode, C. Koch, M. Kühbach, A. Ladines, P. Lambrix, M.-O. Lenz-Himmer, S. Levchenko, M. Oliveira, A. Michalchuk, R. Miller, B. Onat, P. Pavone, G. Pizzi, B. Regler, G.-M. Rignanese, J. Schaarschmidt, M. Scheidgen, A. Schneidewind, T. Sheveleva, C. Su, D. Usvyat, O. Valsson, C. Woell, and M. Scheffler
    Shared Metadata for Data-Centric Materials Science
    Sci. Data 10, 626 (2023). DOI  arXiv
49. V. Gavini, S. Baroni, V. Blum, D. R. Bowler, A. Buccheri, J. R. Chelikowsky, S. Das, W. Dawson, P. Delugas, M. Dogan, C. Draxl, G. Galli, L. Genovese, P. Giannozzi, M. Giantomassi, X. Gonze, M. Govoni, A. Gulans, F. Gygi, J. M. Herbert, S. Kokott, T. D. Kühne, K.-H. Liou, T. Miyazaki, P. Motamarri, A. Nakata, J. E. Pask, C. Plessl, L. E. Ratcliff, R. M. Richard, M. Rossi, R. Schade, M. Scheffler, O. Schütt, P. Suryanarayana, M. Torrent, L. Truflandier, T. L. Windus, Q. Xu, V. W.-Z. Yu, and D. Perez 
    Roadmap on Electronic Structure Codes in the Exascale Era
    Modelling Simul. Mater. Sci. Eng. 31, 063301 (2023). DOI  arXiv
50. M. R. Carbone, F. Meng, C. Vorwerk, B. Maurer, F. Peschel, X. Qu, E. Stavitski, C. Draxl, J. Vinson, and D. Lu
    Lightshow: a Python package for generating computational x-ray absorption spectroscopy input files
    J. Open Source Softw. 8, 5182 (2023). DOI  arXiv
51. L. Kabalan, I. Kowalec, S. Rigamonti, M. Troppenz, C. Draxl, R. Catlow, and A. Logsdail
    Investigation of the Pd_1-xZn_x alloy phase diagram using ab initio modelling approaches
    J. Phys.: Condens. Matter 405, 402 (2023). DOI
52. K. Kempa, N. H. Protik, T. Dodge, C. Draxl, and M. J. Naughton
    Enhancing superconductivity with resonant anti-shielding and topological plasmon-polarons
    Phys. Rev. B 107, 184518 (2023). DOI  arXiv
53. A. Buccheri, F. Peschel, B. Maurer, M. Voiculescu, D. T. Speckhard, H. Kleine, E. Stephan, M. Kuban, and C. Draxl,
    excitingtools: An exciting Workflow Tool
    J. Open Source Softw. 8, 5148 (2023). DOI
54. M. Troppenz, S. Rigamonti, J. O. Sofo, and C. Draxl
    Partial Order-disorder Transition Driving Closure of Band Gap: Example of Thermoelectric Clathrates
    Phys. Rev. Lett. 130, 166402 (2023). DOI  arXiv  data
55. L. Fang, W. Aggoune, W. Ren, and C. Draxl
    How ferroelectric layer can tune a two-dimensional electron gas at the interface of LaInO₃ and BaSnO₃: a first-principles study
    ACS Appl. Mater. Interfaces 15, 11314 (2023). DOI  arXiv  data
56. B. Hoock, S. Rigamonti, and C. Draxl
    Advancing descriptor search in materials science: feature engineering and selection strategies
    New J. Phys. 24, 113049 (2022). DOI  arXiv  data
57. J. D. Ziegler, K.-Q. Lin, B. Meisinger, X. Zhu, M. Kober-Czerny, P. K. Nayak, C. Vona, T. Taniguchi, K. Watanabe, C. Draxl, H. J. Snaith, J. Lupton, D. A. Egger, and A. Chernikov
    Robust excitons across the phase transition of two-dimensional hybrid perovskites
    ACS Photonics 9, 3609 (2022). DOI  arXiv
58. M. Kuban, S. Rigamonti, M. Scheidgen, and C. Draxl
    Density-of-states similarity descriptor for unsupervised learning from materials data
    Sci. Data 9, 646 (2022). DOI  arXiv  
59. A. M. Teale, et al.
    DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
    PCCP 47 (2022). DOI  ChemRxiv
60. M. Kuban, S. Gabaj, W. Aggoune, C. Vona, S. Rigamonti, and C. Draxl
    Similarity of materials and data-quality assessment by fingerprinting
    MRS Bulletin Impact 47, 991 (2022). DOI  read  arXiv  (links to data inside pdf)
61. N. Salas-Illanes, D.  Nabok, and C. Draxl
    Electronic structure of representative band-gap materials by all-electron quasi-particle self-consistent GW calculations
    Phys. Rev. B 106, 045143 (2022). DOI  data
62. C. Vorwerk, F. Sottile, and C. Draxl 
    All-electron many-body approach to resonant inelasticx-ray scattering
    PCCP 24, 17439 (2022). DOI  arXiv  data
63. R. Rodrigues Pela and C. Draxl
    Ehrenfest dynamics implemented in the all-electron package exciting
    Electronic Structure 4, 037001 (2022). DOI  arXiv  data
64. F. Caruso, M. Schebek, C. Vona, and C. Draxl
    Chirality of Valley Excitons in Monolayer Transition-Metal Dichalcogenides
    J. Phys. Chem. Lett. 13, 5894 (2022). DOI  arXiv  data
65. C. Draxl, M. Kuban, S. Rigamonti, and M. Scheidgen
    Challenges and perspectives for interoperability and reuse of heterogenous data collections
    Section 4.1 in H. J. Kulik, et al.
    Roadmap on Machine Learning in Electronic Structure
    Electronic Structure 4, 023004 (2022). DOI
66. I. Gonzalez Oliva, F. Caruso, P. Pavone, and C. Draxl
    Hybrid excitations at the interface between a MoS₂ monolayer and organic molecules: a first-principles study
    Phys. Rev. Materials 6, 054004 (2022). DOI  arXiv  data
67. M. Scheffler, M. Aeschlimann, M. Albrecht, T. Bereau, H.-J. Bungartz, C. Felser, M. Greiner, A. Groß, C. Koch, K. Kremer, W. E. Nagel, M. Scheidgen, C. Wöll, and C. Draxl
    FAIR data enabling new horizons for materials research
    Nature 604, 635 (2022). DOI
68. B. Maurer, C. Vorwerk, and C. Draxl 
    Rashba and Dresselhaus effects in two-dimensional Pb-I-based perovskites
    Phys. Rev. B 105, 155149 (2022). DOI  arXiv  data
69. C. Carbogno, K. S. Thygesen, B. Bieniek, C. Draxl, L. Ghiringhelli, A. Gulans, O. T. Hofmann, K. W. Jacobsen, S. Lubeck, J. J. Mortensen, M. Strange, E. Wruss, and M. Scheffler
    Numerical Quality Control for DFT-based Materials Databases
    npj Comput. Mater. 8, 69 (2022). DOI  arXiv  data
70. W. Aggoune, A. Eljarrat, D. Nabok, K. Irmscher, M. Zupancic, Z. Galazka, M. Albrecht, C. T. Koch, and C. Draxl
    Excitations in cubic BaSnO₃: a consistent picture revealed by combining theory and experiment
    Commun. Mater. 3, 12 (2022). DOI  arXiv  data
71. C. Vona, D. Nabok, and C. Draxl
    Electronic structure of (organic-)inorganic metal halide perovskites: the dilemma of choosing the right functional
    Adv. Theory Simul. 5, 2100496 (2022). DOI  arXiv  data
72. K. Lion, P. Pavone, and C. Draxl
    Elastic stability of Ga₂O₃: A study of the β to α phase transition from first principles
    Phys. Rev. Materials 6, 013601 (2022). DOI  arXiv  data
73. W. Aggoune and C. Draxl
    Tuning two-dimensional electron (hole) gases at LaInO₃/BaSnO₃ interfaces: Impact of polar distortions, termination, and thickness
    npj Comput. Mater. 7, 174 (2021). DOI  arXiv  data
74. U. Leser, M. Hilbrich, C. Draxl, P. Eisert, L. Grunske, P. Hostert, D. Kainmüller, O. Kao, B. Kehr, T. Kehrer, C. Koch, V. Markl, H. Meyerhenke, T. Rabl, A. Reinefeld, K. Reinert, K. Ritter, B. Scheuermann, F. Schindke, N. Schweikardt, and M. Weidlich
    The Collaborative Research Center FONDA
    Datenbank Spektrum 21, 255 (2021). DOI
75. L. Schmidt-Mende, et al.
    Roadmap on Organic-inorganic hybrid perovskite semiconductors and devices 
    APL Mater. 9, 109202 (2021). DOI
76. H. Seiler, D. Zahn, M. Zacharias, P. Hildebrandt, T. Vasileiadis, Y. W. Windsor, Y. Qi, C. Carbogno, C. Draxl, F. Caruso, and R. Ernstorfer
