Computational Materials Physics

Publications

Publications per year 1976 2000 2001 2002 2003 2004 2005 2006 2008 2009 2010 2014 2024

• 930 Article
• 61 Contribution to proceedings
• 34 Meeting abstract/Conference paper
• 15 Review
• 38 More
  • 8 Editorial
  • 7 Correction
  • 6 Chapter
  • 6 Short communication
  • 5 Newspaper/Magazine article
  • 3 Working paper
  • 2 Preprint
  • 1 Other

Publications per year

Publications per year

Search results

• 2019

  Theoretical framework for classification and prediction of ultrafast and strong-field phenomena in solids

  Kruchinin, S. Y., Krausz, F. & Yakovlev, V. S., 2019, In: EPJ Web of Conferences. 205, 3 p., 04013.

  Publications: Contribution to journal › Meeting abstract/Conference paper › Peer Reviewed

  Open Access
• 2016

  Effective band structure of Ru-doped BaFe2As2

  Reticcioli, M., Profeta, G., Franchini, C. & Continenza, A., 1 Mar 2016, In: Journal of Physics: Conference Series. 689, 1, 6 p., 012027.

  Publications: Contribution to journal › Meeting abstract/Conference paper › Peer Reviewed

  Open Access
• 2014

  Accuracy of van der Waals inclusive DFT functionals for ice at ambient and high pressures

  Santra, B., Klimes, J., Tkatchenko, A., Alfe, D., Slater, B., Michaelides, A., Car, R. & Scheffler, M., 10 Aug 2014, In: American Chemical Society. Abstracts of Papers (at the National Meeting). 248, 1 p., 199-COMP.

  Publications: Contribution to journal › Meeting abstract/Conference paper › Peer Reviewed

• Decoding the zeolite genome of SSZ-13

  Goeltl, F., Jiang, T., Bulo, R. F., Zheng, Y., Albela, B., Tuel, A., Hummer, K., Kresse, G., Bonneviot, L., Hafner, J. & Sautet, P., 16 Mar 2014, In: American Chemical Society. Abstracts of Papers (at the National Meeting). 247, 1 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper › Peer Reviewed

• Towards the zeolite genome: Understanding the chemical activity of Cu-SSZ-13 in deNO(x)-SCR

  Goeltl, F., Bulo, R. E., Meunier, F., Albela, B., Bonneviot, L., Tuel, A., Hummer, K., Kresse, G., Hafner, J., Hermans, I. & Sautet, P., 10 Aug 2014, In: American Chemical Society. Abstracts of Papers (at the National Meeting). 248, 1 p., 316-CATL.

  Publications: Contribution to journal › Meeting abstract/Conference paper › Peer Reviewed
• 2008

  Application of molecular modelling in heterogeneous catalysis research

  Kacer, P., Kuzma, M., Karhanek, D., Svrcek, J. & Cerveny, L., 2008, In: Chemistry Central Journal. 2, Supl. 1, p. 37-37 1 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper › Peer Reviewed

  Open Access

• Free-energy calculation of the reaction path of the N2O decomposition over Fe(II)-ferrierite

  Benco, L., Bucko, T., Grybos, R. & Hafner, J., 2008, In: Studies in surface science and catalysis. 174, Part A, p. 689–694 6 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper
• 2005

  Ab initio calculation of point defect energies and atom migration profiles in varying surroundings in L12-ordered intermetallic compounds

  Vogtenhuber, D., Houserova, J., Wolf, W., Podloucky, R., Pfeiler, W. & Püschl, W., 2005, In: Materials Research Society Symposium Proceedings. 842, p. 541-546 6 p., S5.28.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• Ab initio calculations of the interaction between native point defects in silicon

  Hobler, G. & Kresse, G., 2005, In: Materials Science and Engineering B-Advanced Functional Solid-State Materials. 124-125, p. 368-371 4 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• Atomic migration and ordering energies in FePd: Measurement and modeling

  Mehaddene, T., Adjaoud, O., Kozubski, R., Tanaka, K., Numakura, H., Sanchez, J. M., Issro, C., Pfeiler, W. & Pierron-Bohnes, V., 2005, In: Scripta Materialia. 53, 4, p. 435-440 6 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• Atomic migration on ordering and diffusion in bulk and nanostructured FePt intermetallic

  Kozubski, R., Kozlowski, M., Zapala, K., Pierron-Bohnes, V., Pfeiler, W., Rennhofer, M., Sepiol, B. & Vogl, G., 2005, In: Journal of Phase Equilibria and Diffusion. 26, 5, p. 482-486 5 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• Comparative ab initio study of point defect energies and atom migration profiles in the L12-ordered intermetallic compounds Ni3Al, Ni3Ga, Pt3Ga, Pt3ln

  Vogtenhuber, D., Houserova, J., Wolf, W., Podloucky, R., Pfeiler, W. & Püschl, W., 2005, In: Defect and Diffusion Forum. 237-240, p. 133-138 6 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• High-pressure characteristics of α-Fe₂O₃ using DFT + U

  Rollmann, G., Entel, P., Rohrbach, A. & Hafner, J., 2005, In: Phase Transitions: a multinational journal. 78, 1-3, p. 251-258 8 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• Neutron scattering investigation of pressure-induced phase transitions in Li and Ba

