Publications

Check out Peter Puschnig's publications on OrcID, Web of Science, Google scholar

• W. Bennecke, Disentangling the multiorbital contributions of excitons by photoemission exciton tomography, Nature Communications 15, 1804 (2024).
• M. Klein et al., Peri-tetracene from 1,1'-bitetracene: Zipping up structurally defined graphene nanoribbons, J. Phys. Chem. C. 128, 4048-4059 (2024).
• H. Kirschner et al., Quantitative reconstruction of atomic orbital densities of neon from partial cross sections, Physical Review A 109, 012814 (2024).

• T. Bone et al., Orientation, electronic decoupling and band dispersion of heptacene on modified and nanopatterned copper surfaces, Journal of Physics: Condensed Matter 35, 475003 (2023).
• C. Kern et al., Photoemission Orbital Tomography for Excitons in Organic Molecules, Phys. Rev B 108, 085132 (2023).
• C. Kern et al., Simple extension of the plane-wave final state in photoemission: Bringing understanding to the photon-energy dependence of two-dimensional materials, Physical Review Research 5, 033075 (2023).
• A. Windischbacher et al., Computational Study on the Adsorption of Small Molecules to Surface-Supported Ni-Porphyrins, Inorganica Chimica Acta 558, 121719 (2023)
• D. Janas et al., Metalloporphyrins on Oxygen-Passivated Iron: Conformation and Order Beyond the First Layer, Inorganica Chimica Acta 557, 121705 (2023).
• I. Cojocariu et al., Surface-mediated spin locking and thermal unlocking in a two-dimensional molecular array, Advanced Science, 2300223 (2023)

• Presel et al., Charge and adsorption height dependence of the self-metalation of porphyrins on ultrathin MgO(001) films, Phys. Chem. Chem. Phys. 24, 28540-28547 (2022).
• Haags et al., Benchmarking theoretical electronic structure methods with photoemission orbital tomography, arXiv 2209.11516 (2022)
• Hurdax et al., Large Distortion of Fused Aromatics on Dielectric Interlayers Quantified by Photoemission Orbital Tomography, ACS Nano 16, 17435 (2022
• Yang et al., Momentum-selective orbital hybridization, Nature Communications 13, 5148 (2022)
• Thomas et al., A One-Dimensional High-Order Commensurate Phase of Tilted Molecules, Phys. Chem. Chem. Phys. 24, 9118-9122 (2022)
• Haags et al., Momentum-space imaging of σ-orbitals for chemical analysis, Science Advances 8, eabn0819 (2022)
• Stredansky et al., Disproportionation of Nitric Oxide at a Surface-Bound Nickel Porphyrinoid, Angew. Chem. Int. Ed.  61, e202201916 (2022)
• Sättele et al. Hexacene on Cu(110) and Ag(110): Influence of the Substrate on Molecular Orientation and Interfacial Charge Transfer, J. Phys. Chem. C 126, 5036-5045 (2022)

• Namjoo and Puschnig, Optical properties of InAs, InSb and InAs_xSb_1-x (x=0.25, 0.5, 0.75) alloys under strain, Computational Condensed Matter xx, e00610 (2021).
• Di Santo et al., Orbital Mapping of Semiconducting Perylenes on Cu(111), J. Phys. Chem C 125, 24477-24486 (2021).
• Sturmeit et al., Room-temperature on-spin-switching and tuning in a porphyrin-based multifunctional interface, Small 17, 2104779 (2021).
• Cojocariu et al., Insight into intramolecular chemical structure modifications by on-surface reaction using photoemission tomography, Chem. Commun.  57, 3050-3053 (2021).
• Boné et al., Demonstrating the Impact of the Adsorbate Orientation on the Charge Transfer at Organic-Metal Interfaces, J. Chem. Phys. C 125, 9129-9137 (2021)
• Wallauer et al., Tracing orbital images on ultrafast time scales, Science 371, 1056-1059 (2021)
• Sättele et al., Going beyond Pentacene: Photoemission Tomography of a Heptacene Monolayer on Ag(110), J. Chem. Phys. C 125, 2918-2925 (2021)
• Brandstetter et al., kMap.py: A Python program for simulation and data analysis in photoemission tomography, Computer Physics Communications  263, 107905 (2021)
• Cojocariu et al., Ferrous to ferric transition in Fe-phthalocyanine driven by NO2 exposure, Chemistry - A European Journal 27, 3526-3535 (2021)
• Egger et al., Charge-promoted self-metalation of porphyrins on an oxide surface, Angew. Chem. Int. Ed. 60, 5078-5082 (2021)

