List of publications

 Peer-reviewed publications

1. A. Roy et al.
   From Knowledge to Action: Outcomes of the 2025 Large Language Model (LLM) Hackathon for Applications in Materials Science and Chemistry
   Preprint (2026). DOI arXiv 
2. E. Richter, B. Maurer, and C. Draxl
   First-principles description of pumped inelastic X-ray scattering: example of K-edge RIXS in graphite
   Preprint (2026). DOI  arXiv  data
3. M. Malvestuto, A. Caretta, S. Laterz, R. Bhardwaj, B. Volpato, E. Babici, C. A. Brondin, M. Manfredda,
   A. Simoncig, M. Zangrando, A. Demidovich, P. Susnjar, E. M. Allaria, A. D. Brynes, D. Garzella, L. Giannessi, P. Rebernik Ribic, F. Sottocorona,
   M. Zamolo, A. Hervat, A. Gessini, F. Parmigiani, D. Novko, E. Richter, B. Maurer, and C. Draxl
   Ultrafast RIXS of orbital-resolved valence-band reshaping in photoexcited graphite
   Preprint (2026). DOI  data
4. 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 
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. 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
   Advanced Science (2026); in print. DOI  arXiv
8. R. Mozumder, L. Pielsticker, M. Kühbach, A. Albino, F. Dobener, S. Shabih, J. Márquez Prieto, S. Brockhauser, C. Draxl, C. Koch, and H. Weber
   nyaml: Format Converter for the NeXus Data Model
   J. Open Source Softw. 11, 10231 (2026). DOI  
9. D. T. Speckhard, M. Kuban, C. T. Koch, J. F. Rudzinski, and C. Draxl
   Workflows in materials science
   in Workflow Systems for Large-Scale Scientific Data Analysis, edited by U. Leser, M. Hilbrich, S. Wilkinson, and R. Ferreira da
   Silva, ISBN 978-3-98781-067-1, Berlin University Press (2026). DOI  ChemRxiv
10. L. Qiao, R. Rodrigues Pela, and C. Draxl
    First-principles approach to ultrafast pump-probe spectroscopy in semiconductors
    npj Comput. Mater. 12, 179 (2026). DOI  arXiv  data
11. 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. DOI  arXiv 
12. 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 10, 043603 (2026). DOI  arXiv  data  Editors' Suggestion
13. 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. 9, 225 (2026). DOI  ChemRxiv 
14. 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
15. B. Maurer and C. Draxl
    Low scaling BSE implementation in the exciting code
    J. Open Source Softw. 11 8866 (2026). DOI
16. 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
17. 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
18. 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
19. 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
20. 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
21. 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
22. A. Stroth, C. Draxl, and S. Rigamonti
    Cluster expansion toward nonlinear modeling and classification
    Phys. Rev. Research 7, 033091 (2025). DOI  arXiv  data  data
23. 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
24. 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
25. 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
26. 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
27. 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
28. 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
29. 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
30. 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
31. 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
32. 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
33. 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
34. 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
35. 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
36. 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
37. 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
38. C. Draxl and C. Cocchi
    exciting core-level spectroscopy
    Int. Tab. Cryst. 1, 739 (2024). DOI  arXiv  data
39. 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
40. 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
41. N. H. Protik and C. Draxl 
    Beyond the Tamura model of the phonon-isotope scattering
    Phys. Rev. B 109, 165201 (2024). DOI  arXiv  data 
42. 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
43. 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
44. 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
45. 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
46. 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
47. 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
48. 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
49. 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
50. 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
51. 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
52. 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
53. 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
54. 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
55. 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
56. 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
57. 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
58. 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
59. 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
60. 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
61. 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
62. 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  
63. A. M. Teale, et al.
    DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
    PCCP 47 (2022). DOI  ChemRxiv
64. 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)
