Charge redistribution and polarization energy of organic molecular crystals

E.V. Tsiper and Z.G. Soos

Department of Chemistry, Princeton University, Princeton, NJ 08544

Jensen, F.,

Using atomic charges to model molecular polarization.
Physical Chemistry Chemical Physics, 24(4), pp.1926-1943, 2022.

Comin, M., Fratini, S., Blase, X. and d'Avino, G.,

Doping‐Induced Dielectric Catastrophe Prompts Free‐Carrier Release in Organic Semiconductors.
Advanced Materials, 34(2), p.2105376, 2022.

Araújo, R.D.L.,

Estudo das propriedades óptico-eletrônicas de neurotransmissores.
Doctoral Thesis, Universidade Federal do Rio Grande do Norte, Brazil, 2022.

Weng, G. and Vlček, V.,

Efficient treatment of molecular excitations in the liquid phase environment via stochastic many-body theory.
The Journal of Chemical Physics, 155(5), p.054104, 2021.

Yin, S.,

Multiscale Modeling of Charge Transfer Processes in Organic Semiconductors.
AIP Publishing, Melville, New York. ISBN: 978-0-7354-2237-7, 2021.

Schwarz, K.N., Geraghty, P.B., Mitchell, V.D., Khan, S.U.Z., Sandberg, O.J., Zarrabi, N., Kudisch, B., Subbiah, J., Smith, T.A., Rand, B.P. and Armin, A.,

Reduced recombination and capacitor-like charge buildup in an organic heterojunction.
Journal of the American Chemical Society, 142(5), pp.2562-2571, 2020.

D’avino, G., Duhm, S., Della Valle, R.G., Heimel, G., Oehzelt, M., Kera, S., Ueno, N., Beljonne, D. and Salzmann, I.,

Electrostatic interactions shape molecular organization and electronic structure of organic semiconductor blends.
Chemistry of Materials, 32(3), pp.1261-1271, 2020.

Zhang, J.L., Ye, X., Gu, C., Han, C., Sun, S., Wang, L. and Chen, W.,

Non-covalent interaction controlled 2D organic semiconductor films: Molecular self-assembly, electronic and optical properties, and electronic devices.
Surface Science Reports, 75(2), p.100481, 2020.

Cotton, D.E., Moon, A.P. and Roberts, S.T.,

Using electronic sum-frequency generation to analyze the interfacial structure of singlet fission-capable perylenediimide thin films.
The Journal of Physical Chemistry C, 124(21), pp.11401-11413, 2020.

Schwarz, K.N., Mitchell, V.D., Khan, S.U.Z., Lee, C., Reinhold, A., Smith, T.A., Ghiggino, K.P., Jones, D.J., Rand, B.P. and Scholes, G.D.,

Morphological requirements for nanoscale electric field buildup in a bulk heterojunction solar cell.
The Journal of Physical Chemistry Letters, 12(1), pp.537-545, 2020.

Yanagisawa, S. and Hamada, I.,

Nanoscale first-principles electronic structure simulations of materials relevant to organic electronics.
Theoretical chemistry for advanced nanomaterials, pp.89-131, 2020.

Lin, K.H.,

Rational Design of Hole Transport Materials: Tools and Structure-Packing-Property Relationships.
Doctoral Thesis, EPFL Ecole Polytechnique Federale de Lausanne, 2020.

Schwarze, M., Schellhammer, K.S., Ortstein, K., Benduhn, J., Gaul, C., Hinderhofer, A., Perdigón Toro, L., Scholz, R., Kublitski, J., Roland, S. and Lau, M.,

Impact of molecular quadrupole moments on the energy levels at organic heterojunctions.
Nature communications, 10(1), pp.1-9, 2019.

Li, J., Duchemin, I., Roscioni, O.M., Friederich, P., Anderson, M., Da Como, E., Kociok-Köhn, G., Wenzel, W., Zannoni, C., Beljonne, D. and Blase, X.,

Host dependence of the electron affinity of molecular dopants.
Materials Horizons, 6(1), pp.107-114, 2019.

Kim, V.O., Broch, K., Belova, V., Chen, Y.S., Gerlach, A., Schreiber, F., Tamura, H., Della Valle, R.G., D’Avino, G., Salzmann, I. and Beljonne, D.,

Singlet exciton fission via an intermolecular charge transfer state in coevaporated pentacene-perfluoropentacene thin films.
The Journal of Chemical Physics, 151(16), p.164706, 2019.

Kirchhuebel, T., Monti, O.L., Munakata, T., Kera, S., Forker, R. and Fritz, T.,

The role of initial and final states in molecular spectroscopies.
Physical Chemistry Chemical Physics, 21(24), pp.12730-12747, 2019.

Zhao, X., Xu, T. and Yin, S.,

A fragment-based approach to evaluate the performance of AMOEBA polarizable force field on charge-carrier electronic polarization.
Chemical Physics, 516, pp.84-91, 2019.

San-Fabián, E., Louis, E., Díaz-García, M.A., Chiappe, G. and Vergés, J.A.,

Transport and Optical Gaps in Amorphous Organic Molecular Materials.
Molecules, 24(3), p.609, 2019.

