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People currently working in our group:

Claudia Draxl
Benedikt Maurer
Hannah Kleine
Olga Turkina
Pasquale Pavone
Santiago Rigamonti
Sven Lubeck
Tim Bechtel
Konstantin Lion
Martin Kuban
Sebastian Tillack
Daniel Speckhard
Mao Yang
Cecilia Vona
Peter Weber
Ignacio Gonzalez
Fabian Peschel
Lu Qiao
Nakib Protik
Manoar Hossain
Mara Voiculescu
Elisa Stephan
Adam Newton
  • Claudia Draxl
  • Benedikt Maurer
  • Hannah Kleine
  • Olga Turkina
  • Pasquale Pavone
  • Santiago Rigamonti
  • Sven Lubeck
  • Tim Bechtel
  • Konstantin Lion
  • Martin Kuban
  • Sebastian Tillack
  • Daniel Speckhard
  • Mao Yang
  • Cecilia Vona
  • Peter Weber
  • Ignacio Gonzalez
  • Fabian Peschel
  • Lu Qiao
  • Nakib Protik
  • Manoar Hossain
  • Mara Voiculescu
  • Elisa Stephan
  • Adam Newton

 

List of publications

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 Peer-reviewed publications

  1. M Schebeck, P. Pavone, C. Draxl, and F. Caruso
    Phonon-mediated renormalization of exciton energies and absorption spectra in polar semiconductors
    preprint. DOI  arXiv  data
  2. T. Bechtel, D. Speckhard, J. Godwin, and C. Draxl
    Band-gap regression with architecture-optimized message-passing neural networks
    preprint. DOI  arXiv
  3. 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
    preprint. DOI  arXiv
  4. A. Gulans and C. Draxl
    Influence of spin-orbit coupling on chemical bonding
    preprint. DOI  arXiv  data
  5. M. Yang and C. Draxl
    Novel Approach to Structural Relaxation of Materials in Optically Excited States
    preprint. DOI  arXiv  data
  6. B. R. Green, M. Troppenz, S. Rigamonti, C. Draxl, and J. O. Sofo
    Memory function representation for the electrical conductivity of solids
    preprint. DOI  arXiv 
  7. P. Amsalem, J. Ma, T. Schultz, F. Caruso, D. Shin, A. Aljarb, E. Longhi, S. Barlow, S. R. Marder, C. Draxl, V. Tung, S. Park, and N. Koch
    Substrate-dependent sulfur-vacancy induced band structure renormalization and doping of monolayer MoS2 and WS2
    preprint. DOI  arXiv  data
  8. 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
  9. M. Kuban, S. Rigamonti, and C. Draxl
    MADAS - A Python framework for assessing similarity in materials-science data
    Digit. Discov. DOI  arXiV  data
  10. D. Speckhard, T. Bechtel, L. M. Ghiringhelli, M. Kuban, S. Rigamonti, and C. Draxl
    How big is Big Data?
    Faraday Discuss. DOI  arXiv
  11. 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 Comp. Mater. 10, 195 (2024). DOI  arXiv  data  data  Pi-k highlight
  12. Matthew L. Evans et al.
    Developments and applications of the OPTIMADE API for materials discovery, design, and data exchange
    Digital Discov. 3, 1509 DOI  arXiv
  13. 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
  14. 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
  15. C. Draxl and C. Cocchi
    exciting core-level spectroscopy
    Int. Tab. Cryst. 1, 739 (2024). DOI  arXiv  data
  16. 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
  17. 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
  18. N. H. Protik and C. Draxl 
    Beyond the Tamura model of the phonon-isotope scattering
    Phys. Rev. B 109, 165201 (2024). DOI  arXiv  data 
  19. 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 Comp. Mater. 10, 77 (2024). DOI  arXiv  data
  20. 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
  21. 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
  22. 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
  23. F. Meng, B. Maurer, F. Peschel, S. Selcuk, M. Hybertsen, X. Qu, C. Vorwerk, C., J. Vinson, 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. 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
  31. 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
  32. L. Kabalan, I. Kowalec, S. Rigamonti, M. Troppenz, C. Draxl, R. Catlow, and A. Logsdail
    Investigation of the Pd1-xZnx alloy phase diagram using ab initio modelling approaches
    J. Phys.: Condens. Matter 405, 402 (2023). DOI
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. 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 Phtonics 9, 3609 (2022). DOI  arXiv
