News

Watch a short movie on the  NOMAD CoE

Explore the NOMAD Encyclopedia

Explore the NOMAD Data Analytics Toolkit

Explore our publications ...

 

People currently working in our group:

Andris Gulans
Markus Scheidgen
Archana Manoharan
Christian Vorwerk
Claudia Draxl
Dmitrii Nabok
Helen Jurscha
Lorenzo Pardini
Maria Troppenz
Nora Illanes Salas
Olga Turkina
Pasquale Pavone
Santiago Rigamonti
Benedikt Hoock
Sven Lubeck
Eric Pierschel
Georg Huhs
Jungho Shin
Konstantin Lion
Martin Kuban
Sebastian Tillack
Axel Hübner
Ka Wai Lau
Saeideh Edalati-Boostan
Fabio Caruso
  • Andris Gulans
  • Markus Scheidgen
  • Archana Manoharan
  • Christian Vorwerk
  • Claudia Draxl
  • Dmitrii Nabok
  • Helen Jurscha
  • Lorenzo Pardini
  • Maria Troppenz
  • Nora Illanes Salas
  • Olga Turkina
  • Pasquale Pavone
  • Santiago Rigamonti
  • Benedikt Hoock
  • Sven Lubeck
  • Eric Pierschel
  • Georg Huhs
  • Jungho Shin
  • Konstantin Lion
  • Martin Kuban
  • Sebastian Tillack
  • Axel Hübner
  • Ka Wai Lau
  • Saeideh Edalati-Boostan
  • Fabio Caruso

List of publications

 

 