Apekov, A.M. and Shebzukhova, I.G.,

Interface Energy of Crystal Faces of IIА-Type Metals at Boundaries with Nonpolar Organic Liquids, Allowing for Dispersion and Polarization Corrections.
Bulletin of the Russian Academy of Sciences: Physics, 83(6), pp.760-763, 2019.

Апеков, А.М. and Шебзухова, И.Г.,

Межфазная энергия граней кристаллов IIА-металлов на границе с неполярной органической жидкостью с учетом дисперсионной и поляризационной поправок.
Известия Российской академии наук. Серия физическая, 83(6), pp.834-837, 2019.

Li, J., d'Avino, G., Duchemin, I., Beljonne, D. and Blase, X.,

Accurate description of charged excitations in molecular solids from embedded many-body perturbation theory.
Physical Review B, 97(3), p.035108, 2018.

Xu, T., Wang, W. and Yin, S.,

Electrostatic polarization energies of charge carriers in organic molecular crystals: a comparative study with explicit state-specific atomic polarizability based AMOEBA force field and implicit solvent method.
Journal of Chemical Theory and Computation, 14(7), pp.3728-3739, 2018.

Cochrane, K.A., Roussy, T.S., Yuan, B., Tom, G., Mårsell, E. and Burke, S.A.,

Molecularly resolved electronic landscapes of differing acceptor–donor interface geometries.
The Journal of Physical Chemistry C, 122(15), pp.8437-8444, 2018.

Apekov, A.M. and Shebzukhova, I.G.,

Polarization Correction to the Interfacial Energy of Faces of Alkali Metal Crystals at the Borders with a Nonpolar Organic Liquid.
Bulletin of the Russian Academy of Sciences: Physics, 82(7), pp.789-792, 2018.

Апеков, А.М. and Шебзухова, И.Г.,

Поляризационная и дисперсионная поправки к межфазной энергии граней кристаллов низкотемпературных модификаций кальция и бария на границе с неполярными органическими жидкостями.
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, (10), pp.20-26, 2018.

Апеков, А.М. and Шебзухова, И.Г.,

Поляризационная поправка к межфазной энергии граней кристаллов щелочных металлов на границе с неполярной органической жидкостью.
Известия Российской академии наук. Серия физическая, 82(7), pp.881-884, 2018.

Schwarze, M.,

From Molecular Parameters to Electronic Properties of Organic Thin Films: A Photoelectron Spectroscopy Study.
Doctoral dissertation, Technische Universität Dresden, 2018.

Li, J., d'Avino, G., Pershin, A., Jacquemin, D., Duchemin, I., Beljonne, D. and Blase, X.,

Correlated electron-hole mechanism for molecular doping in organic semiconductors.
Physical Review Materials, 1(2), p.025602, 2017.

Delchiaro, F., Girlando, A., Painelli, A., Bandyopadhyay, A., Pati, S.K. and d'Avino, G.,

Towards first-principles prediction of valence instabilities in mixed stack charge-transfer crystals.
Physical Review B, 95(15), p.155125, 2017.

Апеков, А.М. and Шебзухова, И.Г.,

Влияние поляризации металлических ионов переходного слоя на границе металл-неполярная органическая жидкость на межфазную энергию.
Физико-химические аспекты изучения кластеров, наноструктур и наноматериалов, (9), pp.27-31, 2017.

Snamina, M., Mazur, G. and Petelenz, P.,

Partial atomic multipoles for internally consistent microelectrostatic calculations.
Journal of computational chemistry, 38(28), pp.2420-2429, 2017.

D’Avino, G., Muccioli, L., Castet, F., Poelking, C., Andrienko, D., Soos, Z.G., Cornil, J. and Beljonne, D.,

Electrostatic phenomena in organic semiconductors: fundamentals and implications for photovoltaics.
Journal of Physics: Condensed Matter, 28(43), p.433002, 2016.

Li, J., D’avino, G., Duchemin, I., Beljonne, D. and Blase, X.,

Combining the many-body GW formalism with classical polarizable models: Insights on the electronic structure of molecular solids.
The Journal of Physical Chemistry Letters, 7(14), pp.2814-2820, 2016.

D’Avino, G., Vanzo, D. and Soos, Z.G.,

Dielectric properties of crystalline organic molecular films in the limit of zero overlap.
The Journal of Chemical Physics, 144(3), p.034702, 2016.

Pahner, P.,

Charge carrier trap spectroscopy on organic hole transport materials.
Doctoral dissertation, Technische Universität Dresden, 2016.

Yoshida, H., Yamada, K., Tsutsumi, J.Y. and Sato, N.,

Complete description of ionization energy and electron affinity in organic solids: Determining contributions from electronic polarization, energy band dispersion, and molecular orientation.
Physical Review B, 92(7), p.075145, 2015.

Cochrane, K.A., Schiffrin, A., Roussy, T.S., Capsoni, M. and Burke, S.A.,

Pronounced polarization-induced energy level shifts at boundaries of organic semiconductor nanostructures.
Nature communications, 6(1), pp.1-8, 2015.

Petelenz, P., Snamina, M. and Mazur, G.,

Charge-transfer states in pentacene: dimer versus crystal.
The Journal of Physical Chemistry C, 119(25), pp.14338-14342, 2015.