  39. 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  
  40. A. M. Teale, et al.
    DFT Exchange: Sharing Perspectives on the Workhorse of Quantum Chemistry and Materials Science
    PCCP 47 (2022). DOI  ChemRxiv
  41. 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)
  42. 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
  43. C. Vorwerk, F. Sottile, and C. Draxl 
    All-electron many-body approach to resonant inelasticx-ray scattering
    PCCP 24, 17439 (2022). DOI  arXiv  data
  44. R. Rodrigues Pela and C. Draxl
    Ehrenfest dynamics implemented in the all-electron package exciting
    Electronic Structure 4, 037001 (2022). DOI  arXiv  data
  45. 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
  46. 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
  47. 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
  48. 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
  49. 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
  50. 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 Comp. Mater. 8, 69 (2022). DOI  arXiv  data
  51. 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
  52. 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
  53. 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
  54. W. Aggoune and C. Draxl
    Tuning two-dimensional electron (hole) gases at LaInO3/BaSnO3 interfaces: Impact of polar distortions, termination, and thickness
    npj Comp. Mater. 7, 174 (2021). DOI  arXiv  data
  55. 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
  56. L. Schmidt-Mende, et al.
    Roadmap on Organic-inorganic hybrid perovskite semiconductors and devices 
    APL Mater. 9, 109202 (2021). DOI
  57. 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
  58. C. W. Andersen et al.
    OPTIMADE: an API for exchanging materials data
    Sci. Data 8, 217 (2021). DOI  arXiv
  59. 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
  60. 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
  61. 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
  62. 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
  63. 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
  64. E. Shirley, J. Vinson, F. M. F. de Groot, H. Elnaggar, F. Frati, R. Wang, M. Delgado-Jaime, M. van Veenendaal, M. Haverkort, R. Green, Y. Kvashnin, A. Hariki,  H. Ramanantoanina, C. Daul, B. Delley, M. Odelius, M. Lundberg, O. Kuhn, S. Bokarev, K. Gilmore, M. Stener, G. Fronzoni, P. Decleva, P. Kruger, M. Retegan, J. Fernandez-Rodriguez, G. van der Laan, Y. Joly, C. Vorwerk, C. Draxl, J. Rehr, A. Tanaka, and H. Ikeno,
    2p x-ray absorption spectroscopy of 3d transition metal systems
    J. Elec. Spec. 249, 147061 (2021). DOI
  65. 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
  66. 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
  67. 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
  68. 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
  69. 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 
  70. 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
  71. 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
  72. 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
  73. 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
  74. 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
  75. J. Kim, A. Gulans, and C. Draxl
    Robust mixing in self-consistent linearized augmented planewave calculations
    Electronic Structure 2, 037001 (2020). DOI  arXiv  data
  76. 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
  77. 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
  78. 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
  79. 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
  80. 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
  81. 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
  82. 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
  83. 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
  84. 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
  85. 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
  86. 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
  87. 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
  88. 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
  89. 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
  90. C. Draxl and M. Scheffler
    The NOMAD Laboratory: From Data Sharing to Artificial Intelligence
    J. Phys. Mater. 2, 036001 (2019). DOI
  91. 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
  92. 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
  93. F. Caruso, M. Troppenz, S. Rigamonti, and C. Draxl
    Thermally enhanced Fröhlich coupling in SnSe
    Phys. Rev. B 99, 081104(R) (2019). DOI  data
  94. 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
  95. 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 
  96. 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
  97. 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
  98. 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
  99. C. Draxl and M. Scheffler
    NOMAD: The FAIR Concept for Big-Data-Driven Materials Science
    MRS Bulletin 43, 676 (2018). DOI  arXiv
  100. 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
  101. 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
  102. 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
    Nature Commun. 9, 2353 (2018). DOI
  103. 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
  104. 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
  105. A. Gulans, A. Kozhevnikov, and C. Draxl
    Microhartree precision in density functional theory calculations
    Phys. Rev. B 97, 161105(R) (2018). DOI  arXiv  data
  106. 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
  107. 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
  108. 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
  109. 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
  110. 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
  111. C. Draxl, F. Illas, and M. Scheffler
    Open data settled in materials theory
    Nature 548, 523 (2017). DOI Correspondence to DOI
  112. 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
  113. 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
  114. 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
  115. 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
  116. M. Troppenz, S. Rigamonti, and C. Draxl
    Predicting ground-state configurations and electronic properties of the thermoelectric clathrates Ba8AlxSi46-x and Sr8AlxSi46-x