• Haags et al., Kekulene: On-Surface Synthesis, Orbital Structure, and Aromatic Stabilization, ACS Nano 14, 15766-15775 (2020)
• Hurdax et al., Controlling the electronic and physical coupling on dielectric thin films, Beilstein Journal of Nanotechnology 11, 1492-1503 (2020)
• Sturmeit et al., Molecular anchoring stabilizes low valence Ni(I)TPP on copper against thermally induced chemical changes, J. Mater. Chem. C 8, 8876-8886 (2020)
• Hurdax et al., Controlling the Charge Transfer across Thin Dielectric Interlayers, Advanced Materials Interfaces 7, 2000592 (2020)
• Haag et al., Signatures of an atomic crystal in the band structure of a C_60 thin film, Phys. Rev. B 101, 165422 (2020)
• Metzger et al., Plane-wave final state for photoemission from nonplanar molecules at a metal-organic interface, Phys. Rev. B 101, 165421 (2020)

• Yang et al., Coexisting Charge States in a Unary Organic Monolayer Film on a Metal, The Journal of Physical Chemistry Letters 10, 6438-6445 (2019)
• Matkovic et al., Light-Assisted Charge Propagation in Networks of Organic Semiconductor Crystallites on Hexagonal Boron Nitride, Advanced Functional Materials 29, 1903816 (2019)
• Yang et al., Identifying surface reaction intermediates with photoemission tomography, Nature Communications 10, 3189 (2019)
• Egger et al., Can photoemission tomography be useful for small, strongly-interacting adsorbate systems?, New J. Phys. 21, 043003 (2019)
• Hollerer et al., Scanning Tunneling Microscopy of the Ordered Water Monolayer on MgO(001)/Ag(001) Ultrathin Films, J. Phys. Chem. C 123, 3711-3718 (2019)

• Zamborlini et al., On-surface nickel porphyrin mimics reactive center of enzyme cofactor, Chem. Commun. 54, 13423 (2018)
• Scheiber et al., Impact of solute-solute interactions on grain boundary segregation and cohesion in molybdenum, Physical Review Materials 2, 093609 (2018)
• Yang et al., On the Decoupling of Molecules at Metal Surfaces, Chem. Comm. 54, 9039-9042 (2018)
• Hollerer et al., Growth study of para-sexiphenyl on Ag(001): From single molecule to crystalline film, Surface Science 678, 149-156 (2018)
• Kollmann et al., Synthesis and combined experimental and theoretical characterization of dihydro-tetraaza-acenes, J. Phys. Chem. C 122, 6475-6482 (2018)
• Graus et al., Degeneracy Lifting of Adsorbate Orbitals Imaged by High-Resolution Momentum Microscopy, Journal of the Physical Society of Japan 87, 061009 (2018)
• Popov et al., Point defects at Sigma-5(012)[100] grain boundary in TiN and the early stages of Cu diffusion: an ab initio study, Acta Materialia 144, 496-504 (2018)

• Puschnig et al., Photoemission Tomography: Valence Band Photoemission as a Quantitative Method for Investigating Molecular Films, in: Reference Module in Chemistry, Molecular Sciences and Chemical Engineering, Elsevier (2017)
• Lueftner et al., Understanding the photoemission distribution of strongly interacting two-dimensional overlayers, Phys. Rev. B 96, 125402 (2017)
• Zamborlini et al., Multi-orbital charge transfer at highly oriented organic/metal interfaces, Nature Communications 8, 335 (2017)
• Dengg et al., Thermal expansion coefficient of WRe alloys from first principles, Phys. Rev. B 96, 035148 (2017)
• Hollerer et al., Charge Transfer and Orbital Level Alignment at Inorganic/Organic Interfaces: The Role of Dielectric Interlayers, ACS Nano 11, 6252-6260 (2017)
• Udhardt et al., Influence of Film and Substrate Structure on Photoelectron Momentum Maps of Coronene Thin Films on Ag(111), J. Phys. Chem. C 121, 12285-12293 (2017)
• Puschnig et al., Energy Ordering of Molecular Orbitals, J. Phys. Chem. Lett. 8, 208-213 (2017)

