Dr. Felix Plasser

University of Vienna
Institute of Theoretical Chemistry
Währinger Str. 17
1090 Vienna

+43 1 4277 52757


RID: C-1149-2013
ORCID: 0000-0003-0751-148X

Focus Area

My research is devoted to understanding interactions of molecules with light in systems of biological or technological interest. This goal is achieved by high-level electronic structure computations in combination with detailed wavefunction analysis protocols and dynamics simulations. Currently, I am working as a part of the international DeNeTheor project.
The DeNeTheor project is aimed at developing new theoretical methods for the simulation and control of excited-state properties and reactivity in biological environments.

An additional interest of mine is concerned with the analysis of excited state wavefunctions, a task for which I released the TheoDORE analysis package.
Here, it is of particular interest to compare the quasi-particle and molecular orbital representations of electronic exctations.

Awards & Prizes
  • Fellowship by the Alexander von Humboldt-Foundation
  • DOC fellowship by the Austrian Academy of Sciences

Functions & Memberships

  • Referee for scientific journals (RSC Advances, Chemical Science, J. Chem. Phys., J. Phys. Chem., PCCP, J. Comp. Chem., CPLETT, J. Mol. Mod., J. Organomet. Chem., …)


  • GÖCH – Gesellschaft Österreichischer Chemiker
  • alumni uniwien – Alumniverband der Universität Wien