    Chem. Mater. 29, 2414 (2017). DOI  arXiv  cover  data
  117. 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 
  118. 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
  119. 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
  120. 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
  121. 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
  122. 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
  123. 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
  124. U. Hohenester and C. Draxl
    Ab initio approach for gap plasmonics
    Phys. Rev. B 94, 165418 (2016). DOI
  125. 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
  126. 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
  127. 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
  128. 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
  129. 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
  130. 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
  131. K. Lejaeghere et al.
    Reproducibility in density-functional theory calculations of solids
    Science 351, aad3000 (2016). DOI  data
  132. 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
  133. 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
  134. 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
  135. 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
  136. 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
  137. 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
  138. 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).
  139. 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
  140. 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
  141. 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
  142. 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
  143. C. Draxl, D. Nabok, and K. Hannewald
    Organic/inorganic hybrid materials: Challenges for ab initio methodology
    Acc. Chem. Res. 47, 3225 (2014). DOI
  144. 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
  145. 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
  146. 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
  147. M. Gmitra, A. Matos-Abiague, C. Ambrosch-Draxl, and J. Fabian
    Spin-orbit fields in ferromagnetic metal/semiconductor junctions
    Phys. Rev. Lett. 111, 036603 (2013).
  148. 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).
  149. 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
  150. 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
  151. H. Gholizadeh, P. Puschnig, and C. Draxl
    The influence of interstitial carbon on the γ-surface in austenite
    Acta Mat. 61, 341 (2013).
  152. 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
  153. 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).
  154. 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).
  155. 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).
  156. 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
  157. 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).
  158. 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).
  159. 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
  160. 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).
  161. L. Pardini, F. Manghi, V. Bellini, and C. Ambrosch-Draxl
    XMCD spectra based on density funktional theory
    in Linear and Chiral Dichroism in the Electron Microscope (Edt: P. Schattschneider), pp 79-99, Pan Stanford Publishing, 2012.
  162. 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).
  163. 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
  164. 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
  165. 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).
  166. 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).
  167. 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
    Valence - Band Tomography: Deconvoluting Photemission of Complex Adsorpbate Systems
    Phys. Rev. B 84 235427 (2011).
  168. 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
  169. 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
  170. 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
  171. W. Olovsson, I. Tanaka, T. Mizoguchi, G. Radtke, P. Puschnig, and C. Ambrosch-Draxl
    Al-L2,3 edge X-ray absorption spectra in III-V semiconductors: Many-body perturbation theory in comparison with experiment
    Phys. Rev. B 83, 195206 (2011).
  172. 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
  173. 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
  174. 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
  175. 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
  176. 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
  177. 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
  178. 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
  179. 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
  180. 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
  181. 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
  182. 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
  183. 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
  184. 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
  185. 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
  186. 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
  187. 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
  188. 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
  189. P. Puschnig and C. Ambrosch-Draxl
    Excitons in Organic Semiconductors
    C.R. Physique 10, 504 (2009) (invited review). DOI
  190. 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
  191. 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
  192. 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
  193. 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
  194. 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
  195. 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
  196. 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
  197. 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
  198. 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
  199. 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).
  200. 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
  201. 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
  202. 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
  203. 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). pdf
  204. 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). pdf
  205. 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). pdf
  206. 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). free pdf
  207. D. Nabok, P. Puschnig, and C. Ambrosch-Draxl
    Cohesive and Surface Energies of π-Conjugated Organic Molecular Crystals
    Phys. Rev. B 77, 245316 (2008). pdf
  208. 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). pdf
  209. P. Puschnig and C. Ambrosch-Draxl
    First-principles approach to the understanding of π-conjugated organic semiconductors
    Chemistry Monthly (Invited Review) 139, 389 (2008). pdf
  210. 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). pdf
  211. C. Ambrosch-Draxl, T. Thonhauser, and E. Ya. Sherman
    The role of doping and pressure in Hg based high Tc cuprates
    Curr. Appl. Phys. 8, 149 (2008). pdf
  212. 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). pdf
  213. 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). pdf
  214. 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). pdf
  215. C. Persson and C. Ambrosch-Draxl
    A full-band FPLAPW+kˇp-method for solving the Kohn-Sham equation
    Comp. Phys. Commun. 177, 280 (2007). pdf
  216. 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). pdf
  217. 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). pdf
  218. 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
  219. P. Puschnig and C. Ambrosch-Draxl
    Atomistic Modeling of Optical Properties of Thin Films
    Adv. Eng. Mat. 8, 1151 (2006). pdf
  220. C. Ambrosch-Draxl and E. Ya. Sherman
    Inhomogeneity effects in oxygen doped HgBa2CuO4
    Phys. Rev. B 74, 024503 (2006). pdf
  221. 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). pdf
  222. 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).