65. 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
66. C. Vorwerk, F. Sottile, and C. Draxl 
    All-electron many-body approach to resonant inelasticx-ray scattering
    PCCP 24, 17439 (2022). DOI  arXiv  data
67. R. Rodrigues Pela and C. Draxl
    Ehrenfest dynamics implemented in the all-electron package exciting
    Electronic Structure 4, 037001 (2022). DOI  arXiv  data
68. 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
69. 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
70. 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
71. 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
72. 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
73. 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
74. 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
75. 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
76. 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
77. 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
78. 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
79. L. Schmidt-Mende, et al.
    Roadmap on Organic-inorganic hybrid perovskite semiconductors and devices 
    APL Mater. 9, 109202 (2021). DOI
80. 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
81. C. W. Andersen et al.
    OPTIMADE: an API for exchanging materials data
    Sci. Data 8, 217 (2021). DOI  arXiv
82. 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
83. 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
84. 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
85. 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
86. 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
87. 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
88. 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
89. 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
90. 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
91. 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
92. 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 
93. 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
94. 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
95. 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
96. 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
97. 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
98. J. Kim, A. Gulans, and C. Draxl
    Robust mixing in self-consistent linearized augmented planewave calculations
    Electronic Structure 2, 037001 (2020). DOI  arXiv  data
99. 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
100. 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
101. 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
102. 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
103. 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
104. 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
105. 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
106. 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
107. 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
108. 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
109. 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
110. 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
111. 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
112. 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
113. C. Draxl and M. Scheffler
     The NOMAD Laboratory: From Data Sharing to Artificial Intelligence
     J. Phys. Mater. 2, 036001 (2019). DOI
114. 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
115. 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
116. F. Caruso, M. Troppenz, S. Rigamonti, and C. Draxl
     Thermally enhanced Fröhlich coupling in SnSe
     Phys. Rev. B 99, 081104(R) (2019). DOI  data
117. 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
118. 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 
119. 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
120. 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
121. 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
122. C. Draxl and M. Scheffler
     NOMAD: The FAIR Concept for Big-Data-Driven Materials Science
     MRS Bulletin 43, 676 (2018). DOI  arXiv
123. 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
124. 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
125. 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
126. 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
127. 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
128. A. Gulans, A. Kozhevnikov, and C. Draxl
     Microhartree precision in density functional theory calculations
     Phys. Rev. B 97, 161105(R) (2018). DOI  arXiv  data
129. 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
130. 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
131. 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
132. 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
133. 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
134. C. Draxl, F. Illas, and M. Scheffler
     Open data settled in materials theory
     Nature 548, 523 (2017). DOI Correspondence to DOI
135. 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
136. 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
137. 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
138. 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
139. 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
140. 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 
141. 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
142. 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
143. 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
144. 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
145. 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
146. 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
147. U. Hohenester and C. Draxl
     Ab initio approach for gap plasmonics
     Phys. Rev. B 94, 165418 (2016). DOI
148. 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
149. 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
150. 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
151. 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
152. 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
153. 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
154. K. Lejaeghere et al.
     Reproducibility in density-functional theory calculations of solids
     Science 351, aad3000 (2016). DOI  data
155. 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
156. 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
157. 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
158. 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
159. 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
160. 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
161. 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
162. 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
163. 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
164. 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
165. 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
166. C. Draxl, D. Nabok, and K. Hannewald
     Organic/inorganic hybrid materials: Challenges for ab initio methodology
     Acc. Chem. Res. 47, 3225 (2014). DOI
167. 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
168. 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
169. 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
170. 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
171. 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
172. 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
173. 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
174. H. Gholizadeh, P. Puschnig, and C. Draxl
     The influence of interstitial carbon on the γ-surface in austenite
     Acta Mat. 61, 341 (2013). DOI
175. 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
176. 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
177. 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
178. 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
179. 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
180. 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
181. 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
182. 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
183. 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
184. 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
185. 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
186. 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
187. 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
188. 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
189. 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
190. 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
191. 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
192. 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
193. 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
194. 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
195. 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
196. 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
197. 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
198. 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
199. 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
200. 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
201. 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
202. 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
203. 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
204. 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
205. 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
206. 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
207. 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
208. 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
209. 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
210. 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
211. 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
212. P. Puschnig and C. Ambrosch-Draxl
     Excitons in Organic Semiconductors
     C.R. Physique 10, 504 (2009) (invited review). DOI
213. 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
214. 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
215. 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
216. 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
217. 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
218. 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
219. 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
220. 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
221. 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
222. 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).
223. 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
224. 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
225. 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
226. 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
227. 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
228. 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
229. 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
230. 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
231. 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
232. 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
233. 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
234. 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
235. 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
236. 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
237. 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
238. 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
239. 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
240. 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
241. 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
242. P. Puschnig and C. Ambrosch-Draxl
     Atomistic Modeling of Optical Properties of Thin Films
     Adv. Eng. Mat. 8, 1151 (2006). DOI
243. C. Ambrosch-Draxl and E. Ya. Sherman
     Inhomogeneity effects in oxygen doped HgBa₂CuO₄
     Phys. Rev. B 74, 024503 (2006). DOI
244. 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
245. 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
246. 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
247. 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
248. 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
249. K. Hummer and C. Ambrosch-Draxl
     Electronic properties of oligoacenes from first principles
     Phys. Rev. B 72, 205205 (2005). DOI
250. 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
251. 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
252. 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
253. 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
254. 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
255. K. Hummer and C. Ambrosch-Draxl
     Oligoacene exciton binding energies: Their dependence on molecular size
     Phys. Rev. B 71, 081202(R) (2005). DOI
256. 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
257. 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
258. 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
259. 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
260. S. Sharma, J. K. Dewhurst, and C. Ambrosch-Draxl
     Lithiation of InSb and Cu₂Sb: a theoretical investigation
     Phys. Rev. B 70, 104100 (2004). DOI
261. 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
262. 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
263. 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
264. 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
265. 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
266. 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
267. 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
268. 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
269. 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
270. K. Hummer, P. Puschnig, and C. Ambrosch-Draxl
     Excitonic effects in anthracene under high pressure
     Physica Scripta T109, 152 (2004). DOI
271. S. Sharma and C. Ambrosch-Draxl
     Second-harmomic optical response from first-principles
     Physica Scripta T109, 128 (2004). DOI
272. C. Ambrosch-Draxl
     Augmented Planewave Methods
     Physica Scripta T109, 48 (2004). DOI
273. 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
274. 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
275. 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
276. 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
277. 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
278. 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
279. 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
280. 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
281. 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
282. 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
283. 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
284. 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
285. P. Puschnig and C. Ambrosch-Draxl
     Excitonic effects in 3D-polyacetylene
     Synth. Met. 135-136, 415 (2003). DOI
286. K. Hummer, P. Puschnig, and C. Ambrosch-Draxl
     Ab-initio study of anthracene under high pressure
     Phys. Rev. B 67, 184105 (2003). DOI
287. 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
288. 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
289. 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
290. 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
291. 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
292. 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
293. 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
294. P. Puschnig and C. Ambrosch-Draxl
     Suppression of Electron-Hole Correlations in 3D Polymer Materials
     Phys. Rev. Lett. 89, 056405 (2002). DOI
295. 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
296. 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
297. 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
298. 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
299. 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
300. 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
301. 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
302. 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
303. 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
304. 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
305. 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
306. P. Puschnig and C. Ambrosch-Draxl
     Ab-initio study on the inter-molecular interactions in polythiophene
     Synth. Met. 119, 245 (2001). DOI
307. 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
308. 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
309. 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
310. 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
311. 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
312. 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
313. 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.