    Accessing the anisotropic non-thermal phonon populations in black phosphorus
    Nano Lett. 21, 6171 (2021). DOI  arXiv
77. C. W. Andersen et al.
    OPTIMADE: an API for exchanging materials data
    Sci. Data 8, 217 (2021). DOI  arXiv
78. D. Legut, J. Spitaler, P. Pavone, and C. Draxl
    Influence of carbon on energetics, electronic structure,and mechanical properties of TiAl alloys
    New J. Phys. 23, 073048 (2021). DOI
79. R. Rodrigues Pela and C. Draxl
    All-electron full-potential implementation of real-time TDDFT in exciting
    Electronic Structure 3, 037001 (2021). DOI  arXiv  data
80. Z. Galazka, K. Irmscher, S. Ganschow, M. Zupancic, W. Aggoune, C. Draxl, M. Albrecht, D. Klimm, A. Kwasniewski, T. Schulz, M Pietsch, A. Dittmar, R. Grüneberg, U. Juda, R. Schewski, S. Bergmann, H. Cho, K. Char, T. Schröder, and M. Bickermann
    Melt growth and physical properties of bulk LaInO₃ single crystals
    phys. stat. sol (a) 218, 2100016 (2021). DOI  data
81. F. Caruso, P. Amsalem, J. Ma, A. Aljarb, V. Tung, N. Koch, and C. Draxl 
    Two-dimensional plasmonic polarons in n-doped monolayer MoS₂
    Phys. Rev. B 103, 205152 (2021). DOI  arXiv
82. V. Begum, M. E. Gruner, C. Vorwerk, C. Draxl, and R. Pentcheva
    Theoretical description of optical and X-ray absorption spectra of MgO including
    many-body effects
    Phys. Rev. B 103, 195128 (2021). DOI  arXiv  data
83. F. M. F. de Groot, H. Elnaggar, F. Frati, R. Wang, M. Delgado-Jaime, M. van Veenendaal, J. Fernandez-Rodriguez, M. Haverkort, R. Green, G. van der Laan, Y. Kvashnin, A. Hariki,  H. Ikeno, H. Ramanantoanina, C. Daul, B. Delley, M. Odelius, M. Lundberg, O. Kuhn, S. Bokarev, E. Shirley, J. Vinson, K. Gilmore, M. Stener, G. Fronzoni, P. Decleva, P. Kruger, M. Retegan, Y. Joly, C. Vorwerk, C. Draxl, J. Rehr, and A. Tanaka,
    2p x-ray absorption spectroscopy of 3d transition metal systems
    J. Elec. Spec. 249, 147061 (2021). DOI
84. B. Buades, A. Picón, I. León, N. Di Palo, S. L. Cousin, C. Cocchi, E. Pellegrin, J. Herrero Martin, S. Mañas-Valero, E. Coronado, T. Danz, C. Draxl, M. Uemoto, K. Yabana, M. Schultze, S. Wall, and J. Biegert
    Attosecond state-resolved carrier motion in quantum materials probed by soft X-ray XANES
    Appl. Phys. Rev. 8, 011408 (2021). DOI
85. W. Aggoune, K. Irmscher, D. Nabok, C. Vona, S. B. Anooz, Z. Galazka, M. Albrecht, and C. Draxl
    Fingerprints of optical absorption in the perovskite LaInO₃: Insight from many-body theory and experiment
    Phys. Rev. B 103, 115105 (2021). DOI  arXiv  data
86. S. Kokott, I. Hurtado, C. Vorwerk, C. Draxl, V. Blum, and M. Scheffler
    GIMS: Graphical Interface for Materials Simulations
    J. Open Source Softw. 6, 2767 (2021). DOI
87. M. Birowska, M. Marchwiany, C. Draxl, and J. A. Majewski
    Assessment of approaches for dispersive forces employing graphone as a case study
    Comput. Mater. Sci. 186, 109940 (2021). DOI  arXiv
88. M. Zupancic, W. Aggoune, T. Markurt, Y. Kim, Y. M. Kim, K. Char, C. Draxl, and M. Albrecht
    Role of the interface in controlling the epitaxial relationship between orthorhombic LaInO₃ and cubic BaSnO₃
    Phys. Rev. Materials 4, 123605 (2020). DOI  arXiv  data 
89. J. Kim, A. Gulans, and C. Draxl
    Work-function modification of PEG(thiol) adsorbed on the Au(111) surface: A first-principles study
    Phys. Rev. Materials 4, 116001 (2020). DOI  arXiv  data
90. Z.-K. Han, D. Sarker, M. Troppenz, S. Rigamonti, C. Draxl, W. Saidi, and S. Levchenko
    First-principles study of Pd-alloyed Cu(111) surface in hydrogen atmosphere at realistic temperatures
    J. Appl. Phys. 128, 145302 (2020). DOI  data
91. J. E. N. Swallow, C. Vorwerk, P. Mazzolini, P. Vogt, O. Bierwagen, A. Karg, M. Eickhoff, J. Schörmann, M. R. Wagner, J. W. Roberts, P. R. Chalker, M. J. Smiles, P. Murgatroyd, S. A. Razek, Z. W. Lebens-Higgins, L. F. J. Piper, L. A. H. Jones, P. K. Thakur, T.-L. Lee, J. B. Varley, J. Furthmüller, C. Draxl, T. D. Veal, and A. Regoutz
    Influence of Polymorphism on the Electronic Structure ß-Ga₂O₃
    Chem. Mater. 32, 8460 (2020). DOI  arXiv  data
92. C. Vorwerk, F. Sottile, and C. Draxl
    Excitation Pathways in Resonant Inelastic X-ray Scattering of Solids
    Phys. Rev. Research 2, 042003(R) (2020). DOI  arXiv  data
93. Q. Fu, F. Wu, B. Wang, Y. Bu, and C. Draxl
    Spatial Confinement as an Effective Strategy for Improving the Catalytic Selectivity in Acetylene Hydrogenation
    ACS Appl. Mater. Interfaces 12, 39352 (2020). DOI  data
94. J. Kim, A. Gulans, and C. Draxl
    Robust mixing in self-consistent linearized augmented planewave calculations
    Electronic Structure 2, 037001 (2020). DOI  arXiv  data
95. S. Edalati-Boostan, C. Cocchi, and C. Draxl
    MoTe₂ as a natural hyperbolic material across the visible and the ultraviolet region
    Phys. Rev. Materials 4, 085202 (2020). DOI  arXiv  data
96. W. Aggoune, C. Cocchi, D. Nabok, K. Rezouali, M. Akli Belkhir, and C. Draxl
    Structural, electronic, and optical properties of periodic graphene/h-BN van der Waals heterostructures
    Phys. Rev. Materials 4, 084001 (2020). DOI  arXiv  data
97. S. Tillack, A. Gulans, and C. Draxl
    Maximally localized Wannier functions within the (L)APW+LO method
    Phys. Rev. B 101, 235102 (2020). DOI  arXiv  data  Editors' Suggestion
98. N. Najafi, S. Lopez, D. Errandonea, P. Pavone, and C. Draxl
    First-principles study of elastic and thermal properties of scheelite-type molybdates and tungstates
    Mater. Today Commun. 24, 101089 (2020). DOI
99. F. Henneke, L. Lin, C. Vorwerk, C. Draxl, R. Klein, and C. Yang
    Fast optical absorption spectra calculations for periodic solid state systems
    Commun. Appl. Math. Comp. Sci. 15, 89  (2020). DOI  arXiv
100. C. Penke, A. Marek, C. Vorwerk, C. Draxl, and P. Benner
     High Performance Solution of Skew-symmetric Eigenvalue Problems with Applications in Solving the Bethe-Salpeter Eigenvalue Problem
     Parallel Comput. 96, 102639 (2020). DOI
101. F. Brown-Altvater, G. Antonius, T. Rangel, M. Giantomassi, C. Draxl, X. Gonze, S. G. Louie, and J. B. Neaton
     Band gap renormalization, carrier mobilities, and the electron-phonon self-energy in crystalline naphthalene
     Phys. Rev. B 101, 165102 (2020). DOI  arXiv
102. D. Novko, F. Caruso, C. Draxl, and E. Cappelluti
     Fingerprints of Hot Phonon Dynamics in MgB₂ in Ultrafast Raman Spectroscopy
     Phys. Rev. Lett. 124 077001 (2020). DOI  arXiv
103. F. Caruso, D. Novko, and C. Draxl
     Photoemission Signatures of Non-Equilibrium Carrier Dynamics from First Principles
     Phys. Rev. B 101, 035128 (2020). DOI  arXiv
104. D. Nabok, B. Höffling, and C. Draxl
     Energy-level alignment at organic/inorganic interfaces from rst principles: Example of poly(para-phenylene) / rock-salt ZnO(100)
     Chem. Mater. 31, 7143 (2019). DOI  arXiv  data
105. C. Vorwerk, B. Aurich, C. Cocchi, and C. Draxl
     Bethe-Salpeter equation for absorption and scattering spectroscopy: Implementation in the exciting code
     Electronic Structure, 1, 037001 (2019). DOI  arXiv
106. C. Draxl and M. Scheffler
     Big-Data-Driven Materials Science and its FAIR Data Infrastructure
     Invited Perspective in Handbook of Materials Modeling (Andreoni W., Yip S. eds), Springer, Cham (2019). DOI  arXiv
107. T. Vogel, S. Druskat, M. Scheidgen, C. Draxl, and L. Grunske
     Challenges for verifying and validating scientific software in computational materials science
     SE4Science '19 Proceedings of the 14th International Workshop on Software Engineering for Science, 25 (2019).  DOI  arXiv
108. K. W. Lau, C. Cocchi, and C. Draxl
     Electronic and optical excitations of two-dimensional ZrS₂ and HfS₂ and their heterostructure
     Phys. Rev. Materials 3, 074001 (2019). DOI  arXiv  data
109. C. Draxl and M. Scheffler
     The NOMAD Laboratory: From Data Sharing to Artificial Intelligence
     J. Phys. Mater. 2, 036001 (2019). DOI
110. W. Olovsson, T. Mizoguchi, M. Magnuson, S. Kontur, O. Hellman, I. Tanaka, and C. Draxl
     Vibrational Effects in X-ray Absorption Spectra of 2D Layered Materials
     J. Phys. Chem. C 123, 0688 (2019). DOI
111. P. Beyer, D. Pham, C. Peter, N. Koch, L. Grubert, S. Hecht, D. Nabok, C. Cocchi, C. Draxl, and A. Opitz
     State-of-matter-dependent charge transfer interactions be-tween planar molecules for doping applications
     Chem. Mater. 31 1237 (2019). DOI  data
112. F. Caruso, M. Troppenz, S. Rigamonti, and C. Draxl