Vanzo, D., Topham, B.J. and Soos, Z.G.,

Dipole‐Field Sums, Lorentz Factors, and Dielectric Properties of Organic Molecular Films Modeled as Crystalline Arrays of Polarizable Points.
Advanced Functional Materials, 25(13), pp.2004-2012, 2015.

Stehr, V.,

Prediction of charge and energy transport in organic crystals with quantum chemical protocols employing the hopping model.
Doctoral dissertation, Universität Würzburg, 2015.

Mitsui, M., Kawano, Y., Mori, K. and Wakabayashi, N.,

Correlations between Photovoltaic Characteristics, Adsorption Number, and Regeneration Kinetics in Dye-Sensitized Solar Cells Revealed by Scanning Photocurrent Microscopy.
Langmuir, 31(25), pp.7158-7165, 2015.

Zeika, O., Lux, A., Gruessing, A., Limmert, M., Hartmann, H., Werner, A. and Ammann, M., NovaLED GmbH,

Method for preparing doped organic semiconductor materials and formulation utilized therein.
U.S. Patent 9,065,055, 2015.

D’Avino, G., Muccioli, L., Zannoni, C., Beljonne, D. and Soos, Z.G.,

Electronic polarization in organic crystals: a comparative study of induced dipoles and intramolecular charge redistribution schemes.
Journal of chemical theory and computation, 10(11), pp.4959-4971, 2014.

He, G., Pfeiffer, M. and Blochwitz-Nimoth, J., NovaLED GmbH,

Layer assembly for a light-emitting component.
U.S. Patent 8,653,537, 2014.

Castet, F., D'Avino, G., Muccioli, L., Cornil, J. and Beljonne, D.,

Charge separation energetics at organic heterojunctions: on the role of structural and electrostatic disorder.
Physical Chemistry Chemical Physics, 16(38), pp.20279-20290, 2014.

Idé, J., Méreau, R., Ducasse, L., Castet, F., Bock, H., Olivier, Y., Cornil, J., Beljonne, D., D’Avino, G., Roscioni, O.M. and Muccioli, L.,

Charge dissociation at interfaces between discotic liquid crystals: the surprising role of column mismatch.
Journal of the American Chemical Society, 136(7), pp.2911-2920, 2014.

D’Avino, G. and Verstraete, M.J.,

Are hydrogen-bonded charge transfer crystals room temperature ferroelectrics?.
Physical Review Letters, 113(23), p.237602, 2014.

Yost, S.R., Hontz, E., McMahon, D.P. and Voorhis, T.V.,

Electronic and optical properties at organic/organic interfaces in organic solar cells.
Multiscale Modelling of Organic and Hybrid Photovoltaics, pp.103-150, 2014.

Tietze, M.L.,

Molecular doping processes in organic semiconductors investigated by photoelectron spectroscopy.
Doctoral dissertation, TU Dresden, 2014.

Xu, T. and Yin, S.,

Effective polarization energy of the naphthalene molecular crystal: a study on the polarizable force field.
Science China Chemistry, 57(10), pp.1375-1382, 2014.

D'Avino, G. and Verstraete, M.J.,

On the room temperature ferroelectricity of hydrogen-bonded charge transfer crystals.
arXiv preprint arXiv:1409.7945, 2014.

D’Avino, G., Mothy, S., Muccioli, L., Zannoni, C., Wang, L., Cornil, J., Beljonne, D. and Castet, F.,

Energetics of electron–hole separation at P3HT/PCBM heterojunctions.
The Journal of Physical Chemistry C, 117(25), pp.12981-12990, 2013.

Cornil, J., Verlaak, S., Martinelli, N., Mityashin, A., Olivier, Y., Van Regemorter, T., D’Avino, G., Muccioli, L., Zannoni, C., Castet, F. and Beljonne, D.,

Exploring the energy landscape of the charge transport levels in organic semiconductors at the molecular scale.
Accounts of chemical research, 46(2), pp.434-443, 2013.

Seidler, T., Stadnicka, K. and Champagne, B.,

Investigation of the linear and second-order nonlinear optical properties of molecular crystals within the local field theory.
The Journal of Chemical Physics, 139(11), p.114105, 2013.

Farag, A.A.M. and Fadel, M.,

Optical absorption and dispersion analysis of nanocrystalline perylene-3, 4, 9, 10-tetracarboxylic-3, 4, 9, 10-dianhydride film prepared by dip coating and its optoelectronic application.
Optics & Laser Technology, 45, pp.356-363, 2013.

Nakajima, A.,

Study on electronic properties of composite clusters toward nanoscale functional advanced materials.
Bulletin of the Chemical Society of Japan, 86(4), pp.414-437, 2013.

Risko, C. and Brédas, J.L.,

Small optical gap molecules and polymers: using theory to design more efficient materials for organic photovoltaics.
Multiscale Modelling of Organic and Hybrid Photovoltaics, pp.1-38, 2013.

Schwartz, G., Harada, K., Walzer, K., Pfeiffer, M. and Leo, K., NovaLED GmbH,

Electroluminescent light-emitting device comprising an arrangement of organic layers, and method for its production.
U.S. Patent 8,502,200, 2013.

Birnstock, J. and Blochwitz-Nimoth, J., NovaLED GmbH,

Light-emitting component.
U.S. Patent 8,569,743, 2013.

