Faculty of Chemistry Jagiellonian University

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Research Group of Organic Semiconductors

Head of Group:

Andrzej Eilmes, Dr habil, PhD

group members

Professor Piotr Petelenz, Professor

Grzegorz Mazur, Dr habil, PhD - www

Piotr Kubisiak, PhD

basic information

Research

Theoretical description of the electro-optical properties of organic molecular crystals, with special emphasis on the role of the charge-transfer states. Theory of excitons in organic molecular systems; polaritons. Theoretical interpretation of absorption, electro-absorption, photocurrent, etc., spectra of neat and doped crystals. Effects of disorder in molecular systems, metal-insulator transition in disordered systems. Quantum chemical interpretation of electrochromic processes in tungsten oxide. Polarization processes in organic materials. Modeling of complexation and ion-transport processes in solid polymer electrolytes. Quantum chemistry calculations for molecular excited states.
Research projects:

N N204 2143 33: „Vibronic coupling in molecular crystals with two molecules in the unit cell” (A. Stradomska, recently finished)
R02 032 03: „Acceleration of quantum-chemistry calculations in high-performance computer environment augmented with reconfigurable computing hardware” (G. Mazur)
N N204 316337: „Selected interpretational aspects of oligothiophene crystals spectroscopy” (W. Kulig)
N N204 316137: „Theoretical modeling of the interactions of acidic Lewis centres with anions in solid polymer electrolytes” (P.Kubisiak).

Selected Papers

A.Eilmes, R.W.Munn, V.G.Mavrantzas, D.N.Theodorou, A.Góra, „Microscopic calculation of the static electric susceptibility of polyethylene”, J.Chem.Phys. 119 (2003) 11458.
R W Munn, P.Petelenz, „Mechanism for effective polarizability enhancement in molecular crystals: C₆₀”, Chem. Phys. Lett. 392(2004)
P. Petelenz, A. Stradomska, „Theoretical interpretation of electro-absorption spectra for intense optical transitions”, Phys.Rev. B71, 235205 (2005).
E. Broclawik, A. Góra, P. Liguzinski, P. Petelenz, H.A.Witek, „Quantum chemical modelling of electrochromism of tungsten oxide films”, J.Chem.Phys.124 (2006) 054709.
A.Stradomska, P.Petelenz, „Electroabsorption spectra of linear porphyrin arrays – a model study”, Mol.Physics 104 (2006) 2063.
A.Stradomska, P.Petelenz, „Polariton effects in electroabsorption spectra of molecular crystals with several molecules in the unit cell – Sexithiophene”, Org. Electronics 7 (2006) 551.
S. Zapotoczny, M. Rymarczyk-Machał, A. Stradomska, P. Petelenz, M. Nowakowska, „Aggregates of Naphthalene Chromophores in Poly(vinylalcohol)-graft-poly (vinylnaphthalene) pseudomicelles”, J. Phys. Chem. B 111 (2007) 10088-10094.
A. Eilmes, A. M. Fischer, R. A. Römer, „Critical parameters for the disorder-induced metal-insulator transition in fcc and bcc lattices”, Phys. Rev. B 77 (2008) 245117.
A. Stradomska, P. Petelenz, „Intermediate Vibronic Coupling in Sexithiophene Single Crystals”, J. Chem. Phys. 130 (2009) 094705. W. Kulig, P. Petelenz, „Spectral shape of intense exciton absorption in oligothiophene crystals”, Phys. Rev. B 79 (2009) 094305.
A. Eilmes, B. Pac, P. Petelenz, „Temperature dependence of the spectral profile and total intensity of the second-harmonic signal of the fullerene crystal”, J. Chem. Phys. 130, 074701 (2009). Link: Virtual Journal of Nanoscale Science & Technology March 2, 2009.
P. Petelenz, W. Kulig, „Intra-band relaxation of Frenkel excitons in sexithiophene crystals”, Phys. Rev. B 80 (2009) 115127. Link: Virtual Journal of Ultrafast Science, October 2009.
A. Eilmes, P. Kubisiak, “A quantum-chemical study on ion complexation in polymer electrolytes containing lithium aluminate salts”, Solid State Ionics 180 (2009) 934.
A. Eilmes, P. Kubisiak, „Relative complexation energies for Li+ ion in solution: molecular level solvation versus polarizable continuum model study”, J. Phys. Chem. A, 114 (2010) 973.