     Thermally enhanced Fröhlich coupling in SnSe
     Phys. Rev. B 99, 081104(R) (2019). DOI  data
113. Q. Fu and C. Draxl
     Hybrid Organic-Inorganic Perovskites as Promising Substrates for Pt Single-Atom Catalysts
     Phys. Rev. Lett. 122, 046101 (2019). DOI  arXiv  data
114. R. Schewski, K. Lion, A. Fiedler, C. Wouters, A. Popp, S. V. Levchenko, T. Schulz, M. Schmidbauer, S. Bin Anooz, R. Grüneberg, Z. Galazka, G. Wagner, K. Irmscher, M. Scheffler, C. Draxl, and M. Albrecht
     Step-flow growth in homoepitaxy of β-Ga₂O₃ (100) – the influence of the miscut direction and faceting
     Appl. Phys. Materials 7, 022515 (2019). DOI 
115. O. Turkina, D. Nabok, A. Gulans, C. Cocchi, and C. Draxl
     Electronic and optical excitations at the pyridine/ZnO(1010) hybrid interface
     Adv. Theory Simul. 2 1800108 (2019). DOI  data  cover
116. C. Cocchi, T. Breuer, G. Witte, and C. Draxl,
     Polarized absorbance and Davydov splitting in bulk and thin-film pentacene polymorphs
     Phys. Chem. Chem. Phys. 20, 29724 (2018). DOI  data
117. L. Pithan, D. Nabok, C. Cocchi, P. Beyer, G. Duva, J. Simbrunner, J. Rawle, C. Nicklin, P. Schäfer, C. Draxl, F. Schreiber, and S. Kowarik
     Molecular structure of the substrate-induced thin-film phase of tetracene
     J. Chem. Phys. 149, 144701 (2018). DOI  data
118. C. Draxl and M. Scheffler
     NOMAD: The FAIR Concept for Big-Data-Driven Materials Science
     MRS Bulletin 43, 676 (2018). DOI  arXiv
119. R. Rodrigues Pela, A. Gulans, and C. Draxl
     The LDA-1/2 method applied to atoms and molecules
     J. Chem. Theory Comput. 14, 4678 (2018). DOI  arXiv  data
120. W. Aggoune, C. Cocchi, D. Nabok, K. Rezouali, M. A. Belkhir, and C. Draxl
     Dimensionality of excitons in stacked van der Waals materials: The example of hexagonal boron nitride
     Phys. Rev. B 97, 241114(R) (2018). DOI  data
121. S. Tian, Q. Fu, W. Chen, Q. Feng, Z. Chen, J. Zhang, W.-C. Cheong, R. Yu, L. Gu, J. Dong, J. Luo, C. Chen, Q. Peng, C. Draxl, D. Wang, and Y. Li
     Carbon Nitride Supported Fe₂ Cluster Catalysts with Superior Performance for Alkene Epoxidation
     Nat. Commun. 9, 2353 (2018). DOI
122. F. Caruso, D. Novko, and C. Draxl
     Phonon-assisted damping of plasmons in three- and two-dimensional metals
     Phys. Rev. B 97, 205118 (2018). DOI  arXiv
123. C. Vorwerk, C. Hartmann, C. Cocchi, G. Sadoughi, S. Habisreutinger, R. Felix, R. Wilks, H.J. Snaith, M. Bär, and C. Draxl
     Exciton-dominated core-level absorption spectra of hybrid organic-inorganic lead halide perovskites
     J. Phys. Chem. Lett. 9, 1852 (2018). DOI  arXiv  data
124. A. Gulans, A. Kozhevnikov, and C. Draxl
     Microhartree precision in density functional theory calculations
     Phys. Rev. B 97, 161105(R) (2018). DOI  arXiv  data
125. P. Corfdir, H. Li, O. Marquardt, G. Gao, M. Molas, J. Zettler, D. van Treeck, T. Flissikowski, M. Potemski, C. Draxl, A. Trampert, S. Fernandez-Garrido, H. Grahn, and O. Brandt
     Crystal-phase quantum wires: One-dimensional heterostructures with atomically flat interfaces
     Nano Lett. 18, 247 (2017). DOI
126. J. Gesenhues, D. Nabok, M. Rohlfing, and C. Draxl
     Analytical representation of dynamical quantities in GW from a matrix resolvent
     Phys. Rev. B 96 245124 (2017). DOI
127. F. Fan, H. Wu, D. Nabok, S. Hu, R. Wei, C. Draxl, and A. Stroppa
     Electric-magneto-optical Kerr effect in a hybrid organic-inorganic perovskite
     J. Am. Chem. Soc. 139, 12883 (2017). DOI
128. T. Olar, A. Manoharan, C. Draxl, H. Xie, E. Saucedo, L. E. Valle-Rios, K. Neldner, S. Schorr, M. Ch. Lux-Steiner, and I. Lauermann
     Valence and conduction band edges of selenide and sulfide-based kesterites-a study by x-ray based spectroscopy and ab initio theory
     Semicond. Sci. Technol. 32, 104010 (2017). DOI
129. R. Rodrigues Pela, A. Gulans, and C. Draxl
     The LDA-1/2 method implemented in the exciting code
     Comp. Phys. Commun. 220, 263 (2017). DOI
130. C. Draxl, F. Illas, and M. Scheffler
     Open data settled in materials theory
     Nature 548, 523 (2017). DOI Correspondence to DOI
131. C. Cocchi and C. Draxl
     Understanding effects of packing and chemical terminations on the optical excitations of azobenzene-functionalized self-assembled monolayers
     J. Phys.: Condens. Matter 29, 394005 (2017). arXiv  DOI  data
132. S. Ji, Y. Chen, Q. Fu, Y. Chen, J. Dong, W. Chen, Z. Li, Y. Wang, L. Gu, W. He, D. Wang, C. Chen, Q. Peng, Y. Huang, X. Duan, C. Draxl, and Y. Li
     Confined Pyrolysis within Metal-Organic Frameworks to Uniform Ru₃ Clusters for Efficient Oxidation of Alcohols
     J. Am. Chem. Soc. 139, 9795 (2017). DOI
133. Y. Gillet, S. Kontur, M. Giantomassi, C. Draxl, and X. Gonze
     Ab Initio Approach to Second-order Resonant Raman Scattering Including Exciton-Phonon Interaction
     Sci. Rep. 7, 7344 (2017). DOI
134. C. Vorwerk, C. Cocchi, and C. Draxl
     Addressing elctron-hole correlation in core excitations of solids: A first-principles all-electron approach based on many-body perturbation theory
     Phys. Rev. B. 95, 155121 (2017). DOI  arXiv  data
135. M. Troppenz, S. Rigamonti, and C. Draxl
     Predicting ground-state configurations and electronic properties of the thermoelectric clathrates Ba₈Al_xSi_46-x and Sr₈Al_xSi_46-x
     Chem. Mater. 29, 2414 (2017). DOI  arXiv  cover  data
136. W. Aggoune, C. Cocchi, D. Nabok, K. Rezouali, M. Belkhir, and C. Draxl
     Enhanced Light-Matter Interaction in Graphene/h-BN van der Waals Heterostructures
     J. Phys. Chem. Lett. 8, 1464 (2017). DOI  arXiv  data 
137. H. Li, C. Draxl, S. Wurster, R. Pippan, and L. Romaner
     Impact of d-band filling on the dislocation properties of bcc transition metals: The case of tantalum-tungsten alloys investigated by density-functional theory
     Phys. Rev. B 95, 094114 (2017). DOI  data
138. Q. Fu, C. Cocchi, D. Nabok, A. Gulans, and C. Draxl
     Graphene-modulated photo absorption in adsorbed azobenzene monolayers
     Phys. Chem. Chem. Phys. 19, 6196 (2017). DOI  data
139. L. M. Ghiringhelli, J. Vybiral, E. Ahmetcik, R. Ouyang, S. V. Levchenko, C. Draxl, and M. Scheffer
     Learning physical descriptors for materials science by compressed sensing
     New J. Phys. 19, 023017 (2017). DOI
140. O. I. Malyi, K. V. Sopiha, C. Draxl, and C. Persson
     Stability and Electronic Properties of Phosphorene Oxides: From 0-dimensional to Amorphous 2-dimensional Structures
     Nanoscale 9, 2428 (2017). DOI
141. R. Rodrigues Pela, U. Werner, D. Nabok, and C. Draxl
     Probing the LDA-1/2 method as a starting point for G₀W₀ calculations
     Phys. Rev. B 94, 235141 (2016). DOI
142. C. Cocchi, T. Moldt, C. Gahl, M. Weinelt, and C. Draxl
     Optical properties of azobenzene-functionalized self-assembled monolayers: Intermolecular coupling and many-body interactions
     J. Chem. Phys. 145, 234701 (2016). arXiv  DOI  data
143. U. Hohenester and C. Draxl
     Ab initio approach for gap plasmonics
     Phys. Rev. B 94, 165418 (2016). DOI
144. P. Jain, A. Stroppa, D. Nabok, A. Marino, A. Rubano, D. Paparo, M. Matsubara, H. Nakotte, M. Fiebig, S. Picozzi, E. S. Choi, A. Cheetham, C. Draxl, N. Dalal, and V. Zapf
     Switchable electric polarization and ferroelectric domains in a metal-organic-framework
     npq Quantum Materials 1, 16012 (2016). DOI
145. C. Cocchi, H. Zschiesche, D. Nabok, A. Mogilatenko, M. Albrecht, Z. Galazka, H. Kirmse, C. Draxl, and C. T. Koch
     Signatures of local environment from atom-resolved core spectroscopy in β-Ga₂O₃
     Phys. Rev. B 94, 075147 (2016). DOI  arXiv  data
146. L. Pardini, S. Löffler, G. Biddau, R. Hambach, U. Kaiser, C. Draxl, and P. Schattschneider
     Mapping atomic orbitals with the transmission electron microscope: Images of defective graphene predicted from first-principles theory
     Phys. Rev. Lett. 117, 036801 (2016). DOI
147. D. Nabok, A. Gulans, and C. Draxl
     Accurate all-electron G₀W₀ quasiparticle energies employing the full-potential augmented planewave method
     Phys. Rev. B 94, 035418 (2016). DOI  arXiv
148. B. Klett, C. Cocchi, L. Pithan, S. Kowarik, and C. Draxl
     Polymorphism in sexithiophene crystals: Relative stability and transition path
     Phys. Chem. Chem. Phys. 18, 14603 (2016). DOI  data
149. Q. Fu, D. Nabok, and C. Draxl
     Energy-Level Alignment at the Interface of Graphene Fluoride and Boron Nitride Monolayers: An Investigation by Many-Body Perturbation Theory