• Matkovic et al., Epitaxy of highly ordered organic semiconductor crystallite networks supported by hexagonal boron nitride, Scientific Reports 6, 38519 (2016)
• Schoenauer et al., Charge transfer and symmetry reduction at the CuPc/Ag(110) interface studied by photoemission tomography, Phys. Rev. B 94, 205144 (2016)
• Gall et al., Spectroscopic STM studies of single pentacene molecules on Cu(110)_c(6x2)O, Phys. Rev. B 94, 195441 (2016)
• Scheiber et al., Ab-initio search for cohesion-enhancing impurity elements at grain boundaries in molybdenum and tungsten, Modelling Simul. Mater. Sci. Eng. 24, 085009 (2016)
• Bochkarev et al., A single-volume approach for vacancy formation thermodynamics calculations, European Physics Letters 116, 16001 (2016)
• Ules et al., Continuous or discrete: Tuning the energy level alignment of organic layers with alkali dopants, Phys. Rev. B 94, 205405 (2016)
• Bochkarev et al., Ab initio study of Cu impurity diffusion in bulk TiN, Phys. Rev. B 94, 104303 (2016)
• Scheiber et al., Ab-initio search for cohesion-enhancing solute elements at grain boundaries in molybdenum and tungsten, International Journal of Refractory Metals and Hard Materials 60, 75-81 (2016)
• Koller et al., Elektronenorbitale in 3D - Photoelektronen-tomographische Bilder von Molekülorbitalen, Physik in unserer Zeit 47, 192-198 (2016)
• Reinisch et al., Layer-resolved photoemission tomography: The p-sexiphenyl bilayer upon Cs doping, Phys. Rev. B 93, 155438 (2016)
• Knebl et al., Gap plasmonics of silver nanocube dimers, Phys. Rev. B 93, 081405(R) (2016)
• Scheiber et al., Ab initio calculations of grain boundaries in bcc metals, Modelling and Simulation in Materials Science and Engineering 24, 035013 (2016)
• Razumovskiy et al., Effect of thermal lattice expansion on the stacking fault energies of fcc Fe and Fe75Mn25 alloy, Phys. Rev. B 93, 054111 (2016)

• Mühlbacher et al., Cu diffusion in single-crystal and polycrystalline TiN barrier layers: A high-resolution experimental study supported by first-principles calculations, Journal of Applied Physics 118, 085307 (2015)
• Weiss et al., Exploring three-dimensional orbital imaging with energy dependent photoemission tomography, Nature Communications 6, 8287 (2015)
• Puschnig et al., Simulation of angle-resolved photoemission spectra byapproximating the final state by a plane wave: from graphene topolycyclic aromatic hydrocarbon molecules, invited paper: J. Elec. Spectr. Rel. Phen. 200, 193-208 (2015)
• Offenbacher et al., Orbital tomography: molecular band maps, momentum maps and the imaging of real space orbitals of adsorbed molecules, invited paper: J. Elec. Spectr. Rel. Phen. 200A, 92-101 (2015)
• Namjoo et al., Optical study of narrow band gap InAs_xSb_(1-x) (x=0, 0.25, 0.5, 0.75, 1) alloys, Phys. Rev. B 91, 205205 (2015)
• Scheiber et al., Ab-initio description of segregation and cohesion of grain boundaries in WRe alloys, Acta Materialia 88, 180-189 (2015)
• Willenbockel et al., The interplay between interface structure, energy level alignment and chemical bonding strength at organic-metal interfaces, Phys. Chem. Chem. Phys. 17, 1530-1548 (2015)

• Dauth et al., Angle resolved photoemission from organic semiconductors: orbital imaging beyond the molecular orbital interpretation, New Journal of Physics 16, 103005 (2014)
• Ules et al., Orbital Tomography of Hybridized and Dispersing Molecular Overlayers, Phys. Rev. B 90, 155430 (2014)
• Lüftner et al., Experimental and theoretical electronic structure of quinacridone, Phys. Rev. B 90, 075204 (2014)
• Lüftner et al., CuPc/Au(110): Determination of the azimuthal alignment by combination of a angle-resolved photoemission and density functional theory, Journal of Electron Spectroscopy and Related Phenomena 195, 293-300 (2014)
• Stadtmueller et al., Unexpected interplay of bonding height and energy level alignment at heteromolecular hybrid interfaces, Nature Communications 5, 3685 (2014)
• Reinisch et al., Development and character of gap states on alkali doping of molecular films, New Journal of Physics 16, 023011 (2014)
• Lüftner et al., Imaging the wave functions of adsorbed molecules, Proc. Natl. Aca. Sci. (PNAS) 111, 605-610 (2014)

