Liste der peer-reviewed Publikationen

Peter Puschnig's Publikationen auf OrcID, Web of Science, Google scholar

2026

[187] D. Janas et al., Spin-selective interface engineering in oxide-ferromagnetic junctions via atomic-scale oxygen control,  Advanced Science xxx, xxx (2026)

[186] A. Tavakoli et al., Investigating the Structural Factors Influencing the Magnetic Interaction between Individual Copper Spins in the CuCu4 Metallacrown Complex from Its Bulk Form to Its Adsorption on Au(111), Advanced Materials Interfaces xx e00906 (2026).

[185] A. Haags et al., Multi-Orbital Charge Transfer into Nonplanar Cycloarenes Revealed with CO-Functionalized STM Tips, J. Phys. Chem. Lett. XX, XXX-XXX (2026).

2025

[184] N. Taghizade et al., Mapping the Optical Landscape of a Squaraine Molecule in the Visible and Ultraviolet Energy Range, arXiv:2512.14630.

[183] D. Janas et al., Correlation-Driven d-Band Modifications Promote Chemical Bonding at 3d-Ferromagnetic Surfaces, Small e08952 (2025).

[182] M. Theilen et al., Observing the spatial and temporal evolution of exciton wave functions, arXiv:2511.23001.

[181] S. Kaidisch et al., Photoemission tomography of excitons in 2D systems: momentum-space signatures of correlated electron-hole wave-functions arXiv:2511.14956.

[180] W. Bennecke et al., Hybrid Frenkel–Wannier excitons facilitate ultrafast energy transfer at a 2D–organic interface, Nature Physics 21, 1973-1980 (2025)

[179] M. Niederreiter et al., Microscopic origin of charge transfer at the organic semiconductor MoO3 hybrid interface, J. Chem Phys. C 129, 18822-18830 (2025).

[178] D. Brandstetter et al., Revealing the Character of Coordination Bonding in 2D Metal-Organic Frameworks, Advanced Science 12, e10414 (2025)

[177] J. Brandhoff et al., When Aromaticity Falls Short in Molecule-Surface Interactions, J. Phys. Chem. C 129, 20738-20745 (2025)

[176] N. Kainbacher et al., Relating Structural and Optical Properties of Organic Thin Films on Chemically Inert Substrates, ACS Omega 10, 45103-45112 (2025)

[175] C. Kern et al., Circular dichroism in the photoelectron angular distribution of achiral molecules, arXiv:2507.12113

[174] Z. Ruan et al., Highly structure-selective on-surface synthesis of isokekulene versus kekulene, Angewandte Chemie Int. Ed. 64, e202509932 (2025)

[173] M. Zirwick et al., Highly Ordered Single Domain Peri-tetracene Monolayers on Ag (110), J. Phys. Chem. C 129, 8447-8454 (2025).

[172] A. Haags et al., Tomographic identification of all molecular orbitals in a wide binding-energy range, Phys. Rev. B 111, 165402 (2025).

[171] S. Mearini et al., Substrate Stabilized Charge Transfer Scheme in Coverage Controlled 2D Metal Organic Frameworks, Small 21, 2500507 (2025)

[170] Y. Y. Grisan Qiu et al., Conformation-driven Nickel Redox States and Magnetism in 2D Metal-Organic Frameworks, Advanced Functional Materials 35, 2418186 (2025)

[169] P. Hurdax et al., Integer charge transfer model - PTCDA on MgO(001)/Ag(001) probing the transition from single to double integer charge transfer, J. Phys. Chem. C. 129, 1553-1561 (2025)

2024

[168] F. Feyersinger et al., Dissociation Energies via Embedding Techniques, Journal of Physical Chemistry A 128, 9275-9286 (2024).

[167] S. Mearini et al., Band Structure Engineering in 2D Metal-Organic Frameworks, Advanced Science 11, 2404667 (2024).

[166] D. Baranowski et al., Emergence of Band Structure in a Two-Dimensional Metal–Organic Framework upon Hierarchical Self-Assembly, ACS Nano 18, 19618–19627 (2024)

[165] W. Bennecke et al., Disentangling the multiorbital contributions of excitons by photoemission exciton tomography, Nature Communications 15, 1804 (2024).

[164] M. Klein et al., Peri-tetracene from 1,1'-bitetracene: Zipping up structurally defined graphene nanoribbons, J. Phys. Chem. C. 128, 4048-4059 (2024).