Atalla, V.,

Density-functional theory and beyond for organic electronic materials.
Doctoral Thesis, Technische Universitat Berlin, 2013.

Fadhel, O., NovaLED GmbH,

Bridged pyridoquinazoline or phenanthroline compounds and organic semiconducting material comprising that compound.
U.S. Patent 8,475,686, 2013.

Huang, Y., Yuan, R. and Zhou, S.,

Gas phase-based growth of highly sensitive single-crystal rectangular micro-and nanotubes.
Journal of Materials Chemistry, 22(3), pp.883-888, 2012.

Birnstock, J., Werner, A. and Hofmann, M., NovaLED GmbH,

Method for depositing a vapour deposition material.
U.S. Patent 8,227,029, 2012.

Eilmes, A.,

A theoretical study of small tetracene clusters: Stability and charge stabilization energies.
Computational and Theoretical Chemistry, 982, pp.25-29, 2012.

Denker, U., Canzler, T. and Huang, Q., NovaLED GmbH,

Organic field-effect transistor.
U.S. Patent 8,212,241, 2012.

Terentjevs, A., Fabiano, E. and Della Sala, F.,

Theoretical investigation of molecular excited states in polar organic monolayers via an efficient embedding approach.
Theoretical Chemistry Accounts, 131(3), pp.1-8, 2012.

Bodrenko, I.V., Sierka, M., Fabiano, E. and Sala, F.D.,

A periodic charge-dipole electrostatic model: Parametrization for silver slabs.
The Journal of Chemical Physics, 137(13), p.134702, 2012.

Topham, B.J.,

Molecular potentials in organic thin films for electronic devices.
Doctoral dissertation, Princeton University, 2012.

Lindner, F., Walzer, K., Leo, K. and Sebastian, P., NovaLED GmbH,

Organic electronic memory component, memory component arrangement and method for operating an organic electronic memory component.
U.S. Patent 8,254,165, 2012.

Werner, A., Blochwitz-Nimoth, J. and Canzler, T., NovaLED GmbH,

Method for producing an electronic device with a layer structure and an electronic device.
U.S. Patent 8,324,613, 2012.

Fredin, L.,

Nano and Molecular Scale Dielectrics: Encapsulated Inorganic Nanoparticle-Polymer Nanocomposites and Self-Assembled Nanodielectrics, Theory and Experiments.
Doctoral dissertation, Northwestern University, 2012.

Risko, C., McGehee, M.D. and Brédas, J.L.,

A quantum-chemical perspective into low optical-gap polymers for highly-efficient organic solar cells.
Chemical Science, 2(7), pp.1200-1218, 2011.

Heimel, G., Salzmann, I., Duhm, S. and Koch, N.,

Design of organic semiconductors from molecular electrostatics.
Chemistry of Materials, 23(3), pp.359-377, 2011.

Gao, F., Zhao, Y. and Liang, W.,

Vibronic spectra of perylene bisimide oligomers: Effects of intermolecular charge-transfer excitation and conformational flexibility.
The Journal of Physical Chemistry B, 115(12), pp.2699-2708, 2011.

Topham, B.J. and Soos, Z.G.,

Ionization in organic thin films: electrostatic potential, electronic polarization, and dopants in pentacene films.
Physical Review B, 84(16), p.165405, 2011.

Hofmann, M., Birnstock, J., Blochwitz-Nimoth, J., Werner, A., Pfeiffer, M. and Harada, K., NovaLED GmbH,

Arrangement for an organic pin-type light-emitting diode and method for manufacturing.
U.S. Patent 7,911,129, 2011.

Topham, B.J., Kumar, M. and Soos, Z.G.,

Profiles of work function shifts and collective charge transfer in submonolayer metal–organic films.
Advanced Functional Materials, 21(10), pp.1931-1940, 2011.

Pfeiffer, M., Schwartz, G., Murano, S. and Birnstock, J., NovaLED GmbH,

Light-emitting component.
U.S. Patent 7,986,090, 2011.

Gisslen, L. and Scholz, R.,

Crystallochromy of perylene pigments: Influence of an enlarged polyaromatic core region.
Physical Review B, 83(15), p.155311, 2011.

Kumar, M., Topham, B.J., Yu, R., Ha, Q.B.D. and Soos, Z.G.,

Magnetic susceptibility of alkali-tetracyanoquinodimethane salts and extended Hubbard models with bond order and charge density wave phases.
The Journal of chemical physics, 134(23), p.234304, 2011.

Soos, Z.G. and Topham, B.J.,

Surface dipole of F4TCNQ films: Collective charge transfer and dipole–dipole repulsion in submonolayers.
Organic Electronics, 12(1), pp.39-44, 2011.

Wang, Z., Pronschinske, A. and Dougherty, D.B.,

Scanning tunneling microscopy of a disordered Alq3–metal interface.
Organic Electronics, 12(11), pp.1920-1926, 2011.

Girlando, A. and Painelli, A.,

Charge and energy transfer in functional molecular materials: spectroscopy and models.
Doctoral Thesis, Università degli studi di parma, 2011.