  1. Kautny, P.; Glöcklhofer, F.; Kader, T.; Mewes, J.-M.; Stöger, B. Fröhlich, J.; Lumpi, D.; Plasser, F.
    “Charge transfer states in triazole linked donor-acceptor materials: strong effects of chemical modification and solvation”
    PCCP 2017, x, x. DOI:
  2. Nogueira, J. J. ; Plasser, F.; González, L.
    “Electronic Delocalization, Charge Transfer and Hypochromism in the UV Absorption Spectrum of Polyadenine Unravelled by Multiscale Computations and Quantitative Wavefunction Analysis”
    Chem. Sci. 2017, in print. DOI: 10.1039/C7SC01600J
  3. Das, A.; Müller, T.; Plasser, F.; Krisiloff, D.; Carter, E.; Lischka, H.
    “Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polyaromatic Hydrocarbon Heptazethrene”
    J. Chem. Theory Comput. 2017, 13, 2612. DOI: 10.1021/acs.jctc.7b00156
  4. Chopra, S.; Plasser, F.
    “Excited state analysis of absorption process in metal decorated Boron nitride nanoribbons”
    2017, x, x. DOI: 10.1080/00268976.2017.1324646 [full text]
  5. Mewes, S. A.; Plasser, F.; Dreuw, A.
    “Universal Exciton Size in Organic Polymers is Determined by Non-Local Orbital Exchange in TDDFT”
    J. Phys. Chem. Lett. 2017, 8, 1205. DOI: 10.1021/acs.jpclett.7b00157
  6. Wiebeler, C.; Plasser, F.; Hedley, G.; Ruseckas, A.; Samuel, I.; Schumacher, S.
    “Ultrafast Electronic Energy Transfer in an Orthogonal Molecular Dyad”
    J. Phys. Chem. Lett. 2017, 8, 1086. DOI: 10.1021/acs.jpclett.7b00089
  7. Luzanov, A.; Plasser, F.; Das, A.; Lischka, H.
    “Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons”
    J. Chem. Phys. 2017, 146, 064106. DOI: 10.1063/1.4975196
  8. Marquetand, P.; Nogueira, J. J.; Mai, S.; Plasser, F.; González, L.
    “Challenges in Simulating Light-Induced Processes in DNA” Molecules 2017, 22, 49.
    DOI: 10.3390/molecules22010049
  9. Holzer, B.; Bintinger, J.; Lumpi, D.; Choi, C.; Kim, Y.; Stöger, B.; Hametner, C.; Marchetti-Deschmann, M.; Plasser, F.; Horkel, E.; Kymissis, I.; Fröhlich, J.
    “Color Fine Tuning of Optical Materials Through Rational Design”
    ChemPhysChem 2017, 18, 549. DOI: 10.1002/cphc.201601204
  10. Plasser, F.; González, L.
    “Communication: Unambiguous comparison of many-electron wavefunctions through their overlaps”
    J. Chem. Phys. 2016, 145, 021103. DOI: 10.1063/1.4958462
  11. Plasser, F.
    “Entanglement Entropy of Electronic Excitations”
    J. Chem. Phys. 2016, 144, 194107. DOI: 10.1063/1.4949535
  12. Das, A.; Müler, T.; Plasser, F.; Lischka, H.
    “The Polyradical Character of Triangular non-Kekulé Structures, Zethrenes, p-Quinodimethane Linked Bisphenalenyl and the Clar Goblet in Comparison: An Extended Multireference Study”
    J. Phys. Chem. A 2016, 120, 1625. DOI: 10.1021/acs.jpca.5b12393
  13. Plasser, F.; Ruckenbauer, M.; Mai, S.; Oppel, M.; Marquetand, P.; González, L.
    “Efficient and Flexible Computation of Many-Electron Wavefunction Overlaps”
    J. Chem. Theory Comput. 2016, 12, 1207. DOI: 10.1021/acs.jctc.5b01148
  14. Mewes, S. A.; Mewes, J.-M.; Dreuw, A.; Plasser, F.
    “Excitons in poly(para phenylene vinylene): A quantum-chemical perspective based on high-level ab initio calculations”
    Phys. Chem. Chem. Phys. 2016, 18, 2548. DOI: 10.1039/C5CP07077E
  15. F. Aquilante et al.
    “Molcas 8: New Capabilities for Multiconfigurational Quantum Chemical Calculations across the Periodic Table”
    J. Comp. Chem. 2016, 37, 506. DOI: 10.1002/jcc.24221
  16. Mewes, S. A.; Plasser, F.; Dreuw, A.
    “Communication: Exciton analysis in time-dependent density functional theory: How functionals shape excited-state characters”
    J. Chem. Phys. 2015, 143, 171101. DOI: 10.1063/1.4935178
  17. Kraner, S.; Scholz, R.; Plasser, F.; Koerner, C.; Leo, K.
    “Exciton size and binding energy limitations in one-dimensional organic materials”
    J. Chem. Phys. 2015, 143, 244905. DOI: 10.1063/1.4938527
  18. Plasser, F.; Thomitzni, B.; Bäppler, S. A.; Wenzel, J.; Rehn, D. R.; Wormit, M.; Dreuw, A.
    “Statistical analyis of Electronic Excitation Processes: Spatial Location, Compactness, Charge Transfer, and Electron-Hole Correlation”
    J. Comp. Chem 2015, 36, 1609. DOI: 10.1002/jcc.23975
  19. Georgieva, I. M.; Aquino, A. J. A.; Plasser, F.; Trendafilova, N.; Köhn, A.; Lischka, H.
    “Intramolecular Charge Transfer Excited State Processes in 4-(N,N-Dimethylamino)benzonitrile: The Role of Twisting and the πσ* State”
    J. Phys. Chem. A 2015, 119, 6232. DOI: 10.1021/acs.jpca.5b03282
  20. Plasser, F.; Dreuw, A.
    “High-Level Ab Initio Computations of the Absorption Spectra of Organic Iridium Complexes”
    J. Phys. Chem. A 2015, 119, 1023. DOI: 10.1021/jp5122917
  21. Bäppler, S. A.; Plasser, F.; Wormit, M.; Dreuw, A.
    “Exciton analysis of many-body wavefunctions: Bridging the gap between the quasi-particle and molecular orbital pictures”