     J. Phys. Chem. C 120, 11671 (2016). DOI  data
150. K. Lejaeghere et al.
     Reproducibility in density-functional theory calculations of solids
     Science 351, aad3000 (2016). DOI  data
151. C. Vorwerk, C. Cocchi, and C. Draxl
     Layer Optics: Microscopic modeling of optical coeffcients in layered materials
     Comp. Phys. Commun. 201, 119-125 (2016). DOI
152. X. Kong, H. Li, S. Albert, A. Bengoechea Encabo, M. Sachez-Garcia, E. Calleja, C. Draxl, and A. Trampert
     Titanium induced polarity inversion in ordered (In,Ga)N/GaN nanocolumns
     Nanotechnology  27, 065705 (2016). DOI
153. C. Cocchi and C. Draxl
     Optical Spectra from Molecules to Solids: Insight from Many-body Perturbation Theory
     Phys. Rev. B 92, 205126 (2015). DOI  arXiv  data
154. C. Cocchi and C. Draxl
     Bound excitons and many-body effects in X-ray absorption spectra of azobenzene-functionalized self-assembled monolayers
     Phys. Rev. B 92, 205105 (2015). arXiv  DOI  data
155. H. Li, L. Geelhaar, H. Riechert, and C. Draxl
     Computing Equilibrium Shapes of Wurtzite Crystals: The Example of GaN
     Phys. Rev. Lett. 115, 085503 (2015). DOI  data
156. A. Tavana, M. Akhavan, and C. Draxl
     First-principles study on lattice instabilities and structural phase transitions in Ba doped La₂CuO₄
     Physica C 517, 20 (2015). DOI
157. E. I. Shneyder, J. Spitaler, E. E. Kokorina, I. A. Nekrasov, V. A. Gavrichkov, C. Draxl, and S.G. Ovchinnikov
     Coupling of Hubbard fermions with phonons in La₂CuO₄: A combined study using density-functional theory and the generalized tight-binding method
     J. Alloys Compd. 648, 258 (2015). DOI
158. S.-A. Savu, G. Biddau, L. Pardini, R. Bula, H. F. Bettinger, C. Draxl, T. Chassé, and M. Benedetta Casu
     Fingerprint of Fractional Charge Transfer at the Metal/Organic Interface
     J. Phys. Chem. C 119, 12538 (2015). DOI
159. S. Rigamonti, S. Botti, C. Draxl, L. Reining, V. Veniard, and F. Sottile
     Estimating excitonic effects in the absorption spectra of solids: problems and insight from a guided iteration scheme
     Phys. Rev. Lett. 114, 146402 (2015). DOI
160. L. M. Ghiringhelli, J. Vybiral, S. V. Levchenko, C. Draxl, and M. Scheffler
     Big Data of Materials Science - Critical Role of the Descriptor
     Phys. Rev. Lett. 114, 105503 (2015). DOI  arXiv
161. L. Pithan, C. Cocchi, H. Zschiesche, C. Weber, A. Zykov, S. Bommel, S. J. Leake, P. Schäfer, C. Draxl, and S. Kowarik
     Light controls polymorphism in thin films of sexithiophene
     Crystal Growth & Design 15, 1319 (2015). DOI  data
162. C. Draxl, D. Nabok, and K. Hannewald
     Organic/inorganic hybrid materials: Challenges for ab initio methodology
     Acc. Chem. Res. 47, 3225 (2014). DOI
163. A. Gulans, S. Kontur, C. Meisenbichler, D. Nabok, P. Pavone, S. Rigamonti, S. Sagmeister, U. Werner, and C. Draxl
     exciting: a full-potential all-electron package implementing density-functional theory and many-body perturbation theory
     J. Phys.: Condens. Matter (Topical Review) 26, 363202 (2014). DOI
164. A. Alkauskas, S. D. Schneider, C. Hébert, S. Sagmeister, and C. Draxl
     Dynamic structure factors of Cu, Ag, and Au: A comparative study from first principles
     Phys. Rev. B 88, 195124 (2013). DOI
165. M. Milko, P. Puschnig, E. Menna, J. Gao, M. A. Loi, and C. Draxl
     Evidence of hybrid excitons in weakly interacting nano-peapods
     J. Phys. Chem. Lett. 4, 2664 (2013). DOI
166. M. Gmitra, A. Matos-Abiague, C. Ambrosch-Draxl, and J. Fabian
     Magnetic Control of Spin-Orbit Fields: A First-Principles Study of Fe/GaAs Junctions
     Phys. Rev. Lett. 111, 036603 (2013). DOI
167. W. Olovsson, L. Weinhardt, O. Fuchs, I. Tanaka, P. Puschnig, E. Umbach, C. Heske, and C. Draxl
     The Be K-edge in beryllium oxide and chalcogenides: soft x-ray absorption spectra from first-principles theory and experiment
     J. Phys.: Condens. Matter 25, 315501 (2013). DOI
168. E. Gamsjäger, Y. Liu, M. Rester, P. Puschnig, C. Draxl, H. Clemens, G. Dehm, and F.D. Fischer
     Diffusive and massive phase transformations in Ti-Al-Nb alloys: Modeling and experiments
     Intermetallics 38, 126 (2013). DOI
169. R. Golesorkhtabar, P. Pavone, J. Spitaler, P. Puschnig, and C. Draxl
     ElaStic: A tool for calculating second-order elastic constants from first principles
     Comp. Phys. Commun. 184, 1861 (2013). DOI
170. H. Gholizadeh, P. Puschnig, and C. Draxl
     The influence of interstitial carbon on the γ-surface in austenite
     Acta Mat. 61, 341 (2013). DOI
171. H. Jiang, R. I. Gómez-Abal, X. Li, C. Meisenbichler, C. Ambrosch-Draxl, and M. Scheffler
     FHI-gap: A GW Code Based on the All-electron Augmented Plane Wave Method
     Comp. Phys. Commun. 184, 348 (2013). DOI
172. C. Teichert, G. Hlawacek, A. Winkler, P. Puschnig, and C. Draxl
     Ehrlich-Schwoebel Barriers and Island Nucleation in Organic Thin-Film Growth
     in Small Organic Molecules on Surfaces: Fundamentals and Applications (Edts: H. Sitter, C. Draxl, and M. Ramsey), Springer Series in Materials Science, 173, pp 79-106, (2013). DOI
173. C. Simbrunner, G. Hernandez-Sosa, M. Oehzelt, R. Resel, F. Quochi, D. Nabok, T. Djuric, L. Romaner, P. Puschnig, C. Draxl, I. Salzmann, G. Schwabegger, I. Watzinger, M. Saba, A. Mura, G. Bongiovanni, and H. Sitter
     Organic–Organic Heteroepitaxy–The Method of Choice to Tune Optical Emission of Organic Nano-fibers?
     in Small Organic Molecules on Surfaces: Fundamentals and Applications(Edts: H. Sitter, C. Draxl, and M. Ramsey), Springer Series in Materials Science, 173, pp 49-78, (2013). DOI
174. P. Puschnig, G. Koller, C. Draxl, and M. G. Ramsey
     The Structure of Molecular Orbitals Investigated by Angle-Resolved Photoemission
     in Small Organic Molecules on Surfaces: Fundamentals and Applications (Edts: H. Sitter, C. Draxl, and M. Ramsey), Springer Series in Materials Science, 173, pp 3-23, (2013). DOI
175. I. Salzmann, A. Moser, M. Oehzelt, T. Breuer, X. Feng, Z.-Y. Juang, D. Nabok, R. G. Della Valle, S. Duhm, G. Heimel, A. Brillante, E. Venuti, I. Bilotti, C. Christodoulou, J. Frisch, P. Puschnig, C. Draxl, G. Witte, K. Müllen ,and N. Koch
     Epitaxial growth of π-stacked perfluoropentacene on graphene-coated quartz
     ACS Nano, 6, 10874 (2012). DOI
176. M. N. Popov, J. Spitaler, M. Mühlbacher, C. Walter, J. Keckes, C. Mitterer, and C. Draxl
     The ideal work of separation of the TiO₂ (100)/(0001)Al₂O3 interface:
     A first-principles study supported by experiment
     Phys. Rev. B 86, 205309 (2012). DOI
177. M. Milko, P. Puschnig, and C. Draxl
     Predicting the electronic structure of weakly interacting hybrid systems:
     The example of nanosized pea-pod structures
     Phys. Rev. B 86, 155416 (2012). DOI
178. A. Reyes-Huamantinco, P. Puschnig, C. Ambrosch-Draxl, O. E. Peil, and A. V. Ruban
     Stacking-Fault Energy and Anti-Invar Effect in FeMn Alloys
     Phys. Rev. B 86, 060201(R) (2012). DOI
179. P. Puschnig, P. Amiri, and C. Draxl
     Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory
     Phys. Rev. B 86, 085107 (2012). DOI
180. L. Pardini, F. Manghi, V. Bellini, and C. Ambrosch-Draxl
     XMCD spectra based on density functional theory
     in Linear and Chiral Dichroism in the Electron Microscope (Edt: P. Schattschneider), pp 79-99, Pan Stanford Publishing, 2012. DOI
181. X.-Z. Li, R. Gomez-Abal, H. Jiang, C. Ambrosch-Draxl, and M. Scheffler
     Impact of widely used approximations to the G₀W₀ method: An all-electron
     perspective
     New J. Phys. 14, 023006 (2012). DOI
182. L. Pardini, V. Bellini, F. Manghi, and C. Ambrosch-Draxl
     First-principles calculation of x-ray dichroic spectra within the full-potential linearized augmented planewave method: An implementation into the Wien2k code
     Comp. Phys. Commun. 183, 628 (2012). DOI
183. J. Henzl, P. Puschnig, C. Ambrosch-Draxl, A. Schaate, B. Ufer, P. Behrens, and K. Morgenstern
     Preferred Pathway for a Molecular Photo Switch in Contact with a Surface
     Phys. Rev. B 85, 035410 (2012). DOI
184. H. Li, S. Wurster, C. Motz, L. Romaner, C. Ambrosch-Draxl, and R. Pippan
     Dislocation-core symmetry and slip planes in W alloys: Ab-initio calculations and micro-cantilever bending experiments
     Acta Mat. 60, 748 (2012). DOI
185. H.-G. Flesch, S. Mathijessen, F. Gholamrezaie, A. Moser, A. Neuhold, J. Novak, S. Ponomarenko, Q. Shen, C. Teichert, G. Hlawacek, P. Puschnig, C. Ambrosch-Draxl, R. Resel, and D. de Leeuw
     Microstructure and Phase Behavior of a Quinquethiophene Based Self-Assembled Monolayer as a Function of Temperature
     J. Phys. Chem. C 115, 22925 (2011). DOI
186. P. Puschnig, E .-M. Reinisch, T. Ules, G . Koller, S. Soubatch, M. Ostler, L . Romaner, F. S. Tautz, C. Ambrosch-Draxl, and M. G . Ramsey
     Orbital tomography: Deconvoluting photoemission spectra of organic molecules
     Phys. Rev. B 84, 235427 (2011). DOI
187. M. Milko and C. Ambrosch-Draxl
     Energetics and structure of organic molecules embedded in single-wall carbon nanotubes from first principles: The example of benzene
     Phys. Rev. B 84, 085437 (2011). DOI
188. J. Gao, P. Blondeau, P. Salice, E. Menna, B. Bártová, C. Hébert, J. Leschner, M. Milko, C. Ambrosch-Draxl, and M. A. Loi
     Electronic Interactions Between "Pea" and "Pod": The Case of Oligothiophenes Encapsulated in Carbon Nanotubes
     Small 7, 1721 (2011). DOI
189. D. Nabok, P. Puschnig, and C. Ambrosch-Draxl