Kumar, M., Topham, B.J., Yu, R.H., Ha, Q.B.D. and Soos, Z.A.G.,

Magnetic susceptibility of alkali-TCNQ salts and extended Hubbard models with bond order and charge density wave phases.
arXiv preprint arXiv:1106.5461, 2011.

Sattler, K.D.,

Handbook of nanophysics: clusters and fullerenes.
CRC press, Boca Raton. ISBN 978-0-429-19320-0, 2010.

Martinelli, N.G., Idé, J., Sánchez-Carrera, R.S., Coropceanu, V., Brédas, J.L., Ducasse, L., Castet, F., Cornil, J. and Beljonne, D.,

Influence of structural dynamics on polarization energies in anthracene single crystals.
The Journal of Physical Chemistry C, 114(48), pp.20678-20685, 2010.

Murano, S., Birnstock, J., Werner, A. and Burghart, M., NovaLED GmbH,

Electronic device with a layer structure of organic layers.
U.S. Patent 7,830,089, 2010.

Gangilenka, V.R., Titova, L.V., Smith, L.M., Wagner, H.P., DeSilva, L.A.A., Gisslen, L. and Scholz, R.,

Selective excitation of exciton transitions in PTCDA crystals and films.
Physical Review B, 81(15), p.155208, 2010.

Topham, B.J., Kumar, M. and Soos, Z.G.,

Ionization potentials of crystalline organic thin films: Position dependence due to molecular shape and charge redistribution.
Chemical Physics Letters, 493(4-6), pp.251-254, 2010.

Yin, S., Yang, Y. and Lv, Y.,

Theoretical study the trap and carrier-density dependent electron mobility in pentacene ab-plane by the steady master equation.
Synthetic metals, 160(11-12), pp.1241-1246, 2010.

Gisslén, L.M.,

Influence of Frenkel excitons and charge transfer states on the spectroscopic properties of organic molecular crystals.
Doctoral dissertation, Technische Universität München, 2010.

D'Avino, G.,

Cooperativity from charge transfer, phonons and electrostatic interactions in functional molecular materials.
Doctoral Thesis, University of Parma, Italy, 2010.

Giron, M.,

Charge Transport In Organic Electronic Devices.
Master Degree Thesis, Cornell University, 2010.

Ha, S.D.,

Local properties of molecular dopants in organic semiconductors.
Doctoral dissertation, Princeton University, 2010.

Verlaak, S., Beljonne, D., Cheyns, D., Rolin, C., Linares, M., Castet, F., Cornil, J. and Heremans, P.,

Electronic structure and geminate pair energetics at organic–organic interfaces: the case of pentacene/C60 heterojunctions.
Advanced Functional Materials, 19(23), pp.3809-3814, 2009.

Gisslén, L. and Scholz, R.,

Crystallochromy of perylene pigments: Interference between Frenkel excitons and charge-transfer states.
Physical Review B, 80(11), p.115309, 2009.

Pan, F., Gao, F., Liang, W. and Zhao, Y.,

Nature of low-lying excited states in H-aggregated perylene bisimide dyes: results of TD-LRC-DFT and the mixed exciton model.
The Journal of Physical Chemistry B, 113(44), pp.14581-14587, 2009.

Piacenza, M., D’Agostino, S., Fabiano, E. and Della Sala, F.,

Ab initio depolarization in self-assembled molecular monolayers: Beyond conventional density-functional theory.
Physical Review B, 80(15), p.153101, 2009.

Nicoara, N., Wei, Z. and Gómez-Rodríguez, J.M.,

One-Dimensional Growth of PTCDA Molecular Rows on Si (111)-(2√ 3× 2√ 3) R30°-Sn Surfaces.
The Journal of Physical Chemistry C, 113(33), pp.14935-14940, 2009.

Shin, H.K., Seo, J.H., Yoon, T.H., Kim, J.C., Woo, H.S. and Shin, S.T.,

Effects of pentacene on the properties of negative anisotropy nematic liquid crystal in vertical alignment cell.
Japanese Journal of Applied Physics, 48(11R), p.111502, 2009.

Braun, D.A., Weiner, D., Such, B., Fuchs, H. and Schirmeisen, A.,

Submolecular features of epitaxially grown PTCDA on Cu (111) analyzed by force field spectroscopy.
Nanotechnology, 20(26), p.264004, 2009.

Jin, W.,

Scanning tunneling microscopy/spectroscopy studies of binary organic films.
Doctoral dissertation, University of Maryland, 2009.

Meyer, J.,

Transparent Organic Light Emitting Diodes for Active-Matrix Displays.
Cuvillier Verlag, Göttingen. ISBN 978-3-86-727977-2, 2009.

Norton, J.E. and Brédas, J.L.,

Polarization energies in oligoacene semiconductor crystals.
Journal of the American Chemical Society, 130(37), pp.12377-12384, 2008.

Castet, F., Aurel, P., Fritsch, A., Ducasse, L., Liotard, D., Linares, M., Cornil, J. and Beljonne, D.,

Electronic polarization effects on charge carriers in anthracene: A valence bond study.
Physical Review B, 77(11), p.115210, 2008.

D’Avino, G., Grisanti, L., Guasch, J., Ratera, I., Veciana, J. and Painelli, A.,

Bistability in Fc-PTM crystals: The role of intermolecular electrostatic interactions.
Journal of the American Chemical Society, 130(36), pp.12064-12072, 2008.

