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1

ATAT@WIEN2k: An interface for cluster expansion based on the linearized augmented planewave method

Monodeep Chakraborty, Jürgen Spitaler, Peter Puschnig, Claudia Ambrosch-Draxl

Journal:

Computer Physics Communications

Year:

2010

Language:

english

File:

PDF, 578 KB

english, 2010

2

Linear optical properties of solids within the full-potential linearized augmented planewave method

Claudia Ambrosch-Draxl, Jorge O. Sofo

Journal:

Computer Physics Communications

Year:

2006

Language:

english

File:

PDF, 285 KB

english, 2006

3

Encapsulation of Conjugated Oligomers in Single-Walled Carbon Nanotubes: Towards Nanohybrids for Photonic Devices

Maria Antonietta Loi, Jia Gao, Fabrizio Cordella, Pascal Blondeau, Enzo Menna, Barbora Bártová, Cécile Hébert, Sorin Lazar, Gianluigi A. Botton, Matus Milko, Claudia Ambrosch-Draxl

Journal:

Advanced Materials

Year:

2010

Language:

english

File:

PDF, 544 KB

english, 2010

4

noloco: An efficient implementation of van der Waals density functionals based on a Monte-Carlo integration technique

Dmitrii Nabok, Peter Puschnig, Claudia Ambrosch-Draxl

Journal:

Computer Physics Communications

Year:

2011

Language:

english

File:

PDF, 878 KB

english, 2011

5

ElaStic: A tool for calculating second-order elastic constants from first principles

Golesorkhtabar, Rostam, Pavone, Pasquale, Spitaler, Jürgen, Puschnig, Peter, Draxl, Claudia

Journal:

Computer Physics Communications

Year:

2013

Language:

english

File:

PDF, 2.35 MB

english, 2013

6

Effect of Rhenium on the Dislocation Core Structure in Tungsten

Romaner, Lorenz, Ambrosch-Draxl, Claudia, Pippan, Reinhard

Journal:

Physical Review Letters

Year:

2010

Language:

english

File:

PDF, 394 KB

english, 2010

7

[Springer Series in Materials Science] Small Organic Molecules on Surfaces Volume 173 ||

Sitter, Helmut, Draxl, Claudia, Ramsey, Michael

Year:

2013

Language:

english

File:

PDF, 21.31 MB

english, 2013

8

First-principles study of phonons, optical properties, and Raman spectra in

Spitaler, Jürgen, Sherman, Eugene Ya., Ambrosch-Draxl, Claudia

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 409 KB

english, 2008

9

Understanding effects of packing and chemical terminations on the optical excitations of azobenzene-functionalized self-assembled monolayers

Cocchi, Caterina, Draxl, Claudia

Journal:

Journal of Physics Condensed Matter

Year:

2017

Language:

english

File:

PDF, 3.23 MB

english, 2017

10

Assessment of approaches for dispersive forces employing semihydrogenated graphene as a case study

Birowska, Magdalena, Marchwiany, Maciej E., Draxl, Claudia, Majewski, Jacek A.

Journal:

Computational Materials Science

Year:

2021

File:

PDF, 1.84 MB

2021

11

Organische Werkstoffe für die Optoelektronik

Christian Zenz, Claudia Ambrosch-Draxl, Günther Leising

Journal:

Physik in unserer Zeit

Year:

2000

Language:

german

File:

PDF, 246 KB

german, 2000

12

The Dielectric Constant of Self-Assembled Monolayers

Lorenz Romaner, Georg Heimel, Claudia Ambrosch-Draxl, Egbert Zojer

Journal:

Advanced Functional Materials

Year:

2008

Language:

english

File:

PDF, 499 KB

english, 2008

13

Correction: The Dielectric Constant of Self-Assembled Monolayers

Lorenz Romaner, Georg Heimel, Claudia Ambrosch-Draxl, Egbert Zojer

Journal:

Advanced Functional Materials

Year:

2011

Language:

english

File:

PDF, 98 KB

english, 2011

14

Nanohybrids for Photonic Devices: Encapsulation of Conjugated Oligomers in Single-Walled Carbon Nanotubes: Towards Nanohybrids for Photonic Devices (Adv. Mater. 14/2010)

Maria Antonietta Loi, Jia Gao, Fabrizio Cordella, Pascal Blondeau, Enzo Menna, Barbora Bártová, Cécile Hébert, Sorin Lazar, Gianluigi A. Botton, Matus Milko, Claudia Ambrosch-Draxl

Journal:

Advanced Materials

Year:

2010

File:

PDF, 275 KB

2010

15

Force calculation and atomic-structure optimization for the full-potential linearized augmented plane-wave code WIEN

Bernd Kohler, Steffen Wilke, Matthias Scheffler, Robert Kouba, Claudia Ambrosch-Draxl

Journal:

Computer Physics Communications

Year:

1996

Language:

english

File:

PDF, 1.09 MB

english, 1996

16

Local-spin-density calculations of antiferromagnetic YBa2Cu3O6 and La2CuO4

Claudia Ambrosch-Draxl, Karlheinz Schwarz

Journal:

Solid State Communications

Year:

1991

Language:

english

File:

PDF, 262 KB

english, 1991

17

Optical response of high temperature superconductors by full potential LAPW band structure calculations

Robert Abt, Claudia Ambrosch-Draxl, Peter Knoll

Journal:

Physica B: Condensed Matter

Year:

1994

Language:

english

File:

PDF, 132 KB

english, 1994

18

Lattice dynamical potential of the apical oxygen in YBa2Cu3O7

Claudia Ambrosch-Draxl, Peter Knoll

Journal:

Physica B: Condensed Matter

Year:

1994

Language:

english

File:

PDF, 138 KB

english, 1994

19

Electric field gradient calculations for YBa2Cu3O7−x

Claudia Ambrosch-Draxl, Peter Blaha, Karlheinz Schwarz

Journal:

Physica C: Superconductivity

Year:

1989

Language:

english

File:

PDF, 115 KB

english, 1989

20

A full-band -method for solving the Kohn–Sham equation

Clas Persson, Claudia Ambrosch-Draxl

Journal:

Computer Physics Communications

Year:

2007

Language:

english

File:

PDF, 955 KB

english, 2007

21

Excitons in organic semiconductors

Peter Puschnig, Claudia Ambrosch-Draxl

Journal:

Comptes Rendus Physique

Year:

2009

File:

PDF, 740 KB

2009

22

Buchbesprechung: Supraleitung. Grundlagen und Anwendungen von W. Buckel und R. Kleiner

Claudia Ambrosch-Draxl

Journal:

Physik in unserer Zeit

Year:

2005

Language:

german

File:

PDF, 85 KB

german, 2005

23

Charge distribution and electric field gradients in YBa2Cu3O7 by band structure calculations

Karlheinz Schwarz, Peter Blaha, Claudia Ambrosch-Draxl

Journal:

International Journal of Quantum Chemistry

Year:

1990

Language:

english

File:

PDF, 473 KB

english, 1990

24

Electronic Interactions between “Pea” and “Pod”: The Case of Oligothiophenes Encapsulated in Carbon Nanotubes

Jia Gao, Pascal Blondeau, Patrizio Salice, Enzo Menna, Barbora Bártová, Cécile Hébert, Jens Leschner, Ute Kaiser, Matus Milko, Claudia Ambrosch-Draxl, Maria Antonietta Loi

Journal:

Year:

2011

Language:

english

File:

PDF, 1.88 MB

english, 2011

25

Carbon Nanotubes: Electronic Interactions between “Pea” and “Pod”: The Case of Oligothiophenes Encapsulated in Carbon Nanotubes (Small 13/2011)

Jia Gao, Pascal Blondeau, Patrizio Salice, Enzo Menna, Barbora Bártová, Cécile Hébert, Jens Leschner, Ute Kaiser, Matus Milko, Claudia Ambrosch-Draxl, Maria Antonietta Loi