     noloco: An Efficient Implementation of van der Waals Density Functionals Based on a Monte-Carlo Integration Technique
     Comp. Phys. Commun. 182, 1657 (2011). DOI
190. W. Olovsson, I. Tanaka, T. Mizoguchi, G. Radtke, P. Puschnig, and C. Ambrosch-Draxl
     Al-L_2,3 edge X-ray absorption spectra in III-V semiconductors: Many-body perturbation theory in comparison with experiment
     Phys. Rev. B 83, 195206 (2011). DOI
191. C. Simbrunner, D. Nabok, G. Hernandez-Sosa, M. Oehzelt, T. Djuric, R. Resel, L. Romaner, P. Puschnig, C. Ambrosch-Draxl, I. Salzmann, G. Schwabegger, I. Watzinger, and H. Sitter
     Epitaxy of Rodlike Organic Molecules on Sheet Silicates - A Growth Model Based on Experiments and Simulations
     J. Am. Chem. Soc. 133, 3056 (2011). DOI
192. T. Potocar, S. Lorbek, D. Nabok, Q. Shen, L. Tumbek, G. Hlawacek, P. Puschnig, C. Ambrosch-Draxl, C. Teichert, and A. Winkler
     Initial stages of para-hexaphenyl film growth on amorphous mica
     Phys. Rev. B 83, 075423 (2011). DOI
193. S. Berkebile, T. Ules, P. Puschnig, L. Romaner, G. Koller, A. J. Fleming, K. Emtsev, T. Seyller, C. Ambrosch-Draxl, F. P. Netzer, and M. G. Ramsey
     A momentum space view of the surface chemical bond
     Phys. Chem. Chem. Phys. 13, 3604 (2011). DOI
194. I. Salzmann, D. Nabok, M. Oehzelt, S. Duhm, A. Moser, G. Heimel, P. Puschnig, C. Ambrosch-Draxl, J. P. Rabe, and N. Koch
     Structure solution of the 6,13-pentacenequinone surface-induced polymorph by combining x-ray diffraction reciprocal-spacemapping and theoretical structure modeling
     Crystal Growth & Design 11, 600 (2011). DOI
195. K. Glantschnig and C. Ambrosch-Draxl
     Relativistic effects in the linear optical properties of Au, Pt, Pb, and W
     New J. Phys. 12, 103048 (2010). DOI
196. P. Sony, A. Shukla, and C Ambrosch-Draxl
     Energetics and electronic structure of phenyl-disubstituted polyacetylene: A first-principles study
     Phys. Rev. B 82, 035213 (2010). DOI
197. A. Alkauskas, S. Schneider, S. Sagmeister, C. Ambrosch-Draxl, and C. Hébert
     Theoretical analysis of the momentum-dependent loss function of bulk Ag
     Ultramicroscopy 110, 1081 (2010). DOI
198. A. Tkatchenko, L. Romaner, O. T. Hofmann, E. Zojer, C. Ambrosch-Draxl, and M. Scheffler
     The Role of van der Waals Interactions in Organic Adsorbates and Organic/Inorganic Interfaces
     MRS Bulletin 35, 435 (2010) (invited review). DOI
199. L. Romaner, C. Ambrosch-Draxl, and R. Pippan
     Effect of Rhenium on the Dislocation Core Structure in Tungsten
     Phys. Rev. Lett. 104, 195503 (2010). DOI
200. A. Loi, J. Gao, F. Cordella, P. Blondeau, E. Menna, B. Bŕrtovŕ, C. Hébert, S. Lazard, G. A. Bottone, M. Milko, and C. Ambrosch-Draxl
     Encapsulation of Conjugated Oligomers in Single Wall Carbon Nanotubes: Towards Nano-Hybrids for Photonic Devices
     Adv. Mater. 22, 1635 (2010). DOI
201. M. Chakraborty, J. Spitaler, P. Puschnig, and C. Ambrosch-Draxl
     ATAT@WIEN2k: An interface for cluster expansion based on the linearized augmented planewave method
     Comp. Phys. Commun. 181, 913 (2010). DOI
202. W. S. M. Werner, K. Glantschnig, and C. Ambrosch-Draxl
     Optical constants and inelastic electron scattering data for 17 elemental metals
     J. Phys. Chem. Ref. Data 38, 1013 (2009). DOI
203. M. Gmitra, S. Konschuh, C. Ertler, C. Ambrosch-Draxl, and J. Fabian
     Band-structure topologies of graphene: spin-orbit coupling effects from first principles
     Phys. Rev. B 80, 235431 (2009). DOI
204. C. Ambrosch-Draxl, D. Nabok, P. Puschnig, and C. Meisenbichler
     The role of polymorphism in organic films: The oligoacenes investigated from first principles
     New J. Phys. 11, 125010 (2009) (invited paper). DOI
205. J. Spitaler, E. Y. Sherman, and C. Ambrosch-Draxl
     Lattice vibrations in CaV₂O₅ and their manifestations: A theoretical study
     based on density functional theory
     New J. Phys. 11, 113009 (2009). DOI
206. P. Puschnig, S. Berkebile, A. J. Fleming, G. Koller, K. Emtsev, T. Seyller, J. D. Riley, C. Ambrosch-Draxl, F. P. Netzer, and M. G. Ramsey
     Reconstruction of Molecular Orbital Densities from Photoemission Data
     Science 326, 702 (2009). DOI
207. S. Berkebile, G. Koller, A. Fleming, P.Puschnig, C. Ambrosch-Draxl, K. Emtsev, T.Seyller, J. Riley, and M. Ramsey
     The electronic structure of pentacene revisited
     J. Electron. Spectrosc. Relat. Phenom. 174, 22 (2009). DOI
208. P. Puschnig and C. Ambrosch-Draxl
     Excitons in Organic Semiconductors
     C.R. Physique 10, 504 (2009) (invited review). DOI
209. E. Eidenberger, E. Stergar, H. Leitner, P. Staron, J. Spitaler, C. Ambrosch-Draxl, and H. Clemens
     Combined use of small-angle neutron scattering and atom probe tomography for the analysis of precipitates in a Fe-15 m% Co-25 m% Mo alloy
     Applied Physics A 97, 331 (2009). DOI
210. A. Eiguren, C.Ambrosch-Draxl, and P. M. Echenique
     Self-consistently renormalized quasiparticles under the electron-phonon interaction
     Phys. Rev. B 79, 245103 (2009). DOI
211. S. Sagmeister and C. Ambrosch-Draxl
     Time-dependent density functional theory versus Bethe-Salpeter equation: An all-electron study
     Phys. Chem. Chem. Phys. 11, 4451 (2009). DOI
212. L. Romaner, D. Nabok, P. Puschnig, E. Zojer, and C. Ambrosch-Draxl
     Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111), and Cu(111)
     New J. Phys. 11, 053010 (2009). DOI
213. S. Berkebile, G. Koller, P. Puschnig, C. Ambrosch-Draxl, F. Netzer, and M. G. Ramsey
     Angle-resolved photoemission of chain-like molecules: the electronic band structure of sexithiophene and sexiphenyl
     Appl. Phys. A 95, 101-105 (2009). DOI
214. W. Olovsson, I. Tanaka, P. Puschnig, and C. Ambrosch-Draxl
     Near-edge structures from first principles all-electron Bethe-Salpeter equation calculations
     J. Phys.: Condens. Matter 21, 104205 (2009). DOI
215. A. Moser, O. Werzer, H.-G. Flesch, M. Koini, D.-M. Smilgies, D. Nabok, P. Puschnig, C. Ambrosch-Draxl, M. Schiek, H.-G. Rubahn, and R. Resel
     Crystal structure determination from two-dimensional powders: a combined experimental and theoretical approach: The example para-cyano-quaterphenylene
     Eur. Phys. J. Special Topics 167, 59–-65 (2009). DOI
216. S. G. Ovchinnikov, V. A. Gavrichkov, M. M. Korshunov, E. I. Shneyder, I. A. Nekrasov, E. E. Kokorina, Z. V. Pchelkina, C. Ambrosch-Draxl, and J. Spitaler
     Multielectron approach to the electronic structure and mechanisms of superconductivity in high-Tc cuprates
     J. Mag. Mag. Mat. 321, 917 (2009). DOI
217. W. Olovsson, I. Tanaka, T. Mizoguchi, P. Puschnig, and C. Ambrosch-Draxl
     All-electron Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures
     Phys. Rev. B 79, 041102(R) (2009). DOI
218. P. Puschnig, D. Nabok, and C. Ambrosch-Draxl
     Toward an Ab-initio Describtion of Organic thin Film Growth
     Springer Series in Solid State Sciences 129, 3 (2009).
219. A. Eiguren and C. Ambrosch-Draxl
     Spin polarization and relativistic electronic structure of the 1x1 H/W(110) surface
     New J. Phys. 11, 013056 (2009). DOI
220. L. Romaner, G. Heimel, C. Ambrosch-Draxl, and E. Zojer
     The dielectric constant of self-assembled monolayers
     Adv. Func. Mat. 18, 3999 (2008); Correction: ibid 21, 3400 (2011). DOI
221. R. Gómez-Abal, X. Li, M. Scheffler, and C. Ambrosch-Draxl
     Influence of the Core-Valence Interaction and of the Pseudopotential Approximation on the Electron Self-Energy in Semiconductors
     Phys. Rev. Lett. 101, 106404 (2008). DOI
222. J. Spitaler, E. Y. Sherman, and C. Ambrosch-Draxl
     First-principles study of phonons, optical properties, and Raman spectra in MgV₂O₅
     Phys. Rev. B 78, 064304 (2008). DOI
223. A. Eiguren and C. Ambrosch-Draxl
     Wannier interpolation scheme for phonon-induced potentials: Application to bulk MgB₂, W, and the (1x1) H-covered W(110) surface
     Phys. Rev. B 78, 045124 (2008). DOI
224. A. Eiguren and C. Ambrosch-Draxl
     Complex Quasi-particle Band Structure Induced by Electron-Phonon Interaction: Band Splitting in the 1x1 Hydrogen Covered W(110) Surface
     Phys. Rev. Lett. 101, 036402 (2008). DOI
225. G. Hlawacek, P. Puschnig, P. Frank, A. Winkler, C. Ambrosch-Draxl, and C. Teichert
     Characterization of Step-Edge Barriers in Organic Thin-Film Growth
     Science 321, 108 (2008). DOI
226. D. Nabok, P. Puschnig, and C. Ambrosch-Draxl
     Cohesive and Surface Energies of π-Conjugated Organic Molecular Crystals
     Phys. Rev. B 77, 245316 (2008). DOI
227. W. S. M. Werner, M. R. Went, M. Vos, K. Glantschnig, and C. Ambrosch-Draxl
     Measurement and Density Functional Calculations of Optical Constants of Ag and Au from Infrared to VUV Wavelength
     Phys. Rev. B 77 161404(R), (2008). DOI
228. P. Puschnig and C. Ambrosch-Draxl
     First-principles approach to the understanding of π-conjugated organic semiconductors
     Chemistry Monthly (Invited Review) 139, 389 (2008). DOI
229. S. Berkebile, P. Puschnig, G. Koller, M. Oehzelt, F. P. Netzer, C. Ambrosch-Draxl, and M. G. Ramsey
     Electronic band structure of pentacene: An experimental and theoretical study
     Phys. Rev. B 77, 115312 (2008). DOI
230. C. Ambrosch-Draxl, T. Thonhauser, and E. Ya. Sherman
     The role of doping and pressure in Hg based high T_c cuprates
     Curr. Appl. Phys. 8, 149 (2008). DOI
231. D. Nabok, P. Puschnig, C. Ambrosch-Draxl, O. Werzer, R. Resel and D.-M. Smilgies
     Crystal and electronic structures of pentacene thin films from grazing-incidence x-ray diffraction and first-principles calculations