Bromley, S.T., Illas, F. and Mas-Torrent, M.,

Dependence of charge transfer reorganization energy on carrier localisation in organic molecular crystals.
Physical Chemistry Chemical Physics, 10(1), pp.121-127, 2008.

Dougherty, D.B., Jin, W., Cullen, W.G., Dutton, G., Reutt-Robey, J.E. and Robey, S.W.,

Local transport gap in C 60 nanochains on a pentacene template.
Physical Review B, 77(7), p.073414, 2008.

Tekiel, A., Godlewski, S., Budzioch, J. and Szymonski, M.,

Nanofabrication of PTCDA molecular chains on rutile TiO2 (011)-(2× 1) surfaces.
Nanotechnology, 19(49), p.495304, 2008.

Kirkpatrick, J., Marcon, V., Kremer, K., Nelson, J. and Andrienko, D.,

Charge transport parameters of HBC at different temperatures.
physica status solidi (b), 245(5), pp.835-838, 2008.

Mukhopadhyay, S., Topham, B.J., Soos, Z.G. and Ramasesha, S.,

Neutral and charged excited states in polar organic films: origin of unusual electroluminescence in tri-p-tolylamine-based hole conductors.
The Journal of Physical Chemistry A, 112(31), pp.7271-7279, 2008.

Mitsui, M., Ando, N. and Nakajima, A.,

Mass spectrometry and photoelectron spectroscopy of o-, m-, and p-terphenyl cluster anions: The effect of molecular shape on molecular assembly and ion core character.
The Journal of Physical Chemistry A, 112(25), pp.5628-5635, 2008.

Niyamakom, P.,

Influence of deposition parameters on morphology, growth and structure of crystalline and amorphous organic thin films:(the case of perylene and α-NPD [alpha-NPD]).
Doctoral dissertation, TU Aachen, 2008.

Zahn, D.R., Gavrila, G.N. and Salvan, G.,

Electronic and vibrational spectroscopies applied to organic/inorganic interfaces.
Chemical reviews, 107(4), pp.1161-1232, 2007.

Lindstrom, C.D., Muntwiler, M. and Zhu, X.Y.,

Electron dynamics at polyacene/Au (111) interfaces
The Journal of Physical Chemistry B, 111(24), pp.6913-6920., 2007.

Ando, N., Mitsui, M. and Nakajima, A.,

Comprehensive photoelectron spectroscopic study of anionic clusters of anthracene and its alkyl derivatives: Electronic structures bridging molecules to bulk.
The Journal of chemical physics, 127(23), p.234305, 2007.

Soos, Z.G., Mukhopadhyay, S. and Ramasesha, S.,

Polar organic films: Transport gap, charge–dipole interaction and electroluminescence of tritolylamine (TTA) derivatives.
Chemical physics letters, 442(4-6), pp.285-288, 2007.

Aurel, P., Fritsch, A., Ducasse, L., Linares, M., Cornil, J., Beljonne, D. and Castet, F.,

A Valence Bond Model to Evaluate Electronic Parameters for Charge Transport in Organic Aggregates.
In AIP Conference Proceedings, 963, 2, pp.295-298, 2007.

Cosseddu, P.,

Correlation between interface-dependent properties and electrical performances in OFETs
Doctoral Thesis, University of Cagliari, Italy, 2007.

三井正明 and 中嶋敦 (Mitsui, M., Nakajima, A.)

π 電子系分子集合体の電子状態と構造の協同性に対するサイズ効果 (Size Effect on Cooperative Nature between Electronic States and Structures of pi-Conjugated Molecular Aggregates).
Molecular Science, 1(1), pp.A0007-A0007, 2007.

Iavarone, A.T., Meinen, J., Schulze, S. and Parks, J.H.,

Fluorescence probe of polypeptide conformational dynamics in gas phase and in solution.
International Journal of Mass Spectrometry, 253(3), pp.172-180, 2006.

Such, B., Weiner, D., Schirmeisen, A. and Fuchs, H.,

Influence of the local adsorption environment on the intramolecular contrast of organic molecules in noncontact atomic force microscopy.
Applied physics letters, 89(9), p.093104, 2006.

Gorgoi, D.I.M.,

Electronic Properties of Phthalocyanines Deposited on H-Si (111).
Dissertation, Technische Universität Chemnitz, 2006.

Houili, H.,

Approches numériques du transport de charges dans les semiconducteurs organiques.
Doctoral Thesis, EPFL Ecole Polytechnique Federale de Lausanne, 2006.

Engel, E.,

Ultrafast exciton relaxation in quasi-one-dimensional perylene derivatives.
Doctoral dissertation, Technische Universitat Dresden, 2006.

Vázquez Melis, H.,

Energy level alignment at organic semiconductor interfaces.
Doctoral Thesis, 2006.

Painelli, A. and Terenziani, F.,

Collective and Cooperative Phenomena in Molecular Functional Materials.
In Non-Linear Optical Properties of Matter (pp. 251-282). Springer, Dordrecht. ISBN: 978-1-4020-4850-0, 2006.