[163] H. Kirschner et al., Quantitative reconstruction of atomic orbital densities of neon from partial cross sections, Physical Review A 109, 012814 (2024).

2023

[162] 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).

[161] C. Kern et al., Photoemission Orbital Tomography for Excitons in Organic Molecules, Phys. Rev B 108, 085132 (2023).

[160] 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).

[159] A. Windischbacher et al., Computational Study on the Adsorption of Small Molecules to Surface-Supported Ni-Porphyrins, Inorganica Chimica Acta 558, 121719 (2023)

[158] D. Janas et al., Metalloporphyrins on Oxygen-Passivated Iron: Conformation and Order Beyond the First Layer, Inorganica Chimica Acta 557, 121705 (2023).

[157] I. Cojocariu et al., Surface-mediated spin locking and thermal unlocking in a two-dimensional molecular array, Advanced Science, 2300223 (2023)

2022

[156] 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).

[155] Hurdax et al., Large Distortion of Fused Aromatics on Dielectric Interlayers Quantified by Photoemission Orbital Tomography, ACS Nano 16, 17435 (2022)

[154] Yang et al., Momentum-selective orbital hybridization, Nature Communications 13, 5148 (2022)

[153] Thomas et al., A One-Dimensional High-Order Commensurate Phase of Tilted Molecules, Phys. Chem. Chem. Phys. 24, 9118-9122 (2022)

[152] Haags et al., Momentum-space imaging of σ-orbitals for chemical analysis, Science Advances 8, eabn0819 (2022)

[151] Stredansky et al., Disproportionation of Nitric Oxide at a Surface-Bound Nickel Porphyrinoid, Angew. Chem. Int. Ed.  61, e202201916 (2022)

[150] 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)

2021

[149] 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).

[148] Di Santo et al., Orbital Mapping of Semiconducting Perylenes on Cu(111), J. Phys. Chem C 125, 24477-24486 (2021).

[147] Sturmeit et al., Room-temperature on-spin-switching and tuning in a porphyrin-based multifunctional interface, Small 17, 2104779 (2021).

[146] Cojocariu et al., Insight into intramolecular chemical structure modifications by on-surface reaction using photoemission tomography, Chem. Commun.  57, 3050-3053 (2021).

[145] 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)

[144] Wallauer et al., Tracing orbital images on ultrafast time scales, Science 371, 1056-1059 (2021)

[143] Sättele et al., Going beyond Pentacene: Photoemission Tomography of a Heptacene Monolayer on Ag(110), J. Chem. Phys. C 125, 2918-2925 (2021)

[142] Brandstetter et al., kMap.py: A Python program for simulation and data analysis in photoemission tomography, Computer Physics Communications  263, 107905 (2021)

[141] Cojocariu et al., Ferrous to ferric transition in Fe-phthalocyanine driven by NO2 exposure, Chemistry - A European Journal 27, 3526-3535 (2021)

[140] Egger et al., Charge-promoted self-metalation of porphyrins on an oxide surface, Angew. Chem. Int. Ed. 60, 5078-5082 (2021)

2020

[139] Haags et al., Kekulene: On-Surface Synthesis, Orbital Structure, and Aromatic Stabilization, ACS Nano 14, 15766-15775 (2020)

[138] Hurdax et al., Controlling the electronic and physical coupling on dielectric thin films, Beilstein Journal of Nanotechnology 11, 1492-1503 (2020)

[137] 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)

[136] Hurdax et al., Controlling the Charge Transfer across Thin Dielectric Interlayers, Advanced Materials Interfaces 7, 2000592 (2020)

[135] Haag et al., Signatures of an atomic crystal in the band structure of a C_60 thin film, Phys. Rev. B 101, 165422 (2020)

[134] Metzger et al., Plane-wave final state for photoemission from nonplanar molecules at a metal-organic interface, Phys. Rev. B 101, 165421 (2020)

2019

[133] 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)

[132] Matkovic et al., Light-Assisted Charge Propagation in Networks of Organic Semiconductor Crystallites on Hexagonal Boron Nitride, Advanced Functional Materials 29, 1903816 (2019)

[131] Yang et al., Identifying surface reaction intermediates with photoemission tomography, Nature Communications 10, 3189 (2019)

[130] Egger et al., Can photoemission tomography be useful for small, strongly-interacting adsorbate systems?, New J. Phys. 21, 043003 (2019)

[129] 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)

2018

[128] Zamborlini et al., On-surface nickel porphyrin mimics reactive center of enzyme cofactor, Chem. Commun. 54, 13423 (2018)