• Puschnig et al., Excited State Properties of Organic Semiconductors: Breakdown of the Tamm-Dancoff Approximation, arXiv:1306.3790 (2013)
• Wiessner et al., Lateral band formation and hybridization in molecular monolayers: NTCDA on Ag(110) and Cu(100), Phys. Rev. B 88, 075437 (2013)
• Monazam et al., Quasiparticle band structure and optical properties of the alpha-12 Si-Ge superstructure from first principles, Phys. Rev. B 88, 075314 (2013)
• Gamsjäger et al., Diffusive and massive phase transformations in Ti-Al-Nb alloys - Modelling and experiments, Intermetallics 38, 126-138 (2013)
• Wagner et al., Alternating chirality in the monolayer H2TPP on Cu(110)-(2x1)O, Phys. Chem. Chem. Phys. 15, 4691-4698 (2013)
• Willenbockel et al., Energy offsets within a molecular monolayer: The influence of the molecular environment, New Journal of Physics 15, 033017 (2013)
• Wießner et al., Substrate-mediated band-dispersion of adsorbate molecular states, Nature Communications 4, 1514 (2013)
• Olovsson et al., 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)
• Golesorkhtabar et al., ElaStic: A universal tool for calculating elastic constants from first principles, Comp. Phys. Comm. 184, 1861-1873 (2013)
• Milko et al., Evidence of hybrid excitons in weakly interacting nano-peapods, J. Phys. Chem. Lett. 4, 2664-2667 (2013)
• Gholizadeh et al., The influence of interstitial carbon on the gamma-surface in austenite, Acta Materialia 61, 341-349 (2013)

• Stadtmueller et al., Orbital tomography for highly symmetric adsorbate systems, European Physics Letters 100, 26008 (2012)
• Salzmann et al., Epitaxial growth of pi-stacked perfluoropentacene on graphene-coated quartz, ACS Nano 6, 10874-10883 (2012)
• Puschnig et al., The Structure of Molecular Orbitals Investigated by Angle-Resolved Photoemission, in: Small Molecules on Surfaces - Fundamentals and Applications (2012)
• Wießner et al., Different views on the electronic structure of nanoscale graphene: aromatic molecule versus quantum dot, New Journal of Physics 14, 113008 (2012)
• Milko et al., Predicting the electronic structure of weakly interacting hybrid systems: The example of nanosized pea-pod structures, Phys. Rev. B 86, 155416 (2012)
• Puschnig et al., Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory, Phys. Rev. B 86, 085107 (2012) pdf from arxiv
• Reyes-Huamantinco et al., Stacking-Fault Energy and Anti-Invar Effect in FeMn Alloys, Phys. Rev. B 86, 060201(R) (2012) pdf from arxiv
• Henzl et al., Photoisomerization for a molecular switch in contact with a surface, Phys. Rev. B 85, 035410 (2012)

• Puschnig et al., Orbital tomography: Deconvoluting photoemission spectra of organic molecules, Phys. Rev. B 84, 235427 (2011)
• Flesch et al., Microstructure and Phase Behavior of a Quinquethiophene-Based Self-Assembled Monolayer as a Function of Temperature, J. Phys. Chem. C 115, 22925-22930 (2011)
• Olovsson et al., 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)
• Nabok et al., noloco: An efficient implementation of van der Waals density functionals based on a Monte-Carlo integration technique, Comp. Phys. Commun. 182, 1657-1662 (2011)
• Potocar et al., Initial stages of a para-hexaphenyl film growth on amorphous mica, Phys. Rev. B 83, 075423 (2011)
• Simbrunner et al., Epitaxy of Rodlike Organic Molecules on Sheet Silicates Growth Model Based on Experiments and Simulations, J. Am. Chem. Soc. 133, 3056-3062 (2011)
• Berkebile et al., A momentum space view of the surface chemical bond, Phys. Chem. Chem. Phys. 13, 3604-3611 (2011)
• Salzmann et al., Structure Solution of the 6,13-Pentacenequinone Surface-Induced Polymorph by Combining X-ray Diffraction Reciprocal-Space Mapping and Theoretical Structure Modeling, Crystal Growth & Design 11, 600-606 (2011)

• Ziroff et al., Hybridization of Organic Molecular Orbitals with Substrate States at Interfaces: PTCDA on Silver, Phys. Rev. Lett. 104, 2330041 (2010)
• Chakraborty et al., ATAT@WIEN2k: An interface for cluster expansion based on the linearized augmented planewave method, Comp. Phys. Commun. 181, 913 (2010)