Journal:

Year:

2011

File:

PDF, 2.93 MB

2011

26

Fundamentals of inelastic electron scattering

Journal:

Few-Body Systems

Year:

1987

Language:

english

File:

PDF, 36 KB

english, 1987

27

Combined use of small-angle neutron scattering and atom probe tomography for the analysis of precipitates in a Fe-15 m% Co-25

Elisabeth Eidenberger, Erich Stergar, Harald Leitner, Peter Staron, Jürgen Spitaler, Claudia Ambrosch-Draxl, Helmut Clemens

Journal:

Applied Physics A: Materials Science & Processing

Year:

2009

Language:

english

File:

PDF, 578 KB

english, 2009

28

First-principles approach to the understanding of π-conjugated organic semiconductors

Peter Puschnig, Claudia Ambrosch-Draxl

Journal:

Monatshefte für Chemie - Chemical Monthly

Year:

2008

Language:

english

File:

PDF, 398 KB

english, 2008

29

Pressure study of structural properties and phonons in YBa2Cu3O7

Claudia Ambrosch-Draxl, Robert Kouba

Journal:

Journal of Low Temperature Physics

Year:

1999

Language:

english

File:

PDF, 283 KB

english, 1999

30

AB-INITIO STUDY ON THE EXCITON BINDING ENERGIES IN ORGANIC SEMICONDUCTORS

HUMMER, KERSTIN, PUSCHNIG, PETER, SAGMEISTER, STEPHAN, AMBROSCH-DRAXL, CLAUDIA

Journal:

Modern Physics Letters B

Year:

2006

Language:

english

File:

PDF, 586 KB

english, 2006

31

Semiconductor superlattices in Voigt geometry

Claudia Draxl, M. Kriechbaum

Journal:

Zeitschrift für Physik B Condensed Matter

Year:

1987

Language:

english

File:

PDF, 420 KB

english, 1987

32

A1gphonons in YBa2Cu3O7by first-principles atomic-force calculations

Robert Kouba, Robert Abt, Claudia Ambrosch-Draxl

Journal:

Czechoslovak Journal of Physics

Year:

1996

Language:

english

File:

PDF, 233 KB

english, 1996

33

Geometry effects on the electronic properties of YBa2Cu3O7

Bernd Zangger, Claudia Ambrosch-Draxl

Journal:

Zeitschrift für Physik B Condensed Matter

Year:

1997

Language:

english

File:

PDF, 554 KB

english, 1997

34

First-principles band-structure calculations as a tool for the quantitative interpretation of Raman spectra of high temperature superconductors

Claudia Ambrosch-Draxl, Robert Kouba, Peter Knoll

Journal:

Zeitschrift für Physik B Condensed Matter

Year:

1997

Language:

english

File:

PDF, 260 KB

english, 1997

35

Volume dependence of the A1gphonons in YBa2Cu3O7

Robert Kouba, Claudia Ambrosch-Draxl

Journal:

Zeitschrift für Physik B Condensed Matter

Year:

1997

Language:

english

File:

PDF, 54 KB

english, 1997

36

Dislocation-core symmetry and slip planes in tungsten alloys: Ab initio calculations and microcantilever bending experiments

Hong Li, Stefan Wurster, Christian Motz, Lorenz Romaner, Claudia Ambrosch-Draxl, Reinhard Pippan

Journal:

Acta Materialia

Year:

2012

Language:

english

File:

PDF, 1.52 MB

english, 2012

37

First-principles calculation of X-ray dichroic spectra within the full-potential linearized augmented planewave method: An implementation into the Wien2k code

Lorenzo Pardini, Valerio Bellini, Franca Manghi, Claudia Ambrosch-Draxl

Journal:

Computer Physics Communications

Year:

2012

Language:

english

File:

PDF, 276 KB

english, 2012

38

Time-dependent density functional theory versus Bethe–Salpeter equation: an all-electron study

Sagmeister, Stephan, Ambrosch-Draxl, Claudia

Journal:

Physical Chemistry Chemical Physics

Year:

2009

Language:

english

File:

PDF, 865 KB

english, 2009

39

Optical Constants and Inelastic Electron-Scattering Data for 17 Elemental Metals

Werner, Wolfgang S. M., Glantschnig, Kathrin, Ambrosch-Draxl, Claudia

Journal:

Journal of Physical and Chemical Reference Data

Year:

2009

Language:

english

File:

PDF, 3.41 MB

english, 2009

40

Stacking-fault energy and anti-Invar effect in Fe-Mn alloy from first principles

Reyes-Huamantinco, Andrei, Puschnig, Peter, Ambrosch-Draxl, Claudia, Peil, Oleg E., Ruban, Andrei V.

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 396 KB

english, 2012

41

The influence of interstitial carbon on the γ-surface in austenite

Hojjat Gholizadeh, Claudia Draxl, Peter Puschnig

Journal:

Acta Materialia

Year:

2013

Language:

english

File:

PDF, 1.60 MB

english, 2013

42

FHI-gap: A code based on the all-electron augmented plane wave method

Hong Jiang, Ricardo I. Gómez-Abal, Xin-Zheng Li, Christian Meisenbichler, Claudia Ambrosch-Draxl, Matthias Scheffler

Journal:

Computer Physics Communications

Year:

2013

Language:

english

File:

PDF, 478 KB

english, 2013

43

Predicting the electronic structure of weakly interacting hybrid systems: The example of nanosized peapod structures

Milko, Matus, Puschnig, Peter, Draxl, Claudia

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 1.12 MB

english, 2012

44

Importance of Van Der Waals Interaction for Organic Molecule-Metal Junctions: Adsorption of Thiophene on Cu(110) as a Prototype

Sony, Priya, Puschnig, Peter, Nabok, Dmitrii, Ambrosch-Draxl, Claudia

Journal:

Physical Review Letters

Year:

2007

Language:

english

File:

PDF, 508 KB

english, 2007

45

Structure Solution of the 6,13-Pentacenequinone Surface-Induced Polymorph by Combining X-ray Diffraction Reciprocal-Space Mapping and Theoretical Structure Modeling

Salzmann, Ingo, Nabok, Dmitrii, Oehzelt, Martin, Duhm, Steffen, Moser, Armin, Heimel, Georg, Puschnig, Peter, Ambrosch-Draxl, Claudia, Rabe, Jürgen P., Koch, Norbert

Journal:

Crystal Growth & Design

Year:

2011

Language:

english

File:

PDF, 4.39 MB

english, 2011

46

Electronic, optical, and structural properties of oligophenylene molecular crystals under high pressure: An ab initio investigation

Puschnig, Peter, Hummer, Kerstin, Ambrosch-Draxl, Claudia, Heimel, Georg, Oehzelt, Martin, Resel, Roland

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 253 KB

english, 2003

47

Ab initio study of anthracene under high pressure

Hummer, Kerstin, Puschnig, Peter, Ambrosch-Draxl, Claudia

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 425 KB

english, 2003

48

Lowest Optical Excitations in Molecular Crystals: Bound Excitons versus Free Electron-Hole Pairs in Anthracene

Hummer, Kerstin, Puschnig, Peter, Ambrosch-Draxl, Claudia

Journal:

Physical Review Letters

Year:

2004

Language:

english

File:

PDF, 608 KB

english, 2004

49

[Springer Series in Materials Science] Small Organic Molecules on Surfaces Volume 173 || The Structure of Molecular Orbitals Investigated by Angle-Resolved Photoemission

Sitter, Helmut, Draxl, Claudia, Ramsey, Michael

Year:

2013

Language:

english

File:

PDF, 3.19 MB

english, 2013

50

[Springer Series in Materials Science] Small Organic Molecules on Surfaces Volume 173 || || Front_matter

Sitter, Helmut, Draxl, Claudia, Ramsey, Michael

Year:

2013

File:

PDF, 25 KB

2013