Zahn, D.R.T., Gavrila, G.N. and Gorgoi, M.,

The transport gap of organic semiconductors studied using the combination of direct and inverse photoemission
Chemical Physics, 325, pp.99-112, 2006.

Salvan, G., Silaghi, S., Friedrich, M., Himcinschi, C. and Zahn D.R.T.,

Structural and morphological properties of perylene derivatives films on passivated semiconductor substrates.
Journal of Optoelectronics and Advanced Materials, 8, 2, pp.604-610, 2006.

Scholz, R., Kobitski, A.Y., Zahn, D.R. and Schreiber, M.,

Investigation of molecular dimers in α-PTCDA by ab initio methods: Binding energies, gas-to-crystal shift, and self-trapped excitons.
Physical Review B, 72(24), p.245208, 2005.

Tsiper, E.V.,

Polarization forces in water deduced from single molecule data.
Physical review letters, 94(1), p.013204, 2005.

Lang, N.D. and Solomon, P.M.,

Charge control in a model biphenyl molecular transistor.
Nano letters, 5(5), pp.921-924, 2005.

Abakumov, A.M., Rozova, M.G., Antipov, E.V., Hadermann, J., Tendeloo, G.V., Lobanov, M.V., Greenblatt, M., Croft, M., Tsiper, E.V., Llobet, A. and Lokshin, K.A.,

Synthesis, Cation Ordering, and Magnetic Properties of the (Sb1-x Pb x) 2 (Mn1-y Sb y) O4 Solid Solutions with the Sb2MnO4-Type Structure.
Chemistry of materials, 17(5), pp.1123-1134, 2005.

Tsiaousis, D. and Munn, R.W.,

Energy of charged states in the RDX crystal: Trapping of charge-transfer pairs as a possible mechanism for initiating detonation.
The Journal of chemical physics, 122(18), p.184708, 2005.

Tiba, M.V.,

Organo-metallic structures for spintronic applications (pp. 0437-0437).
Doctoral Thesis, Technische Universiteit Eindhoven, 2005.

Scholz, R.,

Organic semiconductors.
In Encyclopedia of Condensed Matter Physics ed. by F. Bassani, G.L. Liedl and P. Wyder, pp.206-221, 2005.

Scholz, R. and Schreiber, M.,

Microscopic models for self-trapped excitons in α-PTCDA.
Journal of luminescence, 112(1-4), pp.303-307, 2005.

Gavrila, G.N.,

Electronic properties and chemistry of metal/organic semiconductor/S-GaAs (100) heterosructures.
Dissertation, Technische Univ. Chemnitz-Zwickau, 2005.

Gunther, N., Niemann, D., Barycza, M., Kwong, C. and Rahman, M.,

Electronic polarization effects on capacitance-voltage characteristics of metal-SiO/sub 2/-thin film organic semiconductor devices.
In 63rd Device Research Conference Digest, 2005. DRC'05. (Vol. 1, pp. 111-112). IEEE, 2005.

Gavrila, G.N. and Zahn, D.R.,

Energy Band Dispersion in Well Ordered N, N’-3, 4, 9, 10-Perylenetetracarboxylic diimide Films.
Proceedings of the New Trends in Advanced Materials, The West University of Timisoara, 2005.

Electron Affinities of 1,1-Diaryl-2,3,4,5-tetraphenylsiloles: Direct Measurements and Comparison with Experimental and Theoretical Estimates.
Journal of the American Chemical Society, 127, 25, pp.9021-9029, Zhan, X., Risko, C., Amy, F., Chan, C., Zhao, W., Barlow, S., Kahn, A., Bredas, J.-L. and Marder S.R.,

De Boer, R.W.I.,

Organic Single-Crystal Field-Effect Transistors.
Doctoral dissertation, Technische Universiteit Delft, 2005.

Allen, P.B.,

Dipole interactions and electrical polarity in nanosystems: the Clausius–Mossotti and related models.
The Journal of chemical physics, 120(6), pp.2951-2962, 2004.

Bussac, M.N., Picon, J.D. and Zuppiroli, L.,

The impact of molecular polarization on the electronic properties of molecular semiconductors.
EPL (Europhysics Letters), 66(3), p.392, 2004.

Gavrila, G.N., Mendez, H., Kampen, T.U., Zahn, D.R.T., Vyalikh, D.V. and Braun, W.,

Energy band dispersion in well ordered N, N′-dimethyl-3, 4, 9, 10-perylenetetracarboxylic diimide films.
Applied physics letters, 85(20), pp.4657-4659, 2004.

Soos, Z.G., Tsiper, E.V. and Painelli, A.,

Polarization in organic molecular crystals and charge-transfer salts.
Journal of luminescence, 110(4), pp.332-341, 2004.

Tsiper, E.V. and Burke, K.,

Rules for minimal atomic multipole expansion of molecular fields.
The Journal of chemical physics, 120(3), pp.1153-1156, 2004.

Scholz, R., Kobitski, A.Y., Vragović, I., Wagner, H.P. and Zahn, D.R.T.,

Time-resolved photoluminescence in α-PTCDA single crystals: evidence for recombination via Frenkel excitons, charge transfer states, and excimers.
Organic electronics, 5(1-3), pp.99-105, 2004.

Tulip, P.R.,

Dielectric and lattice dynamical properties of molecular crystals via density functional perturbation theory: implementation within a first principles code
Doctoral dissertation, Durham University, 2004.