  223. 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).
  224. 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). pdf
  225. 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). pdf
  226. K. Hummer and C. Ambrosch-Draxl
    Electronic properties of oligoacenes from first principles
    Phys. Rev. B 72, 205205 (2005). pdf
  227. 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). pdf
  228. 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). pdf
  229. 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). pdf
  230. 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). pdf
  231. 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).
  232. K. Hummer and C. Ambrosch-Draxl
    Oligoacene exciton binding energies: Their dependence on molecular size
    Phys. Rev. B 71, 081202(R) (2005). pdf
  233. 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). pdf
  234. 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). pdf
  235. 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). pdf
  236. 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). pdf
  237. S. Sharma, J. K. Dewhurst, and C. Ambrosch-Draxl
    Lithiation of InSb and Cu2Sb: a theoretical investigation
    Phys. Rev. B 70, 104100 (2004). pdf
  238. 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). pdf
  239. 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). pdf
  240. 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). pdf
  241. C. Ambrosch-Draxl, E. Ya. Sherman, H. Auer, and T. Thonhauser
    First-principles study on the creation of holes in high Tc cuprates
    phys. stat. sol. 241, 1199 (2004).
  242. 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). pdf
  243. 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). pdf
  244. C. Ambrosch-Draxl, E. Ya. Sherman, H. Auer, and T. Thonhauser
    Hole doping and inhomogeneous charge distribution in high Tc cuprates investigated from first principles
    J. Supercond. 17, 215 (2004).
  245. 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).
  246. 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
  247. K. Hummer, P. Puschnig, and C. Ambrosch-Draxl
    Excitonic effects in anthracene under high pressure
    Physica Scripta T109, 152 (2004). DOI
  248. S. Sharma and C. Ambrosch-Draxl
    Second-harmomic optical response from first-principles
    Physica Scripta T109, 128 (2004). DOI
  249. C. Ambrosch-Draxl
    Augmented Planewave Methods
    Physica Scripta T109, 48 (2004). DOI
  250. 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). pdf
  251. 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). pdf
  252. 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. 777, L7.22 (2003).
  253. 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. 777, L7.11 (2003).
  254. 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).
  255. J. K. Dewhurst, S. Sharma, C. Ambrosch-Draxl, and B. Johansson
    First-principles Calculation of Superconductivity in Hole-doped LiBC: Tc=65K
    Phys. Rev. B 68, 020504(R) (2003). pdf
  256. 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). pdf
  257. 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). pdf
  258. 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). pdf
  259. 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).
  260. 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). pdf
  261. 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). pdf
  262. P. Puschnig and C. Ambrosch-Draxl
    Excitonic effects in 3D-polyacetylene
    Synth. Met. 135-136, 415 (2003). pdf
  263. K. Hummer, P. Puschnig, and C. Ambrosch-Draxl
    Ab-initio study of anthracene under high pressure
    Phys. Rev. B 67, 184105 (2003). pdf
  264. 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). pdf
  265. T. Thonhauser and C. Ambrosch-Draxl
    Doping dependence of the electronic structure and the Raman-active modes in La2-xBaxCuO4
    Phys. Rev. B 67, 134508 (2003). pdf
  266. 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). pdf
  267. 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). pdf
  268. C. Ambrosch-Draxl, P. Süle, H. Auer, and E. Y. Sherman
    Doping induced charge redistribution in the high temperature superconductor HgBa2CuO4+d
    Phys. Rev. B 67, 100505(R) (2003). pdf
  269. 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). pdf
  270. 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).