314. 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
315. E. Ya. Sherman and C. Ambrosch-Draxl
     Resonant electronic Raman scattering in cuprate planes
     Solid State Commun. 115, 669 (2000). DOI
316. 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
317. 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
318. P. Puschnig and C. Ambrosch-Draxl
     First-Principles Raman Studies on Rare-Earth Carbide Halides
     Physica C 341-348, 2261 (2000). DOI
319. 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
320. H. Auer, R. Kouba, and C. Ambrosch-Draxl
     First Principles Raman Studies on YBa₂Cu₃O₇
     Physica C 341-348, 2245 (2000). DOI
321. 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
322. T. Thonhauser and C. Ambrosch-Draxl
     Effect of Ba-Doping on Zone Boundary Phonons in La₂Cu0₄
     Physica C 341-348, 281 (2000). DOI
323. 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
324. 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
325. 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
326. M. G. Stachiotti, C. O. Rodriguez, C. Ambrosch-Draxl, and N. E. Christensen
     First-principles investigation of SrBi₂Ta₂O₉
     Ferroelectrics 237, 49 (2000). DOI
327. 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).
328. 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
329. 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
330. 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
331. 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
332. 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
333. 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
334. 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
335. 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
336. 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
337. 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
338. P. Puschnig, C. Ambrosch-Draxl, R. Resel, and G. Leising
     Calculated optical properties of PPP oligomers
     Synth. Met. 101, 671 (1999). DOI
339. 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
340. 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
341. 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
342. B. Zangger and C. Ambrosch-Draxl
     Geometry effects on the electronic and optical properties of YBa₂Cu₃O₇
     Z. Phys. B 104, 779 (1997). DOI
343. R. Kouba and C. Ambrosch-Draxl
     Volume dependence of the A_1g phonons in YBa₂Cu₃O₇
     Z. Phys. B 104, 777 (1997). DOI
344. 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
345. B. Zangger and C. Ambrosch-Draxl
     Fermi surface analysis of YBa₂Cu₃0₇ by full-potential LAPW calculations
     Physica C 282-287, 1635 (1997). DOI
346. 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
347. C. Ambrosch-Draxl and R. Abt
     Optical properties of Poly(p-phenylene-vinylene) from first-principles calculations
     Synth. Met. 85, 1099 (1996). DOI
348. 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
349. A. Niko, F. Meghdadi, C. Ambrosch-Draxl, P. Vogl, and G. Leising
     Optical Absorbance of Oriented Thin Films
     Synth. Met. 76, 177 (1996). DOI
350. 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
351. 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).
352. 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).
353. 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).
354. 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
355. 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
356. 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
357. 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
358. 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).
359. 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
360. 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
361. C. Ambrosch-Draxl and P. Knoll
     Lattice dynamical potential of the apical oxygen in YBa₂Cu₃O₇
     Physica B 194-196, 2091-2092 (1994). DOI
362. 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
363. 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
364. 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
365. 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
366. Claudia Ambrosch-Draxl and K. Schwarz
     Local-Spin-Density Calculations of Antiferromagnetic YBa₂Cu₃O₆ and La₂CuO₄
     Solid State Commun. 77, 45-48 (1991). DOI
367. 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
368. 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
369. C. Ambrosch-Draxl, P. Blaha, and K. Schwarz
     Calculation of EFGs in high Tc superconductors
     Hyp. Int. 61, 1117-1120 (1990). DOI
     
370. 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
371. C. Ambrosch-Draxl, P. Blaha and K. Schwarz
     Electric field gradients calculation for YBa₂Cu₃O_7-x
     Physica C 162-164, 1353 (1989). DOI
372. 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
373. 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