Thurzo, I., Pham, G. and Zahn, D.R.T.,

A time-domain analysis of dipolar effects in copper phthalocyanine thin films on indium–tin–oxide substrates.
Semiconductor science and technology, 19(9), p.1075, 2004.

Petelenz, P.,

Theoretical models for electro-absorption spectroscopy.
Organic electronics, 5(1-3), pp.115-127, 2004.

Terenziani, F., Painelli, A. and Soos, Z.G.,

Static polarizability of molecular materials: environmental and vibrational contributions.
Journal of Computational Methods in Sciences and Engineering, 4(4), pp.703-720, 2004.

Thurzo, I., Pham, G. and Zahn, D.R.T.,

A time-domain analysis of dipolar effects in copper phthalocyanine thin films on indium–tin–oxide substrates.
Semiconductor Science and Technology, 19 pp.1075–1080, 2004.

Tsiaousis, D. and Munn, R.W.,

Energy of charged states in the acetanilide crystal: Trapping of charge-transfer states at vacancies as a possible mechanism for optical damage.
The Journal of chemical physics, 120(15), pp.7095-7106, 2004.

Thurzo, I., Pham, G. and Zahn, D.R.T.,

Charge transient spectroscopy study of dipolar effects in copper phthalocyanine.
In The Fifth International Conference on Advanced Semiconductor Devices and Microsystems, 2004. ASDAM 2004. (pp. 91-94). IEEE, 2004.

Soos, Z.G. and Tsiper, E.V.,

Polarization energies, transport gap and charge transfer states of organic molecular crystals.
Macromol. Symp., 212, pp.1-12, 2003.

Dürr, A.C., Koch, N., Kelsch, M., Rühm, A., Ghijsen, J., Johnson, R.L., Pireaux, J.J., Schwartz, J., Schreiber, F., Dosch, H. and Kahn, A.,

Interplay between morphology, structure, and electronic properties at diindenoperylene-gold interfaces.
Physical Review B, 68(11), p.115428, 2003.

Tsiper, E.V. and Soos, Z.G.,

Electronic polarization in pentacene crystals and thin films.
Physical Review B, 68(8), p.085301, 2003.

Wewer, M. and Stienkemeier, F.,

Molecular versus excitonic transitions in PTCDA dimers and oligomers studied by helium nanodroplet isolation spectroscopy.
Physical Review B, 67(12), p.125201, 2003.

Terenziani, F. and Painelli, A.,

Supramolecular interactions in clusters of polar and polarizable molecules.
Physical Review B, 68(16), p.165405, 2003.

Painelli, A. and Terenziani, F.,

Multielectron transfer in clusters of polar-polarizable chromophores.
Journal of the American Chemical Society, 125(19), pp.5624-5625, 2003.

Mazur, G., Petelenz, P. and Slawik, M.,

Theoretical calculations of the electroabsorption spectra of perylenetetracarboxylic dianhydride.
The Journal of chemical physics, 118(3), pp.1423-1432, 2003.

Oszwaldowski, R., Vázquez, H., Pou, P., Ortega, J., Pérez, R. and Flores, F.,

Exchange–correlation energy in the orbital occupancy method: electronic structure of organic molecules.
Journal of Physics: Condensed Matter, 15(38), p.S2665, 2003.

Hoffmann, M.,

Mixing of Frenkel and charge-transfer excitons and their quantum confinement in thin films.
Thin Films and Nanostructures, 31, pp.221-292, 2003.

Salvan, G.,

Metal organic inorganic semiconductor heterostructures characterized by vibrational spectroscopies.
Doctoral dissertation, TU Chemnitz, 2003.

Painelli, A. and Terenziani, F.,

Excitonic and ultraexcitonic effects in supramolecular architectures of polar and polarizable chromophores.
Synthetic metals, 139(3), pp.779-781, 2003.

Tsiper, E.V., Soos, Z.G., Gao, W. and Kahn, A.,

Electronic polarization at surfaces and thin films of organic molecular crystals: PTCDA.
Chemical physics letters, 360(1-2), pp.47-52, 2002.

Hoffmann, M. and Soos, Z.G.,

Optical absorption spectra of the Holstein molecular crystal for weak and intermediate electronic coupling.
Physical Review B, 66(2), p.024305, 2002.

Sin, J.M., Tsiper, E.V. and Soos, Z.G.,

Atomic multipolar contributions to electronic polarization in organic molecular crystals.
EPL (Europhysics Letters), 60(5), p.743, 2002.

Tsiaousis, D. and Munn, R.W.,

Effect of vacancies on the charge-transfer energy in the anthracene crystal.
The Journal of chemical physics, 117(4), pp.1833-1842, 2002.

Petelenz, P.,

Charge transfer excitons in organics.
In Organic Nanostructures: Science and Applications (pp. 1-23). Proc. of the International School of Physics "Enrico Fermi", IOS Press, DOI 10.3254/978-1-61499-005-5-1, 2002.

Schmidt, K.,

Electronic excited states in quasi-one-dimensional organic solids with strong coupling of Frenkel and charge-transfer excitons.
Doctoral dissertation, Technische Universitat Dresden, 2002.