     Phys. Rev. B 76, 235322 (2007). DOI
232. P. Sony, P. Puschnig, D. Nabok and C. Ambrosch-Draxl
     Importance of Van der Waals Interaction for Organic Molecule / Metal Junctions: Adsorption of Thiophene on Cu(110) as a Prototype
     Phys. Rev. Lett. 99, 176401 (2007). DOI
233. G. Koller, S. Berkebile, M. Oehzelt, P. Puschnig, C. Ambrosch-Draxl, F. P. Netzer, and M. G. Ramsey
     Intra- and Intermolecular Band Dispersion in an Organic Crystal
     Science 317, 351 (2007). DOI pdf
234. C. Persson and C. Ambrosch-Draxl
     A full-band FPLAPW+kˇp-method for solving the Kohn-Sham equation
     Comp. Phys. Commun. 177, 280 (2007). DOI
235. S. Sharma, J. K. Dewhurst, C. Ambrosch-Draxl, N. Helbig, S. Kurth, S. Pittalis, S. Shallcross, L. Nordström, and E. K. U. Gross,
     First-principles Approach to Noncollinear Magnetism: Towards Spin Dynamics
     Phys. Rev. Lett. 98, 196405 (2007). DOI
236. J. Spitaler, E. Ya. Sherman, and C. Ambrosch-Draxl
     Zone-center phonons in NaV₂O₅: A comprehensive ab-initio study including
     Raman spectra and electron-phonon interaction
     Phys. Rev. B 75, 014302 (2007). DOI
237. C. Ambrosch-Draxl and E. Ya. Sherman
     The puzzling Hg family revisited: a comprehensive study based on density functional theory
     Iranian J. Phys. Res. 6, 103 (2006). pdf
238. P. Puschnig and C. Ambrosch-Draxl
     Atomistic Modeling of Optical Properties of Thin Films
     Adv. Eng. Mat. 8, 1151 (2006). DOI
239. C. Ambrosch-Draxl and E. Ya. Sherman
     Inhomogeneity effects in oxygen doped HgBa₂CuO₄
     Phys. Rev. B 74, 024503 (2006). DOI
240. C. Ambrosch-Draxl and J. O. Sofo
     Linear optical properties of solids within the full-potential linearized augmented planewave method
     Comp. Phys. Commun. 175, 1 (2006). DOI
241. C. Ambrosch-Draxl, S. Sagmeister, P. Puschnig, and K. Hummer
     Excitonic effects in molecular crystals built up by small molecules
     Chem. Phys. 325, 3 (2006). DOI
242. K. Hummer, P. Puschnig, S. Sagmeister, and C. Ambrosch-Draxl
     Ab-initio study on the excitonic binding energies in organic semiconductors
     Mod. Phys. Lett. B 20, 261 (2006). DOI
243. R. E. Alonso, S. Sharma, C. Ambrosch-Draxl, C. O. Rodriguez, and N. E. Christensen
     Linear and non-linear optical properties of Li under pressure
     Phys. Rev. B 73, 064101 (2006). DOI
244. G. Heimel, K. Hummer, C. Ambrosch-Draxl, W. Chunwachirasiri, M.J. Winokur, M. Hanfland, M. Oehzelt, A. Aichholzer, and R. Resel
     Phase transition and electronic properties of fluorene: A joint experimental and theoretical high pressure study
     Phys. Rev. B 73, 024109 (2006). DOI
245. K. Hummer and C. Ambrosch-Draxl
     Electronic properties of oligoacenes from first principles
     Phys. Rev. B 72, 205205 (2005). DOI
246. C. Battaglia, H. Cercellier, F. Clerc, L. Despont, M. G. Garnier, C. Koitzsch, P. Aebi, H. Berger, L. Forró, and C. Ambrosch-Draxl
     Fermi-surface-induced lattice distortion in NbTe₂
     Phys. Rev. B 72, 195114 (2005). DOI
247. S. Sharma, J. K. Dewhurst, and C. Ambrosch-Draxl
     All-electron Exact Exchange Treatment of Semiconductors: Effect of Core-valence Interaction on Band-gap and d-band Position
     Phys. Rev. Lett. 95, 136402 (2005). DOI
248. K. Ahn, R. K. Kremer, A. Simon, W. G. Marshall, P. Puschnig, and C. Ambrosch-Draxl
     Influence of Pressure on the Structure and Electronic Properties of the Layered Superconductor Y₂C₂I₂
     J. Phys.: Condens. Matter 17, S3121 (2005). DOI
249. R. Laskowski, N. E. Christensen, G. Santi, and C. Ambrosch-Draxl
     Bound excitons in GaN - an ab-initio study
     Phys. Rev. B 72, 035204 (2005). DOI
250. K. Hummer, C. Ambrosch-Draxl, G. Bussi, A. Ruini, M. J. Caldas, E. Molinari, R. Laskowski, and N. E. Christensen
     Ab-initio study of excitonic effects in conventional and organic semiconductors
     phys. stat. sol. (b) 242, 1754 (2005). DOI
251. K. Hummer and C. Ambrosch-Draxl
     Oligoacene exciton binding energies: Their dependence on molecular size
     Phys. Rev. B 71, 081202(R) (2005). DOI
252. F. Ladstädter, U. Hohenester, P. Puschnig, and C. Ambrosch-Draxl
     First-principles calculation of hot-electron scattering in metals
     Phys. Rev. B 70, 235125 (2004). DOI
253. J. Spitaler, E. Ya. Sherman, and C. Ambrosch-Draxl
     Raman scattering of vanadium ladder compounds from first principles
     phys. stat. sol. (c) 1, 3146 (2004). DOI
254. C. Koitzsch, J. Hayoz, M. Bovet, F. Clerc, L. Despont, C. Ambrosch-Draxl, and P. Aebi
     Fermi Surface Topology of Rare Earth Dihydrides
     Phys. Rev. B 70, 1651114 (2004). DOI
255. J. Spitaler, E. Ya. Sherman, C. Ambrosch-Draxl, and H. G. Evertz
     Optical properties, electron-phonon coupling and Raman scattering of vanadium ladder compounds
     Phys. Rev. B 70, 125107 (2004). DOI
256. S. Sharma, J. K. Dewhurst, and C. Ambrosch-Draxl
     Lithiation of InSb and Cu₂Sb: a theoretical investigation
     Phys. Rev. B 70, 104100 (2004). DOI
257. M. Aichhorn, M. Hohenadler, E. Ya. Sherman, J. Spitaler, C. Ambrosch-Draxl, and H. G. Evertz
     Charge ordering in quarter-filled ladder systems coupled to the lattice
     Phys. Rev. B 69, 245108 (2004). DOI
258. C. Ambrosch-Draxl, E. Ya. Sherman, H. Auer, and T. Thonhauser
     Pressure-induced hole doping in the Hg based cuprates
     Phys. Rev. Lett. 92, 187004 (2004). DOI
259. K. Hummer, P. Puschnig, and C. Ambrosch-Draxl
     On the Lowest Optical Excitations in Molecular Crystals: Bound Excitons versus Free Electron-Hole Pairs in Anthracene
     Phys. Rev. Lett. 92, 147402 (2004). DOI
260. C. Ambrosch-Draxl, E. Ya. Sherman, H. Auer, and T. Thonhauser
     First-principles study on the creation of holes in high T_c cuprates
     phys. stat. sol. 241, 1199 (2004). DOI
261. V. Bellini, F. Manghi, T. Thonhauser, and C. Ambrosch-Draxl
     Structure optimization effects on the electronic properties of Bi₂Sr₂CaCu₂O₈
     Phys. Rev. B 69, 184508 (2004). DOI
262. T. Thonhauser, H. Auer, E. Ya. Sherman, and C. Ambrosch-Draxl
     First-principles study of Hg based cuprates under pressure
     Phys. Rev. B 69, 104508 (2004). DOI
263. C. Ambrosch-Draxl, E. Ya. Sherman, H. Auer, and T. Thonhauser
     Hole doping and inhomogeneous charge distribution in high T_c cuprates investigated from first principles
     J. Supercond. 17, 215 (2004). DOI
264. V. Bellini, F. Manghi, and C. Ambrosch-Draxl
     First-principles study of the normal state electronic properties of the Bi₂Sr₂CaCu₂O₈ cuprate superconductor
     Materials Science & Engineering C 23/6-8, 855 (2004). DOI
265. J. Spitaler, E. Ya. Sherman, C. Ambrosch-Draxl, and H.- G. Evertz
     Optical properties and Raman scattering of vanadium ladder compounds
     Physica Scripta T109, 159 (2004). DOI
266. K. Hummer, P. Puschnig, and C. Ambrosch-Draxl
     Excitonic effects in anthracene under high pressure
     Physica Scripta T109, 152 (2004). DOI
267. S. Sharma and C. Ambrosch-Draxl
     Second-harmomic optical response from first-principles
     Physica Scripta T109, 128 (2004). DOI
268. C. Ambrosch-Draxl
     Augmented Planewave Methods
     Physica Scripta T109, 48 (2004). DOI
269. T. J. Scheidemantel, C. Ambrosch-Draxl, T. Thonhauser, J. V. Badding, and J. O. Sofo
     Transport Properties from First Principles Calculations
     Phys. Rev. B 68, 125210 (2003). DOI
270. F. Ladstädter, P. F. de Pablos, U. Hohenester, P. Puschnig, C. Ambrosch-Draxl, P. L. de Andres, F.-J. Garcia-Vidal, and F. Flores
     Accurate hot-electron lifetimes in metals: A combined ab-initio calculation and ballistic electron-emission-spectroscopy analysis
     Phys. Rev. B 68, 085107 (2003). DOI
271. G. Heimel, P. Puschnig, M. Oehzelt, K. Hummer, B. Koppelhuber-Bitschnau, F. Porsch, C. Ambrosch-Draxl, and R. Resel
     High pressure studies on the packing forces and intermolecular interaction in polyphenyls
     Mat. Res. Soc. Symp. Proc. 771, L7.22 (2003). DOI
272. M. Oehzelt, G. Heimel, R. Resel, P. Puschnig, K. Hummer, C. Ambrosch-Draxl, K. Takemura, and A. Nakayama
     The Crystal Structure of Anthracene upto 22 GPa: a X-ray Diffraction Study
     Mat. Res. Soc. Symp. Proc. 771, L7.11 (2003). DOI
273. P. F. de Pablos, P. L. de Andrés, F. Ladstädter, U. Hohenester, P. Puschnig, C. Ambrosch-Draxl, F.-J. Garcěa-Vidal, and F. Flores
     Ballistic Electron Emission Spectroscopy Used as a Tool for Determining Accurate Hot-Electron Lifetimes in Metals
     AIP Conference Proceedings 696, 829 (2003). DOI
274. J. K. Dewhurst, S. Sharma, C. Ambrosch-Draxl, and B. Johansson
     First-principles Calculation of Superconductivity in Hole-doped LiBC: T_c=65K
     Phys. Rev. B 68, 020504(R) (2003). DOI
275. S. Sharma, J. K. Dewhurst, and C. Ambrosch-Draxl
     Optical Response of Solid CO₂ as a Tool for the Determination of the High Pressure Phase
     Phys. Rev. B 68, 014111 (2003). DOI
276. M. Oehzelt, G. Heimel, R. Resel, P. Puschnig, K. Hummer, C. Ambrosch-Draxl, K. Takemura, and A. Nakayama
     High Pressure X-ray study on Anthracene
     J. Chem. Phys. 119, 1078 (2003). DOI
277. P. Puschnig, K. Hummer, C. Ambrosch-Draxl, G. Heimel, M. Oehzelt, and R. Resel
     Electronic, optical, and structural properties of oligophenylene molecular crystals under high pressure: an ab-initio investigation
     Phys. Rev. B 67, 235321 (2003). DOI
278. G. Heimel, P. Puschnig, M. Oehzelt, K. Hummer, B. Koppelhuber-Bitschnau, F. Porsch, C. Ambrosch-Draxl, and R. Resel