  Prem, M., Krystian, M., Pichl, W., Krexner, G. & Klotz, S., 2005, In: Journal of Physics: Condensed Matter. 17, 40, p. 3165-3171 7 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• Theoretical study of FeCo/W(1 1 0) surface alloys

  Spisak, D. & Hafner, J., 2005, In: Journal of Magnetism and Magnetic Materials. 286, p. 386-389 4 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• The surface oxide as a source of oxygen on Rh(1 1 1)

  Lundgren, E., Gustafson, J., Resta, A., Weissenrieder, J., Mikkelsen, A., Andersen, J. N., Koehler, L., Kresse, G., Klikovits, J., Biederman, A., Schmid, M. A. & Varga, P., Jun 2005, In: Journal of Electron Spectroscopy and Related Phenomena. 144-147, p. 367-372 6 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper
• 2004

  Ab initio, tight-binding and QM/MM calculations of the rhodopsin chromophore in its binding pocket

  Sugihara, M., Buss, V., Entel, P., Hafner, J., Bondar, A. A., Elstner, M. & Frauenheim, T., 2004, In: Phase Transitions: a multinational journal. 77, 1-2, p. 31-45 15 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• Nanotubes in channels

  Dubay, O. & Kresse, G., 2004, In: Carbon. 42, 5-6, p. 979-982 4 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper › Peer Reviewed

• Plastic deformation of nickel under high hydrostatic pressure

  Zehetbauer, M., Kohout, J., Schafler, E., Sachslehner, F. & Dubravina, A., 2004, In: Journal of Alloys and Compounds. 378, 1-2, p. 329-334 6 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• Raman spectroscopy of single wall carbon nanotubes grown in zeolite crystals

  Hulman, M., Kuzmany, H., Dubay, O., Kresse, G., Li, L., Tang, Z. K., Knoll, P. & Kaindl, R., 2004, In: Carbon. 42, 5-6, p. 1071-1075 5 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• Tensile properties of thin Cu-wires with a bamboo microstructure

  Khatibi, G., Stickler, R., Gröger, V. & Weiss, B., 2004, In: Journal of Alloys and Compounds. 378, 1-2, p. 326-328 3 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper
• 2003

  Magnetism of monoatomic wires on vicinal surfaces

  Spisak, D. & Hafner, J., 2003, In: Computational Materials Science. 27, 1-2, p. 138-150 13 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• Nanostructures in bulk metals and alloys studied by TEM

  Karnthaler, H-P., Mingler, B., Rentenberger, C. & Waitz, T., 2003, In: Microscopy and Microanalysis. 9, Suppl. 03, p. 336-337 2 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• Ordering kinetics in Ni3Al by molecular dynamics

  Oramus, P., Massobrio, C., Kozlowski, M., Kozubski, R., Pierron-Bohnes, V., Cadeville, M. C. & Pfeiler, W., 2003, In: Computational Materials Science. 27, 1-2, p. 186-190 5 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• The influence of hydrogen adsorption on magnetic properties of Ni/Cu(001) surface

  Maca, F., Shick, A. B., Redinger, J., Podloucky, R. & Weinberger, P., 2003, In: Czechoslovak Journal of Physics: europhysics journal. 53, 1, p. 33-39 7 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• The martensite phase of high-purity lithium

  Pichl, W., Krystian, M., Prem, M. & Krexner, G., Oct 2003, In: Journal de Physique IV. 112, p. 1095-1098 4 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• Vibrational spectroscopy using ab initio density-functional techniques

  Hafner, J., 2003, In: Journal of Molecular Structure. 651-653, p. 3-17 15 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper
• 2002

  Density functional study of the adsorption of CO on Fe(1 1 0)

  Stibor, A., Kresse, G., Eichler, A. & Hafner, J., 2002, In: Surface Science. 507-510, p. 99-102 4 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• Diffusion Studies with Synchrotron Radiation and with Neutron Scattering

  Vogl, G., Sepiol, B., Sladecek, M., Stadler, L-M. & Kaisermayr, M., 2002, In: Hyperfine Interactions. 144, 1-4, p. 93-101 9 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper
• 2001

  Adsorption of water in mordenite - An ab initio study

  Demuth, T., Benco, L., Hafner, J. & Toulhoat, H., 2001, In: International Journal of Quantum Chemistry. 84, 1, p. 110-116 7 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• Atomic networks and clustering in liquid Te and K-Te alloys

  Seifert-Lorenz, K., Kresse, G. & Hafner, J., 2001, In: Journal of Non-Crystalline Solids. 293-295, p. 193-198 6 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• Coherent QENS for the investigation of self-diffusion in intermetallic alloys

  Kaisermayr, M., Sepiol, B. & Vogl, G., 2001, In: Physica B: Condensed Matter. 301, 1-2, p. 115-118 4 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper

• First principles calculation of cooperative atom migration in L12 Ni3Al

  Schweiger, H., Podloucky, R., Wolf, W., Püschl, W. & Pfeiler, W., 2001, In: Materials Research Society Symposium Proceedings. 646, p. 5111-5116 6 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper
• 2000

  Cloud condensation nuclei (CCN) in Central Europe measured with the University of Vienna CCN counter

  Hitzenberger, R., Berner, A., Giebl, H., Kromp, W., Reischl, G. & Puxbaum, H., 2000, In: Journal of Aerosol Science. 31, SUPPL.1, p. 68-69 2 p.

  Publications: Contribution to journal › Meeting abstract/Conference paper › Peer Reviewed