[127] Scheiber et al., Impact of solute-solute interactions on grain boundary segregation and cohesion in molybdenum, Physical Review Materials 2, 093609 (2018)

[126] Yang et al., On the Decoupling of Molecules at Metal Surfaces, Chem. Comm. 54, 9039-9042 (2018)

[125] Hollerer et al., Growth study of para-sexiphenyl on Ag(001): From single molecule to crystalline film, Surface Science 678, 149-156 (2018)

[124] Kollmann et al., Synthesis and combined experimental and theoretical characterization of dihydro-tetraaza-acenes, J. Phys. Chem. C 122, 6475-6482 (2018)

[123] Graus et al., Degeneracy Lifting of Adsorbate Orbitals Imaged by High-Resolution Momentum Microscopy, Journal of the Physical Society of Japan 87, 061009 (2018)

[122] 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)

2017

[121] 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)

[120] Lueftner et al., Understanding the photoemission distribution of strongly interacting two-dimensional overlayers, Phys. Rev. B 96, 125402 (2017)

[119] Zamborlini et al., Multi-orbital charge transfer at highly oriented organic/metal interfaces, Nature Communications 8, 335 (2017)

[118] Dengg et al., Thermal expansion coefficient of WRe alloys from first principles, Phys. Rev. B 96, 035148 (2017)

[117] Hollerer et al., Charge Transfer and Orbital Level Alignment at Inorganic/Organic Interfaces: The Role of Dielectric Interlayers, ACS Nano 11, 6252-6260 (2017)

[116] 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)

[115] Puschnig et al., Energy Ordering of Molecular Orbitals, J. Phys. Chem. Lett. 8, 208-213 (2017)

2016

[114] Matkovic et al., Epitaxy of highly ordered organic semiconductor crystallite networks supported by hexagonal boron nitride, Scientific Reports 6, 38519 (2016)

[113] Schoenauer et al., Charge transfer and symmetry reduction at the CuPc/Ag(110) interface studied by photoemission tomography, Phys. Rev. B 94, 205144 (2016)

[112] Gall et al., Spectroscopic STM studies of single pentacene molecules on Cu(110)_c(6x2)O, Phys. Rev. B 94, 195441 (2016)

[111] 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)

[110] Bochkarev et al., A single-volume approach for vacancy formation thermodynamics calculations, European Physics Letters 116, 16001 (2016)

[109] Ules et al., Continuous or discrete: Tuning the energy level alignment of organic layers with alkali dopants, Phys. Rev. B 94, 205405 (2016)

[108] Bochkarev et al., Ab initio study of Cu impurity diffusion in bulk TiN, Phys. Rev. B 94, 104303 (2016)

[107] 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)

[106] Koller et al., Elektronenorbitale in 3D - Photoelektronen-tomographische Bilder von Molekülorbitalen, Physik in unserer Zeit 47, 192-198 (2016)

[105] Reinisch et al., Layer-resolved photoemission tomography: The p-sexiphenyl bilayer upon Cs doping, Phys. Rev. B 93, 155438 (2016)

[104] Knebl et al., Gap plasmonics of silver nanocube dimers, Phys. Rev. B 93, 081405(R) (2016)

[103] Scheiber et al., Ab initio calculations of grain boundaries in bcc metals, Modelling and Simulation in Materials Science and Engineering 24, 035013 (2016)

[102] 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)

2014

[94] Dauth et al., Angle resolved photoemission from organic semiconductors: orbital imaging beyond the molecular orbital interpretation, New Journal of Physics 16, 103005 (2014)

[93] Ules et al., Orbital Tomography of Hybridized and Dispersing Molecular Overlayers, Phys. Rev. B 90, 155430 (2014)

[92] Lüftner et al., Experimental and theoretical electronic structure of quinacridone, Phys. Rev. B 90, 075204 (2014)

[91] 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)

[90] Stadtmueller et al., Unexpected interplay of bonding height and energy level alignment at heteromolecular hybrid interfaces, Nature Communications 5, 3685 (2014)

[89] Reinisch et al., Development and character of gap states on alkali doping of molecular films, New Journal of Physics 16, 023011 (2014)

[88] Lüftner et al., Imaging the wave functions of adsorbed molecules, Proc. Natl. Aca. Sci. (PNAS) 111, 605-610 (2014)

2013

[87] Puschnig et al., Excited State Properties of Organic Semiconductors: Breakdown of the Tamm-Dancoff Approximation, arXiv:1306.3790 (2013)