Peer-reviewed publications



  1. C. Draxl and C. Cocchi
    exciting core-level spectroscopy
    Int. Tab. Cryst., (2018); in print. arXiv
  2. 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., in print (2018). DOI 
  3. 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. 1800108 (2018). DOI
  4. 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 
  5. C. Draxl and M. Scheffler
    NOMAD: The FAIR Concept for Big-Data-Driven Materials Science
    MRS Bulletin 43, 676 (2018). DOI  arXiv
  6. R. R. 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
  7. 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
  8. 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
  9. 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
  10. 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. Chem. Phys. Lett. 9, 1852 (2018). DOI  arXiv  data
  11. A. Gulans, A. Kozhevnikov, and C. Draxl
    Microhartree precision in density functional theory calculations
    Phys. Rev. B 97, 161105(R) (2018). DOI  arXiv  data
  12. 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
  13. 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
  14. 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
  15. 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
  16. R. R. Pela, A. Gulans, and C. Draxl
    The LDA-1/2 method implemented in the exciting code
    Comp. Phys. Commun. 220, 263 (2017). DOI
  17. C. Draxl, F. Illas, and M. Scheffler
    Open data settled in materials theory
    Nature 548, 523 (2017). DOI Correspondence to DOI
  18. 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
  19. 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
  20. 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
  21. 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). arXiv  DOI  data
  22. 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). arXiv DOI  cover  data
  23. 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). arXiv  DOI  data 
  24. 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
  25. 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
  26. 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
  27. 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
  28. R. R. 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
  29. 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
  30. U. Hohenester and C. Draxl
    Ab initio approach for gap plasmonics
    Phys. Rev. B 94, 165418 (2016). DOI
  31. 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
  32. 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). arXiv  DOI  data
  33. 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
  34. 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). arXiv  DOI
  35. 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
  36. 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
  37. Kurt Lejaeghere et al.
    Reproducibility in density-functional theory calculations of solids
    Science 351, aad3000 (2016). DOI  data
  38. 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
  39. 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
  40. C. Cocchi and C. Draxl
    Optical Spectra from Molecules to Solids: Insight from Many-body Perturbation Theory
    Phys. Rev. B 92, 205126 (2015). arXiv  DOI  data
  41. 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
  42. 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
  43. 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
  44. 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).
  45. 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).
  46. 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
  47. 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
  48. 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
  49. C. Draxl, D. Nabok, and K. Hannewald
    Organic/inorganic hybrid materials: Challenges for ab initio methodology
    Acc. Chem. Res. 47, 3225 (2014).
  50. 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).
  51. 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
  52. M. Milko, P. Puschnig, E. Menna, J. Gao, M. A. Loi, and C. Draxl
    Evidence of hybrid excitons in weakly interacting nano-peapods
    J. Chem. Phys. Lett. 4, 2664 (2013). DOI
  53. 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).
  54. 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).
  55. E. Gamsjäger, Y. Liu, M. Rester, P. Puschnig, C. Draxl, H. Clemens, G. Dehm, F.D. Fischer
    Diffusive and massive phase transformations in Ti-Al-Nb alloys: Modeling and experiments
    Intermetallics 38, 126 (2013). DOI
  56. 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
  57. H. Gholizadeh, P. Puschnig and C. Draxl
    The influence of interstitial carbon on the γ-surface in austenite
    Acta Mat. 61, 341 (2013).
  58. H. Jiang, R. I. Gómez-Abal, X. Li, C. Meisenbichler, C. Ambrosch-Draxl, M. Scheffler
    FHI-gap: A GW Code Based on the All-electron Augmented Plane Wave Method
    Comp. Phys. Commun. 184, 348 (2013). DOI
  59. 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).
  60. 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).
  61. 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).
  62. 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
  63. 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).
  64. 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).
  65. 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
  66. 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).
  67. 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.
  68. 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).
  69. 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
  70. 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
  71. 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).
  72. 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).
  73. 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).
  74. 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
  75. 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
  76. 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
  77. 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).
  78. 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
  79. T. Potocar, S. Lorbek, D. Nabok, Q. Shen, L. Tumbek, G. Hlawacek, P. Puschnig, C. Ambrosch-Draxl, C. Teichert, A. Winkler
    Initial stages of para-hexaphenyl film growth on amorphous mica
    Phys. Rev. B 83, 075423 (2011). DOI
  80. 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
  81. 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
  82. 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
  83. 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
  84. 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
  85. 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
  86. 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
  87. 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
  88. 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
  89. 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
  90. 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
  91. 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
  92. 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
  93. 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
  94. 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
  95. P. Puschnig, C. Ambrosch-Draxl
    Excitons in Organic Semiconductors
    C.R. Physique 10, 504 (2009) (invited review). DOI
  96. 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
  97. 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
  98. 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
  99. 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
  100. 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
  101. 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
  102. 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
  103. S. G. Ovchinnikov, V. A. Gavrichkov, M. M. Korshunov, E. I. Shneyder, I. A. Nekrasov, E. E. Kokorina, Z. V. Pchelkina, C. Ambrosch-Draxl, J. Spitaler
    Multielectron approach to the electronic structure and mechanisms of superconductivity in high-Tc cuprates
    J. Mag. Mag. Mat. 321, 917 (2009). DOI
  104. 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
  105. 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).
  106. 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
  107. 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
  108. 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). pdf
  109. 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
  110. 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
  111. 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
  112. 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
  113. 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
  114. 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
  115. 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
  116. 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
  117. 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
  118. 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
  119. 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
  120. 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
  121. 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
  122. 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
  123. 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
  124. 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
  125. P. Puschnig and C. Ambrosch-Draxl
    Atomistic Modeling of Optical Properties of Thin Films
    Adv. Eng. Mat. 8, 1151 (2006). pdf
  126. C. Ambrosch-Draxl and E. Ya. Sherman
    Inhomogeneity effects in oxygen doped HgBa2CuO4
    Phys. Rev. B 74, 024503 (2006). pdf
  127. 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
  128. 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).
  129. 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).
  130. 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
  131. 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
  132. K. Hummer and C. Ambrosch-Draxl
    Electronic properties of oligoacenes from first principles
    Phys. Rev. B 72, 205205 (2005). pdf
  133. 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