Selected Conferences

A. Stradomska, P.Petelenz, „Microscopic calculation of polariton effects in molecular crystals – application to sexithiophene electroabsorption spectrum”, Excitonic Processes in Condensed Matter (EXCON’06), Winston-Salem, USA 2006.
P.Kubisiak, A.Eilmes, „Quantum-chemical study on the effect of Lewis acid centers in poly(ethylene oxide)-based solid electrolyte”, 43rd Symposium on Theoretical Chemistry, Saarbrücken 2007.
W. Kulig, P. Petelenz, „Unbound exciton-phonon states in oligothiophene crystals - a model approach for spectroscopic purposes”, 43rd Symposium on Theoretical Chemistry, Saarbrücken 2007.
A. Stradomska, „Excitons in linear porphyrin arrays - a simple model for electroabsorption spectroscopy”, Workshop on Theoretical Chemistry, Mariapfarr, Austria 2007.
A. Stradomska, P.Petelenz „Naphthalene aggregates in amphiphilic polymers - a simple excitonic model of optical absorption”, Central European Symposium on Theoretical Chemistry 2007, Litschau, Austria 2007.
A. Eilmes, „Stabilization energies in charged tetracene clusters – quantum chemical and microelectrostatic calculations”, Electrical and Related Properties of Organic Solids (ERPOS 11), Piechowice 2008.
P. Kubisiak, A. Eilmes, „Polarizable Continuum Model study on the solvent effect of polymer matrix in poly(ethylene oxide)-based solid electrolyte”, Central European Symposium on Theoretical Chemistry, Hejnice, Czechy 2008.
A. Stradomska, „Intermediate Vibronic Coupling in Oligothiophene Crystals”, Central European Symposium on Theoretical Chemistry, Hejnice, Czechy 2008.
W. Kulig, P. Petelenz, „Vibronic contribution to the spectral shape of intense exciton absorption in oligothiophene crystals”, Central European Symposium on Theoretical Chemistry, Hejnice, Czechy 2008.
P. Petelenz, M. Slawik, W. Kulig, „Unusual features of the quaterthiophene electro-absorption spectrum”, Excitonic Processes in Condensed Matter (EXCON ’08), Kyoto, Japonia 2008.
A. Stradomska, P. Petelenz, „Beyond the strong vibronic coupling approximation – sexithiophene single crystal”, Excitonic Processes in Condensed Matter (EXCON ’08), Kyoto, Japonia 2008.
A. Eilmes, „Modifying transport properties of solid polymer electrolytes by ion complexation – a quantum-chemical study”, First Polish-French Workshop on Organic Electronics and Nanophotonics WOREN’10, Świeradów Zdrój, 2010.

Recent doctorate:
A. Stradomska, “Vibronic and polaritonic coupling in molecular crystals with two or four molecules in the unit cell”, Kraków 2009.

Modified by: Mariusz Pilch, 2020-01-03 11:39:41

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back	Research Group of Organic Semiconductors

	Head of Group: Andrzej Eilmes, Dr habil, PhD

	group members
	Professor Piotr Petelenz, Professor Grzegorz Mazur, Dr habil, PhD - www Piotr Kubisiak, PhD