[86] Wiessner et al., Lateral band formation and hybridization in molecular monolayers: NTCDA on Ag(110) and Cu(100), Phys. Rev. B 88, 075437 (2013)

[85] 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)

[84] Gamsjäger et al., Diffusive and massive phase transformations in Ti-Al-Nb alloys - Modelling and experiments, Intermetallics 38, 126-138 (2013)

[83] Wagner et al., Alternating chirality in the monolayer H2TPP on Cu(110)-(2x1)O, Phys. Chem. Chem. Phys. 15, 4691-4698 (2013)

[82] Willenbockel et al., Energy offsets within a molecular monolayer: The influence of the molecular environment, New Journal of Physics 15, 033017 (2013)

[81] Wießner et al., Substrate-mediated band-dispersion of adsorbate molecular states, Nature Communications 4, 1514 (2013)

[80] 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)

[79] Golesorkhtabar et al., ElaStic: A universal tool for calculating elastic constants from first principles, Comp. Phys. Comm. 184, 1861-1873 (2013)

[78] Milko et al., Evidence of hybrid excitons in weakly interacting nano-peapods, J. Phys. Chem. Lett. 4, 2664-2667 (2013)

[77] Gholizadeh et al., The influence of interstitial carbon on the gamma-surface in austenite, Acta Materialia 61, 341-349 (2013)

2012

[76] Stadtmueller et al., Orbital tomography for highly symmetric adsorbate systems, European Physics Letters 100, 26008 (2012)

[75] Salzmann et al., Epitaxial growth of pi-stacked perfluoropentacene on graphene-coated quartz, ACS Nano 6, 10874-10883 (2012)

[74] Puschnig et al., The Structure of Molecular Orbitals Investigated by Angle-Resolved Photoemission, in: Small Molecules on Surfaces - Fundamentals and Applications (2012)

[73] Wießner et al., Different views on the electronic structure of nanoscale graphene: aromatic molecule versus quantum dot, New Journal of Physics 14, 113008 (2012)

[72] 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)

[71] 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

[70] Reyes-Huamantinco et al., Stacking-Fault Energy and Anti-Invar Effect in FeMn Alloys, Phys. Rev. B 86, 060201(R) (2012) pdf from arxiv

[69] Henzl et al., Photoisomerization for a molecular switch in contact with a surface, Phys. Rev. B 85, 035410 (2012)

2009

[58] Puschnig et al., Toward an Ab-initio Description of Organic Thin Film Growth, Springer Series in Solid State Sciences 129, 3 (2009)

[57] Olovsson et al., Near-edge structures from first principles all-electron Bethe-Salpeter equation calculations, J. Phys: Condens. Matter 21, 104205 (2009)

[56] Ambrosch-Draxl et al., The role of polymorphism in organic films: The oligoacenes investigated from first principles, New J. Phys. 11, (2009) (invited paper)

[55] Puschnig et al., Reconstruction of molecular orbital densities from photoemission data, Science 326, 702-706 (2009) (free access pdf and abstract)

[54] 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)

[53] Berkebile et al., The electronic structure of pentacene revisited, Journal of Electron Spectroscopy and Related Phenomena 174, 22-27 (2009)

[52] 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)

[51] 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)

[50] Olovsson et al., All-electron Bethe-Salpeter calculations for shallow-core x-ray absorption near-edge structures, Phys. Rev. B 79, 041102(R) (2009)

[49] Puschnig et al., Excitions in Organic Semicondcutors, C.R. Physique 10, 504 (2009)

2008

[48] Hlawacek et al., Characterization of Step-Edge Barriers in Organic Thin-Film Growth, Science 321, 108 (2008)

[47] Nabok et al., Cohesive and Surface Energies of pi-Conjugated Organic Molecular Crystals, Phys. Rev. B 77, 245316 (2008)

[46] Berkebile et al., Electronic band structure of pentacene: An experimental and theoretical study, Phys. Rev. B 77, 115312 (2008)

[45] Puschnig et al., First-principles approach to the understanding of pi-conjugated organic semiconductors, Chemical monthly 139, 389-399 (2008)

2006

[41] Puschnig et al., Atomistic Modeling of Optical Properties of Thin Films, Adv. Eng. Mat. 8, 1151-1155 (2006)

[40] Ambrosch-Draxl et al., Excitonic effects in molecular crystals build up by small molecules, Chem. Phys. 325, 3-8 (2006)

