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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

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

3

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

4

Ab initio calculations of grain boundaries in bcc metals

Scheiber, Daniel, Pippan, Reinhard, Puschnig, Peter, Romaner, Lorenz

Journal:

Modelling and Simulation in Materials Science and Engineering

Year:

2016

Language:

english

File:

PDF, 1.04 MB

english, 2016

5

Light‐Assisted Charge Propagation in Networks of Organic Semiconductor Crystallites on Hexagonal Boron Nitride

Matković, Aleksandar, Genser, Jakob, Kratzer, Markus, Lüftner, Daniel, Chen, Zhongrui, Siri, Olivier, Puschnig, Peter, Becker, Conrad, Teichert, Christian

Journal:

Advanced Functional Materials

Year:

2019

Language:

english

File:

PDF, 2.63 MB

english, 2019

6

Excitons in organic semiconductors

Peter Puschnig, Claudia Ambrosch-Draxl

Journal:

Comptes Rendus Physique

Year:

2009

File:

PDF, 740 KB

2009

7

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

8

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

9

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

10

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

11

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

12

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

13

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

14

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

15

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

16

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

17

Crystal and electronic structures of pentacene thin films from grazing-incidence x-ray diffraction and first-principles calculations

Nabok, Dmitrii, Puschnig, Peter, Ambrosch-Draxl, Claudia, Werzer, Oliver, Resel, Roland, Smilgies, Detlef-M.

Journal:

Physical Review B

Year:

2007

Language:

english

File:

PDF, 290 KB

english, 2007

18

First-principles calculation of hot-electron scattering in metals

Ladstädter, Florian, Hohenester, Ulrich, Puschnig, Peter, Ambrosch-Draxl, Claudia

Journal:

Physical Review B

Year:

2004

Language:

english

File:

PDF, 692 KB

english, 2004

19

Evidence of Hybrid Excitons in Weakly Interacting Nanopeapods

Milko, Matus, Puschnig, Peter, Blondeau, Pascal, Menna, Enzo, Gao, Jia, Loi, Maria Antonietta, Draxl, Claudia

Journal:

The Journal of Physical Chemistry Letters

Year:

2013

Language:

english

File:

PDF, 1.31 MB

english, 2013

20

Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory

Puschnig, Peter, Amiri, Peiman, Draxl, Claudia

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 726 KB

english, 2012

21

High pressure x-ray study on anthracene

Oehzelt, Martin, Heimel, Georg, Resel, Roland, Puschnig, Peter, Hummer, Kerstin, Ambrosch-Draxl, Claudia, Takemura, Kenichi, Nakayama, Atsuko

Journal:

The Journal of Chemical Physics

Year:

2003

Language:

english

File:

PDF, 866 KB

english, 2003

22

Optical absorption spectra of semiconductors and insulators including electron-hole correlations: An ab initio study within the LAPW method

Puschnig, Peter, Ambrosch-Draxl, Claudia

Journal:

Physical Review B

Year:

2002

Language:

english

File:

PDF, 177 KB

english, 2002

23

Si-Ge superstructure from first principles

Ahmadpour Monazam, Mohammad Reza, Hingerl, Kurt, Puschnig, Peter

Journal:

Physical Review B

Year:

2013

Language:

english

File:

PDF, 563 KB

english, 2013

24

Unexpected interplay of bonding height and energy level alignment at heteromolecular hybrid interfaces

Stadtmüller, Benjamin, Lüftner, Daniel, Willenbockel, Martin, Reinisch, Eva M., Sueyoshi, Tomoki, Koller, Georg, Soubatch, Serguei, Ramsey, Michael G., Puschnig, Peter, Tautz, F. Stefan, Kumpf, Christ

Journal:

Nature Communications

Year:

2014

Language:

english

File:

PDF, 2.09 MB

english, 2014

25

Experimental and theoretical electronic structure of quinacridone

Lüftner, Daniel, Refaely-Abramson, Sivan, Pachler, Michael, Resel, Roland, Ramsey, Michael G., Kronik, Leeor, Puschnig, Peter

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 1.40 MB

english, 2014

26

Density-functional study for the oligomers of poly( para -phenylene): Band structures and dielectric tensors