  271. P. Puschnig and C. Ambrosch-Draxl
    Suppression of Electron-Hole Correlations in 3D Polymer Materials
    Phys. Rev. Lett. 89, 056405 (2002). pdf
  272. 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). pdf
  273. E. Ya. Sherman and C. Ambrosch-Draxl
    Probing electron-phonon coupling in high Tc superconductors by the
    site-selective isotope effect
    Eur. Phys. J. B 26, 323 (2002).
  274. 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). pdf
  275. E. Ya. Sherman, C. Ambrosch-Draxl, and O. V. Misochko
    Resonant electronic Raman scattering in high Tc superconductors
    Phys. Rev. B 65, 140510(R) (2002). pdf
  276. 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). pdf
  277. 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). pdf
  278. 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). pdf
  279. 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). pdf
  280. 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). pdf
  281. 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). pdf
  282. 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). pdf
  283. P. Puschnig and C. Ambrosch-Draxl
    Ab-initio study on the inter-molecular interactions in polythiophene
    Synth. Met. 119, 245 (2001). pdf
  284. 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). pdf
  285. 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). pdf
  286. 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). pdf
  287. 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). pdf
  288. 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). pdf
  289. 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). pdf
  290. P. Knoll, C. Ambrosch-Draxl, and H. Auer
    Ab-initio calculations of Raman efficiencies
    Proc. of the 17th Int. Conference on Raman Spectroscopy, Beijing, p. 128 (2000), Wiley and Sons Ltd.
  291. 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). pdf
  292. E. Ya. Sherman and C. Ambrosch-Draxl
    Resonant electronic Raman scattering in cuprate planes
    Solid State Commun. 115, 669 (2000).
  293. 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). pdf
  294. 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).
  295. P. Puschnig and C. Ambrosch-Draxl
    First-Principles Raman Studies on Rare-Earth Carbide Halides
    Physica C 341-348, 2261 (2000). pdf
  296. 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).
  297. H. Auer, R. Kouba, and C. Ambrosch-Draxl
    First Principles Raman Studies on YBa2Cu3O7
    Physica C 341-348, 2245 (2000).
  298. C. Ambrosch-Draxl, Pavel A. Korzhavyi, and B. Johansson
    First-Principles Study of Oxygen Ordering in YBa2Cu3O7-x
    Physica C 341-348, 1997 (2000).
  299. T. Thonhauser and C. Ambrosch-Draxl
    Effect of Ba-Doping on Zone Boundary Phonons in La2Cu04
    Physica C 341-348, 281 (2000).
  300. 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).
  301. 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). pdf
  302. 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). pdf
  303. M. G. Stachiotti, C. O. Rodriguez, C. Ambrosch-Draxl, and N. E. Christensen
    First-principles investigation of SrBi2Ta2O9
    Ferroelectrics 237, 49 (2000).
  304. R. Kouba, C. Ambrosch-Draxl, P. Korzhavyi, and B. Johansson
    First-principles investigations of structural properties, phonons, and vacancy ordering in YBa2Cu307-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).
  305. 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). pdf
  306. C. Ambrosch-Draxl and R. Kouba
    Pressure study of crystal structure, phonons, and electronic properties of YBa2Cu307.
    J. Low Temp. Phys. 117, 443 (1999).
  307. P. Korzhavyi, C. Ambrosch-Draxl, and B. Johansson
    Ab initio study of the vacancy ordering in YBa2Cu307-x.
    J. Low Temp. Phys. 117, 395 (1999).
  308. 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). pdf
  309. 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).
  310. 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). pdf
  311. 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). pdf
  312. 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). pdf
  313. 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). pdf
  314. C. Ambrosch-Draxl , P. Puschnig, R. Resel, and G. Leising
    Electronic properties of PPP oligomers investigated from first-principles
    Synth. Met. 101, 673 (1999).
  315. P. Puschnig, C. Ambrosch-Draxl, R. Resel, and G. Leising
    Calculated optical properties of PPP oligomers
    Synth. Met. 101, 671 (1999).
  316. 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).
  317. 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). pdf
  318. R. Kouba and C. Ambrosch-Draxl
    Investigation of A1g phonons in YBa2Cu307 by means of linearized-augmented-plane-wave atomic-force calculations
    Phys. Rev. B 56, 14 766 (1997). pdf
  319. B. Zangger and C. Ambrosch-Draxl
    Geometry effects on the electronic and optical properties of YBa2Cu3O7
    Z. Phys. B 104, 779 (1997).
  320. R. Kouba and C. Ambrosch-Draxl
    Volume dependence of the A1g phonons in YBa2Cu3O7
    Z. Phys. B 104, 777 (1997).
  321. 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).