[39] Hummer et al., Ab-initio study on the excitonic binding energies in organic semiconductors, Mod. Phys. Lett. B 20, 261-280 (2006)

2005

[38] Ahn et al., Influence of pressure on the structure and electronic properties of the layered superconductor Y2C2I2, J. Phys.: Condens. Matter 17, S3121 (2005)

[37] 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)

[36] Puschnig et al., Simulation model for a phase change material storage, 15. Symposium Thermische Solarenergie (2005)

2004

[35] Ladstaedter et al., First-principles calculation of hot-electron scattering in metals, Phys. Rev. B 70, 235125 (2004)

[34] Hummer et al., Lowest Optical Excitations in Molecular Crystals: Bound Excitons versus Free Electron-Hole Pairs in Anthracene, Phys. Rev. Lett. 92, 147402 (2004)

[33] Neuhaeuser et al., KLIMANET - Oesterreichisches Netzwerk Solare Klimatisierung, 14. Symposium Thermische Solarenergie (2004)

[32] 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)

[31] Hummer et al., Excitonic effects in anthracene under high pressure, Physica Scripta T109, 152 (2004)

2003

[30] 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)

[29] 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)

[28] Oehzelt et al., High Pressure X-ray Study on Anthracene, J. Chem. Phys. 119, 1078 (2003)

[27] 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)

[26] Heimel et al., Chain-length-dependent intermolecular packing in polyphenylenes: a high pressure study, J. Phys.: Condens. Matter 15, 3375 (2003)

[25] Oehzelt et al., X-ray diffraction study of anthracene under high pressure, Synth. Met. 137, 913 (2003)

[24] Hummer et al., Calculated Optical Absorption of Anthracene under High Pressure, Synth. Met. 137, 935 (2003)

[23] Puschnig et al., Excitonic effects in 3D-polyacetylene, Synth. Met. 135-136, 415 (2003)

[22] Hummer et al., Ab-initio study of anthracene under high pressure, Phys. Rev. B 67, 184105 (2003)

[21] 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)

2002

[20] 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)

[19] Puschnig et al., Suppression of Electron-Hole Correlations in 3D Polymer Materials, Phys. Rev. Lett. 85, 056405 (2002)

[18] Bussi et al., Interchain interaction and Davydov splitting in polythiophene crystals: an ab-initio approach, Appl. Phys. Lett. 80, 4118 (2002)

[17] Oehzelt et al., Structural properties of anthracene under high pressure, High Pressure Research 22, 343 (2002)

[16] Puschnig et al., High pressure studies on the optical and electronic properties of para-terphenyl, High Pressure Research 22, 105 (2002)

2001

[15] 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)

[14] Heimel et al., Structural Properties of conjugated molecular crystals under high pressure, Mat. Res. Soc. Symp. Proc. 665, C5.8 (2001)

[13] Heimel et al., On The Structure of Oligophenyls, Synth. Met. 119, 371 (2001)

[12] Puschnig et al., Ab-initio Study on the Inter-molecular Interactions in Polythiophene, Synth. Met. 119, 245 (2001)

[11] 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)

[10] Puschnig et al., Electronic Properties and Raman Spectra of Rare-Earth Carbide Halides Investigated from First Principles, Phys. Rev. B. 64, 024519 (2001)

[9] Puschnig et al., Pressure Studies on the Intermolecular Interactions in Biphenyl, Synth. Met. 116, 327 (2001)

[8] Heimel et al., High Pressure Studies on the Structural Conformation of Oligophenylenes, Synth. Met. 116, 163 (2001)

2000

[7] Puschnig et al., First-Principles Raman-Studies on Rare-Earth Carbide Halides, Physica C 341-348, 2261 (2000)

[6] Yang et al., Geometry Dependent Electronic Properties of Highly Fluorescent Conjugated Molecules, Phys. Rev. Lett. 85, 2388 (2000)

[5] Zojer et al., Structure, morphology and optical properties of highly ordered films of para-sexiphenyl, Phys Rev. B 61, 16538 (2000)

1999

[4] Yang et al., Influence of the Molecular Geometry on the Photoexcitations of Highly Emissive Organic Semiconductors, SPIE Proceedings 3797, 26-37 (1999)

[3] 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)

[2] Ambrosch-Draxl et al., Electronic properties of PPP-oligomers investigated from first-principles, Synth. Met. 101, 673-674 (1999)

[1] Puschnig et al., Calculated optical properties of PPP-oligomers, Synth. Met. 101, 671-672 (1999)