Puschnig, Peter, Ambrosch-Draxl, Claudia

Journal:

Physical Review B

Year:

1999

Language:

english

File:

PDF, 393 KB

english, 1999

27

Epitaxy of Rodlike Organic Molecules on Sheet Silicates—A Growth Model Based on Experiments and Simulations

Simbrunner, Clemens, Nabok, Dmitrii, Hernandez-Sosa, Gerardo, Oehzelt, Martin, Djuric, Tatjana, Resel, Roland, Romaner, Lorenz, Puschnig, Peter, Ambrosch-Draxl, Claudia, Salzmann, Ingo, Schwabegger, G

Journal:

Journal of the American Chemical Society

Year:

2011

Language:

english

File:

PDF, 4.53 MB

english, 2011

28

Alternating chirality in the monolayer H2TPP on Cu(110)–(2 × 1)O

Wagner, Margareta, Puschnig, Peter, Berkebile, Stephen, Netzer, Falko P., Ramsey, Michael G.

Journal:

Physical Chemistry Chemical Physics

Year:

2013

Language:

english

File:

PDF, 5.17 MB

english, 2013

29

A momentum space view of the surface chemical bond

Berkebile, Stephen, Ules, Thomas, Puschnig, Peter, Romaner, Lorenz, Koller, Georg, Fleming, Alexander J., Emtsev, Konstantin, Seyller, Thomas, Ambrosch-Draxl, Claudia, Netzer, Falko P., Ramsey, Michae

Journal:

Physical Chemistry Chemical Physics

Year:

2011

Language:

english

File:

PDF, 2.51 MB

english, 2011

30

Interchain interaction and Davydov splitting in polythiophene crystals: An ab initio approach

Bussi, Giovanni, Ruini, Alice, Molinari, Elisa, Caldas, Marilia J., Puschnig, Peter, Ambrosch-Draxl, Claudia

Journal:

Applied Physics Letters

Year:

2002

Language:

english

File:

PDF, 315 KB

english, 2002

31

Orbital tomography of hybridized and dispersing molecular overlayers

Ules, Thomas, Lüftner, Daniel, Reinisch, Eva Maria, Koller, Georg, Puschnig, Peter, Ramsey, Michael G.

Journal:

Physical Review B

Year:

2014

Language:

english

File:

PDF, 2.19 MB

english, 2014

32

-conjugated organic molecular crystals: A first-principles study

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

Journal:

Physical Review B

Year:

2008

Language:

english

File:

PDF, 203 KB

english, 2008

33

Photoisomerization for a molecular switch in contact with a surface

Henzl, Jörg, Puschnig, Peter, Ambrosch-Draxl, Claudia, Schaate, Andreas, Ufer, Boris, Behrens, Peter, Morgenstern, Karina

Journal:

Physical Review B

Year:

2012

Language:

english

File:

PDF, 701 KB

english, 2012

34

Hot-electron lifetimes in metals: A combined ab initio calculation and ballistic electron emission spectroscopy analysis

Ladstädter, Florian, de Pablos, Pilar F., Hohenester, Ulrich, Puschnig, Peter, Ambrosch-Draxl, Claudia, de Andrés, Pedro L., García-Vidal, Francisco J., Flores, Fernando

Journal:

Physical Review B

Year:

2003

Language:

english

File:

PDF, 263 KB

english, 2003

35

Suppression of Electron-Hole Correlations in 3D Polymer Materials

Puschnig, Peter, Ambrosch-Draxl, Claudia

Journal:

Physical Review Letters

Year:

2002

Language:

english

File:

PDF, 101 KB

english, 2002

36

Ab initio description of segregation and cohesion of grain boundaries in W–25at.% Re alloys

Scheiber, Daniel, Razumovskiy, Vsevolod I., Puschnig, Peter, Pippan, Reinhard, Romaner, Lorenz

Journal:

Acta Materialia

Year:

2015

Language:

english

File:

PDF, 2.65 MB

english, 2015

37

, 0.25, 0.5, 0.75, 1) alloys

Namjoo, Shirin, Rozatian, Amir S. H., Jabbari, Iraj, Puschnig, Peter

Journal:

Physical Review B

Year:

2015

Language:

english

File:

PDF, 1.31 MB

english, 2015

38

Excitonic Effects in Anthracene under High Pressure from First Principles

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

Journal:

Physica Scripta

Year:

2004

Language:

english

File:

PDF, 168 KB

english, 2004

39

CuPc/Au(110): Determination of the azimuthal alignment by a combination of angle-resolved photoemission and density functional theory

Lüftner, Daniel, Milko, Matus, Huppmann, Sophia, Scholz, Markus, Ngyuen, Nam, Wießner, Michael, Schöll, Achim, Reinert, Friedrich, Puschnig, Peter

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

2014

Language:

english

File:

PDF, 2.35 MB

english, 2014

40

The role of polymorphism in organic thin films: oligoacenes investigated from first principles

Ambrosch-Draxl, Claudia, Nabok, Dmitrii, Puschnig, Peter, Meisenbichler, Christian

Journal:

New Journal of Physics

Year:

2009

Language:

english

File:

PDF, 2.55 MB

english, 2009

41

Influence of pressure on the structure and electronic properties of the layered superconductor Y 2 C 2 I 2

Ahn, Kyungsoo, Kremer, Reinhard K, Simon, Arndt, Marshall, William G, Puschnig, Peter, Ambrosch-Draxl, Claudia

Journal:

Journal of Physics Condensed Matter

Year:

2005

Language:

english

File:

PDF, 677 KB

english, 2005

42

Orbital tomography: Molecular band maps, momentum maps and the imaging of real space orbitals of adsorbed molecules

Offenbacher, Hannes, Lüftner, Daniel, Ules, Thomas, Reinisch, Eva Maria, Koller, Georg, Puschnig, Peter, Ramsey, Michael G.

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

2015

Language:

english

File:

PDF, 3.76 MB

english, 2015

43

Simulation of angle-resolved photoemission spectra by approximating the final state by a plane wave: From graphene to polycyclic aromatic hydrocarbon molecules

Puschnig, Peter, Lüftner, Daniel

Journal:

Journal of Electron Spectroscopy and Related Phenomena

Year:

2015

Language:

english

File:

PDF, 5.13 MB

english, 2015

44

Ab-initio search for cohesion-enhancing solute elements at grain boundaries in molybdenum and tungsten

Scheiber, Daniel, Pippan, Reinhard, Puschnig, Peter, Ruban, Andrei, Romaner, Lorenz

Journal:

International Journal of Refractory Metals and Hard Materials

Year:

2016

Language:

english

File:

PDF, 955 KB

english, 2016

45

alloy

Razumovskiy, Vsevolod I., Reyes-Huamantinco, Andrei, Puschnig, Peter, Ruban, A. V.

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 699 KB

english, 2016

46

Gap plasmonics of silver nanocube dimers

Knebl, Dario, Hörl, Anton, Trügler, Andreas, Kern, Johannes, Krenn, Joachim R., Puschnig, Peter, Hohenester, Ulrich

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 1.14 MB

english, 2016

47

Elektronenorbitale in 3D

Koller, Georg, Puschnig, Peter, Gottwald, Alexander, Tautz, F. Stefan

Journal:

Physik in unserer Zeit

Year:

2016

Language:

german

File:

PDF, 924 KB

german, 2016

48

Continuous or discrete: Tuning the energy level alignment of organic layers with alkali dopants

Ules, Thomas, Lüftner, Daniel, Reinisch, Eva Maria, Koller, Georg, Puschnig, Peter, Ramsey, Michael G.

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 2.12 MB

english, 2016

49

Spectroscopic STM studies of single pentacene molecules on

Gall, Johannes, Zeppenfeld, Peter, Sun, Lidong, Zhang, Li, Luo, Yang, Dong, Zhenchao, Hu, Chunguang, Puschnig, Peter

Journal:

Physical Review B

Year:

2016

Language:

english

File:

PDF, 1.09 MB

english, 2016

50

Epitaxy of highly ordered organic semiconductor crystallite networks supported by hexagonal boron nitride

Matković, Aleksandar, Genser, Jakob, Lüftner, Daniel, Kratzer, Markus, Gajić, Radoš, Puschnig, Peter, Teichert, Christian

Journal:

Scientific Reports

Year:

2016

Language:

english

File:

PDF, 1.26 MB

english, 2016