     Chain-length-dependent intermolecular packing in polyphenylenes: a high pressure study
     J. Phys.: Condens. Matter 15, 3375 (2003). DOI
279. K. Hummer, P. Puschnig, C. Ambrosch-Draxl, M. Oehzelt, and R. Resel
     Calculated Optical Absorption of Anthracene under High Pressure
     Synth. Met. 137, 935 (2003). DOI
280. M. Oehzelt, R. Resel, K. Hummer, P. Puschnig, C. Ambrosch-Draxl, and A. Nakayama
     X-ray diffraction study of anthracene under high pressure
     Synth. Met. 137, 913 (2003). DOI
281. P. Puschnig and C. Ambrosch-Draxl
     Excitonic effects in 3D-polyacetylene
     Synth. Met. 135-136, 415 (2003). DOI
282. K. Hummer, P. Puschnig, and C. Ambrosch-Draxl
     Ab-initio study of anthracene under high pressure
     Phys. Rev. B 67, 184105 (2003). DOI
283. S. Sharma, J. K. Dewhurst, and C. Ambrosch-Draxl
     Linear and second-order optical response of the III-V mono-layer superlattices
     Phys. Rev. B 67, 165332 (2003). DOI
284. T. Thonhauser and C. Ambrosch-Draxl
     Doping dependence of the electronic structure and the Raman-active modes in La_2-xBa_xCuO₄
     Phys. Rev. B 67, 134508 (2003). DOI
285. J. Spitaler, C. Ambrosch-Draxl, E. Nachbaur, F. Belaj, H. Gomm, and F. Netzer
     Bonding and physical properties of the scheelite type materials AgReO₄
     and NaReO₄
     Phys. Rev. B 67, 115127 (2003). DOI
286. P. Ravindran, A. Kjekshus, H. Fjellvĺg, P. Puschnig, C. Ambrosch-Draxl,
     L. Nordström, and B. Johansson
     Raman- and infrared-active phonons in superconducting and nonsuperconducting rare-earth transition-metal borocarbides from full-potential calculations
     Phys. Rev. B 67, 104507 (2003). DOI
287. C. Ambrosch-Draxl, P. Süle, H. Auer, and E. Y. Sherman
     Doping induced charge redistribution in the high temperature superconductor HgBa₂CuO_4+d
     Phys. Rev. B 67, 100505(R) (2003). DOI
288. P. Puschnig and C. Ambrosch-Draxl
     Optical absorption spectra of semiconductors and insulators including
     electron-hole correlations: An ab-initio study within the LAPW method
     Phys. Rev. B 66, 165105 (2002). DOI
289. T. Thonhauser, C. Ambrosch-Draxl, and D. J. Singh
     Stress and Pressure within the Linearized-Augmented Plane-Wave Method
     Solid State Commun. 124, 275 (2002). DOI
290. P. Puschnig and C. Ambrosch-Draxl
     Suppression of Electron-Hole Correlations in 3D Polymer Materials
     Phys. Rev. Lett. 89, 056405 (2002). DOI
291. G. Bussi, A. Ruini, E. Molinari, M. J. Caldas, P. Puschnig, and C. Ambrosch-Draxl
     Interchain interaction and Davydov splitting in polythiophene crystals: an ab initio approach
     Appl. Phys. Lett. 80, 4118 (2002). DOI
292. E. Ya. Sherman and C. Ambrosch-Draxl
     Probing electron-phonon coupling in high T_c superconductors by the
     site-selective isotope effect
     Eur. Phys. J. B 26, 323 (2002). DOI
293. J. Kunes, P. Novák, P. M. Oppeneer, C. König, U. Rüdiger, G. Güntherodt, and C. Ambrosch-Draxl
     The electronic structure of CrO₂ as deduced from its magneto-optical Kerr
     spectra
     Phys. Rev. B 65, 165105 (2002). DOI
294. E. Ya. Sherman, C. Ambrosch-Draxl, and O. V. Misochko
     Resonant electronic Raman scattering in high T_c superconductors
     Phys. Rev. B 65, 140510(R) (2002). DOI
295. M. Oehzelt, K. Weinmeier, G. Heimel, P. Puschnig, R. Resel, C. Ambrosch-Draxl, F. Porsch, and A. Nakayama
     Structural properties of anthracene under high pressure
     High Pressure Research, 22, 343 (2002). DOI
296. P. Puschnig, G. Heimel, K. Weinmeier, R. Resel, and C. Ambrosch-Draxl
     High pressure studies on the optical and electronic properties of para-terphenyl
     High Pressure Research 22, 105 (2002). DOI
297. C. Ambrosch-Draxl, H. Auer, R. Kouba, E. Ya. Sherman, P. Knoll, and M. Mayer
     Raman scattering in YBa₂Cu₃O₇: a comprehensive theoretical study in comparison with experiments
     Phys. Rev. B 65, 064501 (2002). DOI
298. R. Kouba, A. Taga, C. Ambrosch-Draxl, L. Nordström, and B. Johansson
     Phonons and electron-phonon interaction by linear-response theory within the full-potential linearized augmented planewave method
     Phys. Rev. B 64, 184306 (2001). DOI
299. K. Weinmeier, P. Puschnig, C. Ambrosch-Draxl, G. Heimel, E. Zojer, and
     R. Resel
     High pressure studies of polyaromatic molecular crystals: optical and electronic properties from first principles
     Mat. Res. Soc. Symp. Proc. 665, C8.20 (2001). DOI
300. G. Heimel, E. Zojer, R. Resel, P. Puschnig, K. Weinmeier, and C. Ambrosch-Draxl
     Structural properties of conjugated molecular crystals under high pressure
     Mat. Res. Soc. Symp. Proc. 665, C5.8 (2001). DOI
301. G. Heimel, Q. Cai, C. Martin, P. Puschnig, W. Graupner, C. Ambrosch-Draxl, M. Chandrasekhar, and G. Leising
     On the structure of oligophenyls
     Synth. Met. 119, 371 (2001). DOI
302. P. Puschnig and C. Ambrosch-Draxl
     Ab-initio study on the inter-molecular interactions in polythiophene
     Synth. Met. 119, 245 (2001). DOI
303. C. Ambrosch-Draxl, P. Puschnig, E. Zojer, and G. Leising
     Doping effects on the electronic and structural properties of poly(para-phenylene) investigated from first principles
     Synth. Met. 119, 211 (2001). DOI
304. P. Puschnig, C. Ambrosch-Draxl, R. W. Henn, and A. Simon
     Electronic properties and Raman spectra of rare-earth carbide halides
     investigated from first principles
     Phys. Rev. B 64, 024519-1 (2001). DOI
305. S. Monastra, F. Manghi, and C. Ambrosch-Draxl
     Role of electron-electron correlation in valence states of YBa₂Cu₃O₇: low energy excitations and Fermi surface
     Phys. Rev. B, 64, 020507(R) (2001). DOI
306. E. Ya. Sherman, C. Ambrosch-Draxl, P. Lemmens, G. Güntherodt, and P. H. M. Loosdrecht
     Charge kinks as Raman scatterers in quater-filled ladders
     Phys. Rev. B 63, 224305 (2001). DOI
307. P. Puschnig, C. Ambrosch-Draxl, G. Heimel, E. Zojer, R. Resel, G. Leising,
     M. Kriechbaum, and W. Graupner
     Pressure Studies on the Intermolecular Interactions in Biphenyl
     Synth. Met. 116, 327 (2001). DOI
308. G. Heimel, P. Puschnig, Q. Cai, C. Martin, E. Zojer, W. Graupner, M. Chandrasekhar, H. R. Chandrasekhar, C. Ambrosch-Draxl, and G. Leising
     High Pressure Raman Studies on the Structural Conformation of Oligophenyls
     Synth. Met. 116, 163 (2001). DOI
309. P. Knoll, C. Ambrosch-Draxl, and H. Auer
     Ab-initio calculations of Raman efficiencies
     Proc. of the 17^th Int. Conference on Raman Spectroscopy, Beijing, p. 128 (2000), Wiley and Sons Ltd.
310. E. Ya. Sherman and C. Ambrosch-Draxl
     Multiband electron-phonon coupling in the cuprates: phonon Raman scattering and charge fluctuations
     Phys. Rev. B 62, 9713 (2000). DOI
311. E. Ya. Sherman and C. Ambrosch-Draxl
     Resonant electronic Raman scattering in cuprate planes
     Solid State Commun. 115, 669 (2000). DOI
312. M. G. Stachiotti, C. O. Rodriguez, C. Ambrosch-Draxl, and N. E. Christensen
     Electronic structure and ferroelectricity in SrBi₂Ta₂O₉
     Phys. Rev. B 61, 14434 (2000). DOI
313. E. Y. Sherman and C. Ambrosch-Draxl
     Raman Intensity in HTSC: Role of the States Near the Fermi Surface
     Physica C 341-348, 2267 (2000). DOI
314. P. Puschnig and C. Ambrosch-Draxl
     First-Principles Raman Studies on Rare-Earth Carbide Halides
     Physica C 341-348, 2261 (2000). DOI
315. H. Auer, C. Ambrosch-Draxl, E. Y. Sherman, and R. Kouba
     Theory of Isotope Effects in Raman Spectra of YBa₂Cu₃O₇
     Physica C 341-348, 2247 (2000). DOI
316. H. Auer, R. Kouba, and C. Ambrosch-Draxl
     First Principles Raman Studies on YBa₂Cu₃O₇
     Physica C 341-348, 2245 (2000). DOI
317. C. Ambrosch-Draxl, Pavel A. Korzhavyi, and B. Johansson
     First-Principles Study of Oxygen Ordering in YBa₂Cu₃O_7-x
     Physica C 341-348, 1997 (2000). DOI
318. T. Thonhauser and C. Ambrosch-Draxl
     Effect of Ba-Doping on Zone Boundary Phonons in La₂Cu0₄
     Physica C 341-348, 281 (2000). DOI
319. E. Ya. Sherman and C. Ambrosch-Draxl
     Resonant Raman scattering in the superconducting cuprates: frozen-phonon versus perturbational approach
     Eur. Phys. J. B 16, 251 (2000). DOI
320. T. Nautiyal, S. Auluck, P. Blaha, and C. Ambrosch-Draxl
     Electronic Structure and Optical Properties of ThPd₃ and UPd₃
     Phys. Rev. B 62, 15547 (2000). DOI
321. S.-C. Yang, W. Graupner, S. Guha, P. Puschnig, C. Martin, H. R. Chandrasekhar, M. Chandrasekhar, G. Leising, C. Ambrosch-Draxl, and U. Scherf
     Geometry Dependent Electronic Properties of Highly Fluorescent Conjugated Molecules.
     Phys. Rev. Lett. 85, 2388 (2000). DOI
322. M. G. Stachiotti, C. O. Rodriguez, C. Ambrosch-Draxl, and N. E. Christensen
     First-principles investigation of SrBi₂Ta₂O₉
     Ferroelectrics 237, 49 (2000). DOI
323. R. Kouba, C. Ambrosch-Draxl, P. Korzhavyi, and B. Johansson
     First-principles investigations of structural properties, phonons, and vacancy ordering in YBa₂Cu₃0_7-x.
     Proceedings of the First Regional Conference on Magnetic and Superconducting Materials (MSM99),Tehran, Eds. M. Akhavan, J. Jensen, and K. Kitazawa, World Scientific, p. 259 (2000).
324. E. Zojer, N. Koch, P. Puschnig, F. Meghdadi, A. Niko, R. Resel, C. Ambrosch-Draxl, M. Knupfer, J. Fink, J.L. Brédas, and G. Leising
     Structure, morphology and optical properties of highly ordered films of para-sexiphenyl.
     Phys. Rev. B 61, 16 538 (2000). DOI
325. C. Ambrosch-Draxl and R. Kouba
     Pressure study of crystal structure, phonons, and electronic properties of YBa₂Cu₃0₇.