	basic information
		Research Theoretical description of the electro-optical properties of organic molecular crystals, with special emphasis on the role of the charge-transfer states. Theory of excitons in organic molecular systems; polaritons. Theoretical interpretation of absorption, electro-absorption, photocurrent, etc., spectra of neat and doped crystals. Effects of disorder in molecular systems, metal-insulator transition in disordered systems. Quantum chemical interpretation of electrochromic processes in tungsten oxide. Polarization processes in organic materials. Modeling of complexation and ion-transport processes in solid polymer electrolytes. Quantum chemistry calculations for molecular excited states. Research projects: N N204 2143 33: „Vibronic coupling in molecular crystals with two molecules in the unit cell” (A. Stradomska, recently finished) R02 032 03: „Acceleration of quantum-chemistry calculations in high-performance computer environment augmented with reconfigurable computing hardware” (G. Mazur) N N204 316337: „Selected interpretational aspects of oligothiophene crystals spectroscopy” (W. Kulig) N N204 316137: „Theoretical modeling of the interactions of acidic Lewis centres with anions in solid polymer electrolytes” (P.Kubisiak). Selected Papers A.Eilmes, R.W.Munn, V.G.Mavrantzas, D.N.Theodorou, A.Góra, „Microscopic calculation of the static electric susceptibility of polyethylene”, J.Chem.Phys. 119 (2003) 11458. R W Munn, P.Petelenz, „Mechanism for effective polarizability enhancement in molecular crystals: C₆₀”, Chem. Phys. Lett. 392(2004) P. Petelenz, A. Stradomska, „Theoretical interpretation of electro-absorption spectra for intense optical transitions”, Phys.Rev. B71, 235205 (2005). E. Broclawik, A. Góra, P. Liguzinski, P. Petelenz, H.A.Witek, „Quantum chemical modelling of electrochromism of tungsten oxide films”, J.Chem.Phys.124 (2006) 054709. A.Stradomska, P.Petelenz, „Electroabsorption spectra of linear porphyrin arrays – a model study”, Mol.Physics 104 (2006) 2063. A.Stradomska, P.Petelenz, „Polariton effects in electroabsorption spectra of molecular crystals with several molecules in the unit cell – Sexithiophene”, Org. Electronics 7 (2006) 551. S. Zapotoczny, M. Rymarczyk-Machał, A. Stradomska, P. Petelenz, M. Nowakowska, „Aggregates of Naphthalene Chromophores in Poly(vinylalcohol)-graft-poly (vinylnaphthalene) pseudomicelles”, J. Phys. Chem. B 111 (2007) 10088-10094. A. Eilmes, A. M. Fischer, R. A. Römer, „Critical parameters for the disorder-induced metal-insulator transition in fcc and bcc lattices”, Phys. Rev. B 77 (2008) 245117. A. Stradomska, P. Petelenz, „Intermediate Vibronic Coupling in Sexithiophene Single Crystals”, J. Chem. Phys. 130 (2009) 094705. W. Kulig, P. Petelenz, „Spectral shape of intense exciton absorption in oligothiophene crystals”, Phys. Rev. B 79 (2009) 094305. A. Eilmes, B. Pac, P. Petelenz, „Temperature dependence of the spectral profile and total intensity of the second-harmonic signal of the fullerene crystal”, J. Chem. Phys. 130, 074701 (2009). Link: Virtual Journal of Nanoscale Science & Technology March 2, 2009. P. Petelenz, W. Kulig, „Intra-band relaxation of Frenkel excitons in sexithiophene crystals”, Phys. Rev. B 80 (2009) 115127. Link: Virtual Journal of Ultrafast Science, October 2009. A. Eilmes, P. Kubisiak, “A quantum-chemical study on ion complexation in polymer electrolytes containing lithium aluminate salts”, Solid State Ionics 180 (2009) 934. A. Eilmes, P. Kubisiak, „Relative complexation energies for Li+ ion in solution: molecular level solvation versus polarizable continuum model study”, J. Phys. Chem. A, 114 (2010) 973. Selected Conferences A. Stradomska, P.Petelenz, „Microscopic calculation of polariton effects in molecular crystals – application to sexithiophene electroabsorption spectrum”, Excitonic Processes in Condensed Matter (EXCON’06), Winston-Salem, USA 2006. P.Kubisiak, A.Eilmes, „Quantum-chemical study on the effect of Lewis acid centers in poly(ethylene oxide)-based solid electrolyte”, 43rd Symposium on Theoretical Chemistry, Saarbrücken 2007. W. Kulig, P. Petelenz, „Unbound exciton-phonon states in oligothiophene crystals - a model approach for spectroscopic purposes”, 43rd Symposium on Theoretical Chemistry, Saarbrücken 2007. A. Stradomska, „Excitons in linear porphyrin arrays - a simple model for electroabsorption spectroscopy”, Workshop on Theoretical Chemistry, Mariapfarr, Austria 2007. A. Stradomska, P.Petelenz „Naphthalene aggregates in amphiphilic polymers - a simple excitonic model of optical absorption”, Central European Symposium on Theoretical Chemistry 2007, Litschau, Austria 2007. A. Eilmes, „Stabilization energies in charged tetracene clusters – quantum chemical and microelectrostatic calculations”, Electrical and Related Properties of Organic Solids (ERPOS 11), Piechowice 2008. P. Kubisiak, A. Eilmes, „Polarizable Continuum Model study on the solvent effect of polymer matrix in poly(ethylene oxide)-based solid electrolyte”, Central European Symposium on Theoretical Chemistry, Hejnice, Czechy 2008. A. Stradomska, „Intermediate Vibronic Coupling in Oligothiophene Crystals”, Central European Symposium on Theoretical Chemistry, Hejnice, Czechy 2008. W. Kulig, P. Petelenz, „Vibronic contribution to the spectral shape of intense exciton absorption in oligothiophene crystals”, Central European Symposium on Theoretical Chemistry, Hejnice, Czechy 2008. P. Petelenz, M. Slawik, W. Kulig, „Unusual features of the quaterthiophene electro-absorption spectrum”, Excitonic Processes in Condensed Matter (EXCON ’08), Kyoto, Japonia 2008. A. Stradomska, P. Petelenz, „Beyond the strong vibronic coupling approximation – sexithiophene single crystal”, Excitonic Processes in Condensed Matter (EXCON ’08), Kyoto, Japonia 2008. A. Eilmes, „Modifying transport properties of solid polymer electrolytes by ion complexation – a quantum-chemical study”, First Polish-French Workshop on Organic Electronics and Nanophotonics WOREN’10, Świeradów Zdrój, 2010. Recent doctorate: A. Stradomska, “Vibronic and polaritonic coupling in molecular crystals with two or four molecules in the unit cell”, Kraków 2009.