• Puschnig et al., Toward an Ab-initio Description of Organic Thin Film Growth, Springer Series in Solid State Sciences 129, 3 (2009)
• Olovsson et al., Near-edge structures from first principles all-electron Bethe-Salpeter equation calculations, J. Phys: Condens. Matter 21, 104205 (2009)
• Ambrosch-Draxl et al., The role of polymorphism in organic films: The oligoacenes investigated from first principles, New J. Phys. 11, (2009) (invited paper)
• Puschnig et al., Reconstruction of molecular orbital densities from photoemission data, Science 326, 702-706 (2009) (free access pdf and abstract)
• Romaner et al., Theoretical study of PTCDA adsorbed on the coinage metal surfaces, Ag(111), Au(111), and Cu(111), New Journal of Physics 11, 053010 (2009)
• Berkebile et al., The electronic structure of pentacene revisited, Journal of Electron Spectroscopy and Related Phenomena 174, 22-27 (2009)
• Berkebile et al., Angle-resolved photoemission of chain-like molecules: the electronic band structure of sexithiophene and sexiphenyl, Appl. Phys. A 95, 101-105 (2009)
• Moser et al., Crystal structure determination from two-dimensional powders: A combined experimental and theoretical approach, Eur. Phys. J. Special Topics 168, 59-65 (2009)
• Olovsson et al., All-electron Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures, Phys. Rev. B 79, 041102(R) (2009)
• Puschnig et al., Excitions in Organic Semicondcutors, C.R. Physique 10, 504 (2009)

• Hlawacek et al., Characterization of Step-Edge Barriers in Organic Thin-Film Growth, Science 321, 108 (2008)
• Nabok et al., Cohesive and Surface Energies of pi-Conjugated Organic Molecular Crystals, Phys. Rev. B 77, 245316 (2008)
• Berkebile et al., Electronic band structure of pentacene: An experimental and theoretical study, Phys. Rev. B 77, 115312 (2008)
• Puschnig et al., First-principles approach to the understanding of pi-conjugated organic semiconductors, Chemical monthly 139, 389-399 (2008)

• Nabok et al., Crystal and electronic structures of pentacene thin films from grazing-incidence x-ray diffraction and first-principles calculations, Phys. Rev. B 76, 235322 (2007)
• Sony et al., 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)
• Koller et al., Intra- and Intermolecular Band Dispersion in an Organic Crystal, Science 317, 351-355 (2007)

• Puschnig et al., Atomistic Modeling of Optical Properties of Thin Films, Adv. Eng. Mat. 8, 1151-1155 (2006)
• Ambrosch-Draxl et al., Excitonic effects in molecular crystals build up by small molecules, Chem. Phys. 325, 3-8 (2006)
• Hummer et al., Ab-initio study on the excitonic binding energies in organic semiconductors, Mod. Phys. Lett. B 20, 261-280 (2006)

• Ahn et al., Influence of pressure on the structure and electronic properties of the layered superconductor Y2C2I2, J. Phys.: Condens. Matter 17, S3121 (2005)
• Puschnig, Trnsys simulation model for an energy storage with PCM slurries and/or PCM modules, 2nd Phase Change Material and Slurry, Yverdon-les-Bains (2005)
• Puschnig et al., Simulation model for a phase change material storage, 15. Symposium Thermische Solarenergie (2005)

• Ladstaedter et al., First-principles calculation of hot-electron scattering in metals, Phys. Rev. B 70, 235125 (2004)
• Hummer et al., Lowest Optical Excitations in Molecular Crystals: Bound Excitons versus Free Electron-Hole Pairs in Anthracene, Phys. Rev. Lett. 92, 147402 (2004)
• Neuhaeuser et al., KLIMANET - Oesterreichisches Netzwerk Solare Klimatisierung, 14. Symposium Thermische Solarenergie (2004)
• Mach et al., Die thermische Gebaeude- und Anlagensimulation als Planungsinstrument - Ein integrativer Ansatz, Ein integrativer Ansatz, Internationaler Kongress für Gebäude- und Energietechnik e-nova, FH Pinkafeld (2004)
• Hummer et al., Excitonic effects in anthracene under high pressure, Physica Scripta T109, 152 (2004)