     J. Low Temp. Phys. 117, 443 (1999). DOI
326. P. Korzhavyi, C. Ambrosch-Draxl, and B. Johansson
     Ab initio study of the vacancy ordering in YBa₂Cu₃0_7-x.
     J. Low Temp. Phys. 117, 395 (1999). DOI
327. S.-Ch. Yang, W. Graupner, S. Guha, P. Puschnig, Ch. Martin, H. R. Chandrasekhar, M. Chandrasekhar, G. Leising, and C. Ambrosch-Draxl
     Influence of Molecular Geometry on the Photoexcitations of Highly Emissive Organic Semiconductors.
     SPIE Proceedings 3797, 26 (1999). DOI
328. I. I. Mazin, D. J. Singh, and C. Ambrosch-Draxl
     Transport, optical and electronic properties of the half metal CrO₂
     J. Appl. Phys. 85, 6220 (1999). DOI
329. R. Kouba, C. Ambrosch-Draxl and B. Zangger
     Structure optimization of YBa₂Cu₃0₇ and its influence on phonons and Fermi surface.
     Phys. Rev. B 60, 9321 (1999). DOI
330. S. Sharma, C. Ambrosch-Draxl, M. A. Kahn, P. Blaha, and S. Auluck
     Optical properties and band structure of 2H-WSe₂
     Phys. Rev. B 60, 8610 (1999). DOI
331. P. Puschnig and C. Ambrosch-Draxl
     Density functional study for the oligomers of poly(para-phenylene): band structures and dielectric tensors.
     Phys. Rev. B 60, 7891 (1999). DOI
332. S. Sharma, T. Nautiyal, G. S. Singh, S. Auluck, P. Blaha, and C. Ambrosch-Draxl
     Electronic structure of 1T-TiS₂
     Phys. Rev. B 59, 14833 (1999). DOI
333. C. Ambrosch-Draxl , P. Puschnig, R. Resel, and G. Leising
     Electronic properties of PPP oligomers investigated from first-principles
     Synth. Met. 101, 673 (1999). DOI
334. P. Puschnig, C. Ambrosch-Draxl, R. Resel, and G. Leising
     Calculated optical properties of PPP oligomers
     Synth. Met. 101, 671 (1999). DOI
335. A. Niko, E. Zojer, F. Meghdadi, C. Ambrosch-Draxl, and G. Leising
     Geometry dependent absorption and emission of para-hexaphenyl
     Synth. Met. 101, 662 (1999). DOI
336. I. I. Mazin, D. J. Singh, and C. Ambrosch-Draxl
     Transport, optical and electronic properties of the half-metal CrO₂
     Phys. Rev.B 59, 411 (1999). DOI
337. R. Kouba and C. Ambrosch-Draxl
     Investigation of A_1g phonons in YBa₂Cu₃0₇ by means of linearized-augmented-plane-wave atomic-force calculations
     Phys. Rev. B 56, 14 766 (1997). DOI
338. B. Zangger and C. Ambrosch-Draxl
     Geometry effects on the electronic and optical properties of YBa₂Cu₃O₇
     Z. Phys. B 104, 779 (1997). DOI
339. R. Kouba and C. Ambrosch-Draxl
     Volume dependence of the A_1g phonons in YBa₂Cu₃O₇
     Z. Phys. B 104, 777 (1997). DOI
340. C. Ambrosch-Draxl, R. Kouba and P. Knoll
     First-principles band-structure calculations as a tool for the quantitative
     interpretation of Raman spectra of high temperature superconductors
     Z. Phys. B 104, 687 (1997). DOI
341. B. Zangger and C. Ambrosch-Draxl
     Fermi surface analysis of YBa₂Cu₃0₇ by full-potential LAPW calculations
     Physica C 282-287, 1635 (1997). DOI
342. R. Kouba and C. Ambrosch-Draxl
     Theoretical investigations of structural and vibronic properties of YBa₂Cu₃0₇ by first-principles atomic-force calculations
     Physica C 282-287, 1637 (1997). DOI
343. C. Ambrosch-Draxl and R. Abt
     Optical properties of Poly(p-phenylene-vinylene) from first-principles calculations
     Synth. Met. 85, 1099 (1996). DOI
344. R. Kouba, R. Abt and C. Ambrosch-Draxl
     A_1g phonons in YBa₂Cu₃O₇ by first-principles atomic-force calculations
     Czech. J. Phys. 46, Suppl. 2, 923 (1996). DOI
345. A. Niko, F. Meghdadi, C. Ambrosch-Draxl, P. Vogl, and G. Leising
     Optical Absorbance of Oriented Thin Films
     Synth. Met. 76, 177 (1996). DOI
346. B. Kohler, S. Wilke, M. Scheffler, R. Kouba and C. Ambrosch-Draxl
     Force calculation and atomic-structure optimization for the full-potential
     linearized augmented plane-wave code WIEN
     Comp. Phys. Commun. 94, 31-47 (1996). DOI
347. R. Abt, R. Kouba, and C. Ambrosch-Draxl
     Electronic properties of YBa₂Cu₃O_6.5 compared to YBa₂Cu₃O₇
     in Anharmonic Properties of High-T_c Cuprates,
     Eds. D. Mihailovic, G. Ruani, E. Kalids, and K. A. Müller,
     World Scientific, Singapur, 236-239 (1995).
348. P. Knoll and C. Ambrosch-Draxl
     Raman scattering of atomic vibrations in anharmonic potentials
     in Anharmonic Properties of High-T_c Cuprates,
     Eds. D. Mihailovic, G. Ruani, E. Kalids, and K. A. Müller,
     World Scientific, Singapur, 220-227 (1995).
349. C. Ambrosch-Draxl, R. Abt and P. Knoll
     The role of the apex oxygen for the electronic properties of YBa₂Cu₃O₇ and its relation to Raman scattering
     in Anharmonic Properties of High-T_c Cuprates,
     Eds. D. Mihailovic, G. Ruani, E. Kalids, and K. A. Müller,
     World Scientific, Singapur, 236-239 (1995).
350. C. Ambrosch-Draxl, J. A. Majewski, P. Vogl, and G. Leising
     First principles studies of structural and optical properties of poly(para-phenylene)
     Phys. Rev. B 51, 9668-9676 (1995). DOI
351. C. Ambrosch-Draxl, J. A. Majewski, P. Vogl, G. Leising, R. Abt, and K. D. Aichholzer
     Optical and electronic properties of poly(para-phenylene) by first principles calculations and experimental results
     Synthetic Metals 69, 411-414 (1995). DOI
352. C. Ambrosch-Draxl, R. Abt, and R. Kouba
     Optical properties of YBa₂Cu₃O_7-x determined from full potential LAPW calculations
     Physica C 235-240,  2119 (1994). DOI
353. P. Knoll, C. Ambrosch-Draxl, M. Mayer, R. Abt, and E. Holzinger-Schweiger
     First principles calculation of the Raman spectrum related to the apical oxygen vibration in YBa₂Cu₃O₇
     Physica C 235-240, 2117 (1994). DOI
354. C. Ambrosch-Draxl, P. Knoll, R. Abt, M. Mayer, and E. Holzinger-Schweiger
     Ab-initio calculation of fundamental and overtone Raman-spectra Proceedings of the XIV. International Conference of Raman Spectroscopy,
     Eds. N. T. Yu and X. Y. Li, (Additional Volume), 95-96 (1994).
355. C. Ambrosch-Draxl
     Anharmonic effects related to the apical oxygen vibration in YBa₂Cu₃0₇ by LAPW calculations
     Proceedings of the second international workshop on Phase separation in
     Cuprate Superconductors, Cottbus, Germany, Eds. E. Sigmund and K. A. Müller, Springer Verlag, Berlin, p. 360-364 (1994). DOI
356. C. Ambrosch-Draxl, P. Blaha, and K. Schwarz
     Electronic structure of PrBa₂Cu₃O₇ from LAPW band structure calculations
     J. Phys.: Condens. Matter 6, 2347-2356 (1994). DOI
357. C. Ambrosch-Draxl and P. Knoll
     Lattice dynamical potential of the apical oxygen in YBa₂Cu₃O₇
     Physica B 194-196, 2091-2092 (1994). DOI
358. R. Abt, C. Ambrosch-Draxl, and P. Knoll
     Optical response of high temperature superconductors by full potential LAPW band structure calculations
     Physica B 194-196, 1451(1994). DOI
359. C. Ambrosch-Draxl, P. Blaha, and K. Schwarz
     Electric field gradient calculations for PrBa₂Cu₃O₇
     in Electronic Properties of High Temperature Superconductors,
     Springer Series in Solid-State Sciences 113, 430-433 (1993). DOI
360. C. Ambrosch-Draxl, P. Blaha, and K. Schwarz
     Electronic structure of YBa₂Cu₄O₈ compared to YBa₂Cu₃O₇
     in Physics and Materials Sciences of High Temperature Superconductors, II, Eds. R. Kossowsky, B. Raveau, D. Wohlleben and S. K. Patapis,
     NATO ASI Series E, Vol. 209, Kluwer Academic Publishers, 365-379 (1992). DOI
361. C. Ambrosch-Draxl, P. Blaha, and K. Schwarz
     Electronic structure and electric field gradients for YBa₂Cu₄O₈ from density functional calculations
     Phys. Rev. B 44, 5141-5147 (1991). DOI
362. Claudia Ambrosch-Draxl and K. Schwarz
     Local-Spin-Density Calculations of Antiferromagnetic YBa₂Cu₃O₆ and La₂CuO₄
     Solid State Commun. 77, 45-48 (1991). DOI
363. C. Ambrosch-Draxl, P. Blaha and K. Schwarz
     Charge distribution and electric field gradient calculations for YBa₂Cu₃O_7-x
     in Electronic Properties of High Temperature Superconductors and Related Compounds, Springer Series in Solid-State Sciences 99, 338-342 (1990). pdf
364. K. Schwarz, P. Blaha, and C. Ambrosch-Draxl
     Charge distribution and electric field gradients in YBa₂Cu₃O₇ by band structure calculations
     Int. J. Quantum Chem. 38, 339-347 (1990). DOI
365. C. Ambrosch-Draxl, P. Blaha, and K. Schwarz
     Calculation of EFGs in high Tc superconductors
     Hyp. Int. 61, 1117-1120 (1990). DOI
     
366. K. Schwarz, C. Ambrosch-Draxl, and P. Blaha
     Charge distribution and electric field gradients in YBa₂Cu₃O_7-x
     Phys. Rev. B 42, 2051 (1990). DOI
367. C. Ambrosch-Draxl, P. Blaha and K. Schwarz
     Electric field gradients calculation for YBa₂Cu₃O_7-x
     Physica C 162-164, 1353 (1989). DOI
368. C. Ambrosch-Draxl, P. Blaha, and K. Schwarz
     Electric-field gradients calculation for YBa₂Cu₃O_7-x
     J. Phys.: Condens. Matter 1, 4491 (1989) (Letter to the Editor). DOI
369. P. Blaha, P. Sorantin, C. Ambrosch, and K. Schwarz
     Calculation of the electric field gradient tensor from energy band structures
     Hyp. Int. 51, 917-924 (1989). DOI