    Phys. Rev. A 2014, 90, 052521. DOI: 10.1103/PhysRevA.90.052521
  22. Müller, T; Mai, S.; Plasser, F.; Marquetand, P.; Lischka, H.; Gonzalez, L.
    “Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods”
    J. Chem. Phys. 2014, 141, 074105. DOI: 10.1063/1.4892060
  23. Plasser, F.; Bäppler, S. A.; Wormit, M.; Dreuw, A.
    “New tools for the systematic analysis and visualization of electronic excitations. Part II: Applications”
    J. Chem. Phys. 2014, 141, 024107. DOI: 10.1063/1.4885820
  24. Plasser, F.; Wormit, M.; Dreuw, A.
    “New tools for the systematic analysis and visualization of electronic excitations. Part I: Formalism”
    J. Chem. Phys. 2014, 141, 024106. DOI: 10.1063/1.4885819
  25. Horn, S.; Plasser, F.; Müller, T.; Libisch, F.; Burgdörfer, J. Lischka, H.
    “A comparison of singlet and triplet states for one- and two-dimensional graphene nanoribbons using multireference theory”
    Theor. Chem. Acc. 2014, 133, 1511. DOI: 10.1007/s00214-014-1511-8
  26. Plasser, F.; Crespo-Otero, R.; Pederzoli, M.; Pittner, J.; Lischka, H.; Barbatti, M.
    “Surface Hopping Dynamics with Correlated Single-Reference Methods: 9H-Adenine as a Case Study”
    J. Chem. Theo. Comp. 2014, 10, 1395. DOI: 10.1021/ct4011079
  27. Plasser, F.; Aquino, A. J. A.; Lischka, H.; Nachtigallova, D.
    “Electronic Excitation Processes in Single-Strand and Double-Strand DNA: A Computational Approach.”
    Top. Curr. Chem. 2014, ISSN: 0340-1022. DOI: 10.1007/128_2013_517
  28. Cui, Zhong-hua; Lischka, H.; Müller, T.; Plasser, F.; Kertesz, M.
    “Study of the diradicaloid character in a prototypical pancake bonded dimer: the stacked tetracyanoethylene (TCNE) anion dimer and the neutral K2TCNE2 complex”
    ChemPhysChem 2014, 15, 165. DOI: 10.1002/cphc.201300784
  29. Barbatti, M.; Ruckenbauer, M.; Plasser, F.; Pittner, J.; Granucci, G.; Persico, M.; Lischka, H.
    “NEWTON-X: a surface-hopping program for nonadiabatic molecular dynamics”
    WIREs Comp. Mol. Sci. 2014, 4, 26. DOI: 10.1002/wcms.1158
  30. Plasser, F.; Lischka, H.
    “Electronic Excitation and Structural Relaxation of the Adenine Dinucleotide in Gas Phase and Solution”
    Photochem. Photobiol. Sci. 2013, 12, 1440. DOI: 10.1039/C3PP50032B
  31. Panda, A.; Plasser, F.; Aquino, A. J. A.; Burghardt, I.; Lischka, H.
    “Electronically Excited States in Poly(p-phenylene vinylene): Vertical Excitations and Torsional Potentials from High-level Ab Initio Calculations”
    J. Phys. Chem. A 2013, 117, 2181. DOI: 10.1021/jp400372t
  32. Lumpi, D.; Horkel, E.; Plasser, F.; Lischka, H.; Fröhlich, J.
    “Synthesis, spectroscopy and computational analysis of photoluminescent bis(aminophenyl)-substituted thiophene derivatives”
    ChemPhysChem 2013, 14, 1016. DOI: 10.1002/cphc.201201006
  33. Plasser, F.; Pasalic, H.; Gerzabek, M. H.; Libisch, F.; Reiter, R.; Burgdörfer, J.; Mueller, T.; Shepard, R.; Lischka, H.
    “The Multiradical Character of One- and Two-Dimensional Graphene Nanoribbons”
    Angew. Chem., Int. Ed. 2013, 52, 2581. DOI: 10.1002/anie.201207671
  34. Plasser, F.; Granucci, G.; Pittner, J.; Barbatti, M.; Persico, M.; Lischka, H.
    “Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer”
    J. Chem. Phys. 2012, 137, 22A514. DOI: 10.1063/1.4738960
  35. Plasser, F.; Aquino, A.J.A.; Hase, W.L.; Lischka, H.
    “UV absorption spectrum of alternating DNA duplexes. Analysis of excitonic and charge transfer interactions”
    J. Phys. Chem. A 2012, 116, 11151. DOI: 10.1021/jp304725r
  36. J. Chem. Theo. Comp. 2012, 8, 2777. DOI: 10.1021/ct300307c
  37. Kungwan, N.; Plasser, F.; Aquino, A. J. A.; Barbatti, M.; Wolschann, P.; Lischka, H.
    “The effect of hydrogen bonding on the excited-state proton transfer in 2-(2′-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study”
    Phys. Chem. Chem. Phys 2012, 14, 9016-9025. DOI: 10.1039/C2CP23905A
  38. Plasser, F.; Barbatti, M.; Aquino, A.J.A.; Lischka, H.
    “Electronically excited states and photodynamics: a continuing
    Theor Chem Acc 2012, 131, 1073. DOI: 10.1007/s00214-011-1073-y
  39. Plasser, F.; Lischka, H.
    “Semiclassical dynamics simulations of charge transport in stacked π-systems”
    J. Chem. Phys. 2011, 134, 034309. DOI: 10.1063/1.3526697
  40. Plasser, F.; Barbatti, M.; Aquino, A. J. A.; Lischka, H.
    “Excited-State Diproton Transfer in [2,2′-Bipyridyl]-3,3′-diol: the Mechanism Is Sequential, Not Concerted”
    J. Phys. Chem. A 2009, 113, 8490-8499. DOI: 10.1021/jp9032172 [full text]
  41. Aquino, A. J. A.; Plasser, F.; Barbatti, M.; Lischka, H.
    “Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations”
    Croat. Chem. Acta 2009, 82, 105-114.


MSc Thesis:“Dynamics simulation of excited state intramolecular proton transfer” ( Link)

PhD Thesis: “Quantum Mechanical Simulations of Defect
Dynamics in DNA and Model Systems” (Link)