  322. B. Zangger and C. Ambrosch-Draxl
    Fermi surface analysis of YBa2Cu307 by full-potential LAPW calculations
    Physica C 282-287, 1635 (1997).
  323. 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).
  324. C. Ambrosch-Draxl and R. Abt
    Optical properties of Poly(p-phenylene-vinylene) from first-principles calculations
    Synth. Met. 85, 1099 (1996).
  325. R. Kouba, R. Abt and C. Ambrosch-Draxl
    A1g phonons in YBa2Cu3O7 by first-principles atomic-force calculations
    Czech. J. Phys. 46, Suppl. 2, 923 (1996).
  326. A. Niko, F. Meghdadi, C. Ambrosch-Draxl, P. Vogl, and G. Leising
    Optical Absorbance of Oriented Thin Films
    Synth. Met. 76, 177 (1996).
  327. 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).
  328. R. Abt, R. Kouba, and C. Ambrosch-Draxl
    Electronic properties of YBa2Cu3O6.5 compared to YBa2Cu3O7
    in Anharmonic Properties of High-Tc Cuprates,
    Eds. D. Mihailovic, G. Ruani, E. Kalids, and K. A. Müller,
    World Scientific, Singapur, 236-239 (1995).
  329. P. Knoll and C. Ambrosch-Draxl
    Raman scattering of atomic vibrations in anharmonic potentials
    in Anharmonic Properties of High-Tc Cuprates,
    Eds. D. Mihailovic, G. Ruani, E. Kalids, and K. A. Müller,
    World Scientific, Singapur, 220-227 (1995).
  330. 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-Tc Cuprates,
    Eds. D. Mihailovic, G. Ruani, E. Kalids, and K. A. Müller,
    World Scientific, Singapur, 236-239 (1995).
  331. 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). pdf
  332. 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).
  333. C. Ambrosch-Draxl, R. Abt, and R. Kouba
    Optical properties of YBa2Cu3O7-x determined from full potential LAPW calculations
    Physica C 235-240,  2119 (1994).
  334. 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).
  335. 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).
  336. 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).
  337. 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).
  338. C. Ambrosch-Draxl and P. Knoll
    Lattice dynamical potential of the apical oxygen in YBa2Cu3O7
    Physica B 194-196, 2091-2092 (1994).
  339. 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).
  340. 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).
  341. 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).
  342. 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). pdf
  343. Claudia Ambrosch-Draxl and K. Schwarz
    Local-Spin-Density Calculations of Antiferromagnetic YBa2Cu3O6 and La2CuO4
    Solid State Commun. 77, 45-48 (1991).
  344. C. Ambrosch-Draxl, P. Blaha and K. Schwarz
    Charge distribution and electric field gradient calculations for YBa2Cu3O7-x
    in Electronic Properties of High Temperature Superconductors and Related Compounds, Springer Series in Solid-State Sciences 99, 338-342 (1990).
  345. K. Schwarz, P. Blaha, and C. Ambrosch-Draxl
    Charge distribution and electric field gradients in YBa2Cu3O7 by band structure calculations
    Int. J. Quantum Chem. 24, 339-347 (1990).
  346. C. Ambrosch-Draxl, P. Blaha, and K. Schwarz
    Calculation of EFGs in high Tc superconductors
    Hyp. Int. 61, 1117-1120 (1990).
  347. Karlheinz Schwarz, Claudia Ambrosch-Draxl, and Peter Blaha
    Charge distribution and electric field gradients in YBa2Cu3O7-x
    Phys. Rev. B 42, 2051 (1990).
  348. C. Ambrosch-Draxl, P. Blaha and K. Schwarz
    Electric field gradients calculation for YBa2Cu3O7-x
    Physica C 162-164, 1353 (1989).
  349. C. Ambrosch-Draxl, P. Blaha, and K. Schwarz
    Electric-field gradients calculation for YBa2Cu3O7-x
    J. Phys.: Condens. Matter 1, 4491 (1989) (Letter to the Editor).
  350. 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).