• Ladstaedter et al., Hot-electron lifetimes in metals: A combined ab initio calculation and ballistic electron emission spectroscopy analysis, Phys. Rev. B 68, 085107 (2003)
• F. de Pablos et al., Ballistic Electron Emission Spectroscopy Used as a Tool for Determining Accurate Hot-Electron Lifetimes in Metals, AIP Conference Proceedings 696, 829 (2003)
• Oehzelt et al., High Pressure X-ray Study on Anthracene, J. Chem. Phys. 119, 1078 (2003)
• Puschnig et al., Electronic, optical, and structural properties of oligophenylene molecular crystals under high pressure: An ab-initio investigation, Phys. Rev. B 67, 235321 (2003)
• Heimel et al., Chain-length-dependent intermolecular packing in polyphenylenes: a high pressure study, J. Phys.: Condens. Matter 15, 3375 (2003)
• Oehzelt et al., X-ray diffraction study of anthracene under high pressure, Synth. Met. 137, 913 (2003)
• Hummer et al., Calculated Optical Absorption of Anthracene under High Pressure, Synth. Met. 137, 935 (2003)
• Puschnig et al., Excitonic effects in 3D-polyacetylene, Synth. Met. 135-136, 415 (2003)
• Hummer et al., Ab-initio study of anthracene under high pressure, Phys. Rev. B 67, 184105 (2003)
• Ravindran et al., Raman- and infrared-active phonons in superconducting and nonsuperconducting rare-earth transition-metal borocarbides from full-potential calculations, Phys. Rev. B 67, 104507 (2003)

• Puschnig et al., Optical absorption spectra of semi-conductors and insulators including electron-hole correlations: an ab-initio study within the LAPW method, Phys. Rev. B 66, 165105 (2002)
• Puschnig et al., Suppression of Electron-Hole Correlations in 3D Polymer Materials, Phys. Rev. Lett. 85, 056405 (2002)
• Bussi et al., Interchain interaction and Davydov splitting in polythiophene crystals: an ab-initio approach, Appl. Phys. Lett. 80, 4118 (2002)
• Oehzelt et al., Structural properties of anthracene under high pressure, High Pressure Research 22, 343 (2002)
• Puschnig et al., High pressure studies on the optical and electronic properties of para-terphenyl, High Pressure Research 22, 105 (2002)

• Weinmeier et al., High pressure studies of poly-aromatic molecular crystals: optical and electronic properties from first principles, Mat. Res. Soc. Symp. Proc. 665, C8.20 (2001)
• Heimel et al., Structural Properties of conjugated molecular crystals under high pressure, Mat. Res. Soc. Symp. Proc. 665, C5.8 (2001)
• Heimel et al., On The Structure of Oligophenyls, Synth. Met. 119, 371 (2001)
• Puschnig et al., Ab-initio Study on the Inter-molecular Interactions in Polythiophene, Synth. Met. 119, 245 (2001)
• Ambrosch-Draxl et al., Doping effects on the electronic and structural properties of poly(para-phenylene) investigated from first principles, Synth. Met. 119, 211 (2001)
• Puschnig et al., Electronic Properties and Raman Spectra of Rare-Earth Carbide Halides Investigated from First Principles, Phys. Rev. B. 64, 024519 (2001)
• Puschnig et al., Pressure Studies on the Intermolecular Interactions in Biphenyl, Synth. Met. 116, 327 (2001)
• Heimel et al., High Pressure Studies on the Structural Conformation of Oligophenylenes, Synth. Met. 116, 163 (2001)

• Puschnig et al., First-Principles Raman-Studies on Rare-Earth Carbide Halides, Physica C 341-348, 2261 (2000)
• Yang et al., Geometry Dependent Electronic Properties of Highly Fluorescent Conjugated Molecules, Phys. Rev. Lett. 85, 2388 (2000)
• Zojer et al., Structure, morphology and optical properties of highly ordered films of para-sexiphenyl, Phys Rev. B 61, 16538 (2000)

• Yang et al., Influence of the Molecular Geometry on the Photoexcitations of Highly Emissive Organic Semiconductors, SPIE Proceedings 3797, 26-37 (1999)
• Puschnig et al., Density functional study for the oligomers of poly(para-phenylene): band structures and dielectric tensors, Phys Rev. B 60, 7891-7898 (1999)
• Ambrosch-Draxl et al., Electronic properties of PPP-oligomers investigated from first-principles, Synth. Met. 101, 673-674 (1999)
• Puschnig et al., Calculated optical properties of PPP-oligomers, Synth. Met. 101, 671-672 (1999)