  134. 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
  135. 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.: Condensed Matter 17, S3121 (2005). pdf
  136. 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
  137. 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).
  138. K. Hummer and C. Ambrosch-Draxl
    Oligoacene exciton binding energies: Their dependence on molecular size
    Phys. Rev. B 71, 081202(R) (2005). pdf
  139. 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
  140. 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
  141. 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
  142. 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
  143. S. Sharma, J. K. Dewhurst, and C. Ambrosch-Draxl
    Lithiation of InSb and Cu2Sb: a theoretical investigation
    Phys. Rev. B 70, 104100 (2004). pdf
  144. 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
  145. 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
  146. 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
  147. 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).
  148. 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
  149. 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
  150. 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).
  151. V. Bellini, F. Manghi, 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).
  152. 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).
  153. K. Hummer, P. Puschnig, and C. Ambrosch-Draxl
    Excitonic effects in anthracene under high pressure
    Physica Scripta T109, 159 (2004).
  154. S. Sharma and C. Ambrosch-Draxl
    Second-harmomic optical response from first-principles
    Physica Scripta T109, 128 (2004).
  155. C. Ambrosch-Draxl
    Augmented Planewave Methods
    Physica Scripta T109, 48 (2004).
  156. 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
  157. 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
  158. 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).
  159. 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).
  160. 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).
  161. 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
  162. 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
  163. 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
  164. 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
  165. 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).
  166. 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
  167. 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
  168. P. Puschnig and C. Ambrosch-Draxl
    Excitonic effects in 3D-polyacetylene
    Synth. Met. 135-136, 415 (2003). pdf
  169. K. Hummer, P. Puschnig and C. Ambrosch-Draxl
    Ab-initio study of anthracene under high pressure
    Phys. Rev. B 67, 184105 (2003). pdf
  170. 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
  171. 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
  172. 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
  173. 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
  174. 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
  175. 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
  176. 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).
  177. P. Puschnig and C. Ambrosch-Draxl
    Suppression of Electron-Hole Correlations in 3D Polymer Materials
    Phys. Rev. Lett. 89, 056405 (2002). pdf
  178. 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
  179. 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).
  180. 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
  181. 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
  182. 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
  183. 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
  184. 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
  185. 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
  186. 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
  187. 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
  188. 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
  189. P. Puschnig and C. Ambrosch-Draxl
    Ab-initio study on the inter-molecular interactions in polythiophene
    Synth. Met. 119, 245 (2001). pdf
  190. 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
  191. 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
  192. 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
  193. 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
  194. 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
  195. 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
  196. P. Knoll, C. Ambrosch-Draxl, 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.
  197. 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
  198. E. Ya. Sherman and C. Ambrosch-Draxl
    Resonant electronic Raman scattering in cuprate planes
    Solid State Commun. 115, 669 (2000).
  199. 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
  200. 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).
  201. P. Puschnig and C. Ambrosch-Draxl
    First-Principles Raman Studies on Rare-Earth Carbide Halides
    Physica C 341-348, 2261 (2000). pdf
  202. 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).
  203. H. Auer, R. Kouba, and C. Ambrosch-Draxl
    First Principles Raman Studies on YBa2Cu3O7
    Physica C 341-348, 2245 (2000).
  204. C. Ambrosch-Draxl, Pavel A. Korzhavyi, and B. Johansson
    First-Principles Study of Oxygen Ordering in YBa2Cu3O7-x
    Physica C 341-348, 1997 (2000).
  205. T. Thonhauser and C. Ambrosch-Draxl
    Effect of Ba-Doping on Zone Boundary Phonons in La2Cu04
    Physica C 341-348, 281 (2000).
  206. 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).
  207. 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
  208. 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
  209. M. G. Stachiotti, C. O. Rodriguez, C. Ambrosch-Draxl, and N. E. Christensen
    First-principles investigation of SrBi2Ta2O9
    Ferroelectrics 237, 49 (2000).
  210. 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).
  211. 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
  212. C. Ambrosch-Draxl and R. Kouba
    Pressure study of crystal structure, phonons, and electronic properties of YBa2Cu307.
    J. Low Temp. Phys. 117, 443 (1999).
  213. 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).
  214. 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
  215. 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).
  216. 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
  217. 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
  218. 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
  219. 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
  220. C. Ambrosch-Draxl , P. Puschnig, R. Resel, and G. Leising
    Electronic properties of PPP oligomers investigated from first-principles
    Synth. Met. 101, 673 (1999).
  221. P. Puschnig, C. Ambrosch-Draxl, R. Resel, and G. Leising
    Calculated optical properties of PPP oligomers
    Synth. Met. 101, 671 (1999).
  222. 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).
  223. 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
  224. 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
  225. B. Zangger and C. Ambrosch-Draxl
    Geometry effects on the electronic and optical properties of YBa2Cu3O7
    Z. Phys. B 104, 779 (1997).
  226. R. Kouba and C. Ambrosch-Draxl
    Volume dependence of the A1g phonons in YBa2Cu3O7
    Z. Phys. B 104, 777 (1997).
  227. 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).
  228. B. Zangger and C. Ambrosch-Draxl
    Fermi surface analysis of YBa2Cu307 by full-potential LAPW calculations
    Physica C 282-287, 1635 (1997).
  229. 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).
  230. C. Ambrosch-Draxl and R. Abt
    Optical properties of Poly(p-phenylene-vinylene) from first-principles
    calculations
    Synth. Met. 85, 1099 (1996).
  231. 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).
  232. A. Niko, F. Meghdadi, C. Ambrosch-Draxl, P. Vogl, and G. Leising
    Optical Absorbance of Oriented Thin Films
    Synth. Met. 76, 177 (1996).
  233. 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).
  234. 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).
  235. 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).
  236. 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).
  237. 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
  238. 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).
  239. 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).
  240. 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).
  241. 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).
  242. 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).
  243. 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).
  244. C. Ambrosch-Draxl and P. Knoll
    Lattice dynamical potential of the apical oxygen in YBa2Cu3O7
    Physica B 194-196, 2091-2092 (1994).
  245. 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).
  246. 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).
  247. 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).
  248. 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
  249. Claudia Ambrosch-Draxl and K. Schwarz
    Local-Spin-Density Calculations of Antiferromagnetic YBa2Cu3O6 and La2CuO4
    Solid State Commun. 77, 45-48 (1991).
  250. 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).
  251. 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).
  252. C. Ambrosch-Draxl, P. Blaha, and K. Schwarz
    Calculation of EFGs in high Tc superconductors
    Hyp. Int. 61, 1117-1120 (1990).
  253. Karlheinz Schwarz, Claudia Ambrosch-Draxl and Peter Blaha
    Charge distribution and electric field gradients in YBa2Cu3O7-x
    Phys. Rev. B 42, 2051 (1990).
  254. C. Ambrosch-Draxl, P. Blaha and K. Schwarz
    Electric field gradients calculation for YBa2Cu3O7-x
    Physica C 162-164, 1353 (1989).
  255. 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).
  256. 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).
  1. O. Turkina, D. Nabok, A. Gulans, C. Cocchi, and C. Draxl
    Electronic and optical excitations at the pyridine/ZnO(1010) hybrid interface
    Advanced Theory and Simulations (2018); in print.