 | Univ.-Prof. i.R. Dr. Hans Lischka University of Vienna Institute of Theoretical Chemistry Währinger Str. 17 1090 Vienna Austria hans.lischka@univie.ac.at |
| Publications |
COLUMBUS — an Efficient and General Program Package for Ground and Excited State Computations Including Spin-Orbit Couplings and Dynamics (submitted), (2025) 47. G. Li Manni, I. F. Galván, A. Alavi, F. Aleotti, F. Aquilante, J. Autschbach, D. Avagliano, A. Baiardi, J. J. Bao, S. Battaglia, L. Birnoschi, A. Blanco-González, S. I. Bokarev, R. Broer, R. Cacciari, P. B. Calio, R. K. Carlson, R. Carvalho Couto, L. Cerdán, L. F. Chibotaru, N. F. Chilton, J. R. Church, I. Conti, S. Coriani, J. Cuéllar-Zuquin, R. E. Daoud, N. Dattani, P. Decleva, C. de Graaf, M. G. Delcey, L. De Vico, W. Dobrautz, S. S. Dong, R. Feng, N. Ferré, M. Filatov(Gulak), L. Gagliardi, M. Garavelli, L. González, Y. Guan, M. Guo, M. R. Hennefarth, M. R. Hermes, C. E. Hoyer, M. Huix-Rotllant, V. K. Jaiswal, A. Kaiser, D. S. Kaliakin , M. Khamesian, D. S. King, V. Kochetov, M. Krośnicki, A. A. Kumaar, E. D. Larsson, S. Lehtola, M.-B. Lepetit, H. Lischka, P. López Ríos, M. Lundberg, D. Ma, S. Mai, P. Marquetand , I. C. D. Merritt, F. Montorsi, M. Mörchen, A. Nenov, V. H. A. Nguyen, Y. Nishimoto, M. S. Oakley, M. Olivucci, M. Oppel, D. Padula, R. Pandharkar, Q. M. Phung, F. Plasser, G. Raggi, E. Rebolini, M. Reiher, I. Rivalta, D. Roca-Sanjuán, T. Romig, A. A. Safari, A. Sánchez-Mansilla, A. M. Sand, I. Schapiro, T. R. Scott, J. Segarra-Martí, F. Segatta, D.-C. Sergentu, P. Sharma, R. Shepard, Y. Shu, J. K. Staab, T. P. Straatsma, L. K. Sørensen, B. N. C. Tenorio, D. G. Truhlar, L. Ungur, M. Vacher, V. Veryazov, T. A. Voss, O. Weser, D. Wu, X. Yang, D. Yarkony, C. Zhou, J. P. Zobel, R. Lindh The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry J. Chem. Theory Comput. 19, 6933-6991, (2023), DOI: 10.1021/acs.jctc.3c00182 G. Li Manni, I. F. Galván, A. Alavi, F. Aleotti, F. Aquilante, J. Autschbach, D. Avagliano, A. Baiardi, J. J. Bao, S. Battaglia, L. Birnoschi, A. Blanco-González, S. I. Bokarev, R.
Broer, R. Cacciari, P. B. Calio, R. K. Carlson, R. Carvalho Couto, L. Cerdán, L. F. Chibotaru, N.
F. Chilton, J. R. Church, I. Conti, S. Coriani, J. Cuéllar-Zuquin, R. E. Daoud, N. Dattani, P.
Decleva, C. de Graaf, M. G. Delcey, L. De Vico, W. Dobrautz, S. S. Dong, R. Feng, N. Ferré, M. Filatov(Gulak), L. Gagliardi, M. Garavelli, L. González, Y. Guan, M. Guo, M. R. Hennefarth, M. R. Hermes, C. E. Hoyer, M. Huix-Rotllant, V. K. Jaiswal, A. Kaiser, D. S. Kaliakin , M. Khamesian, D. S. King, V. Kochetov, M. Krośnicki, A. A. Kumaar, E. D. Larsson, S. Lehtola, M.-B. Lepetit, H. Lischka, P. López Ríos, M. Lundberg, D. Ma, S. Mai, P. Marquetand , I. C. D. Merritt, F. Montorsi, M.
Mörchen, A. Nenov, V. H. A. Nguyen, Y. Nishimoto, M. S. Oakley, M. Olivucci, M. Oppel, D.
Padula, R. Pandharkar, Q. M. Phung, F. Plasser, G. Raggi, E. Rebolini, M. Reiher, I. Rivalta, D. Roca-Sanjuán, T. Romig, A. A. Safari, A. Sánchez-Mansilla, A. M. Sand, I. Schapiro, T. R. Scott, J. Segarra-Martí, F. Segatta, D.-C. Sergentu, P. Sharma, R. Shepard, Y. Shu, J. K. Staab, T. P. Straatsma, L. K. Sørensen, B. N. C. Tenorio, D. G. Truhlar, L. Ungur, M. Vacher, V. Veryazov, T. A. Voss, O. Weser, D. Wu, X. Yang, D. Yarkony, C. Zhou, J. P. Zobel, R. Lindh Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles J. Chem. Theory Comput. 18, 6851–6865, (2022), DOI: 10.1021/acs.jctc.2c00804 45. J. Escorihuela, W. Looijen, X. Wang, A. Aquino, H. Lischka, H. Zuilhof Cycloaddition of Strained Cyclic Alkenes and ortho-Quinones: a Distortion/Interaction Analysis J. Org. Chem. 85, 13557-13566, (2020), DOI: 10.1021/acs.joc.0c01674 44. M. Pinheiro Jr, F. Machado, F. Plasser, A. Aquino, H. Lischka A systematic analysis of excitonic properties to seek optimal singlet fission: the BN-substitution patterns in tetracene J. Mater. Chem. C 8, 7793-7804, (2020), DOI: 10.1039/C9TC06581D 43. H. Lischka, R.Shepard, T. Müller, P. G. Szalay, R. M. Pitzer, A. J. A. Aquino, M. M. Araújo do Nascimento, M. Barbatti, L. T. Belcher, J.-P. Blaudeau, I. Borges Jr., S. R. Brozell, E. A. Carter, A. Das, G. Gidofalvi, L. González, W. L. Hase, G. Kedziora, M. Kertesz, F. Kossoski, F. B. C. Machado, S. Matsika, S. A. do Monte, D. Nachtigallova, R. Nieman, M. Oppel, C. A. Parish, F. Plasser, R. F. K. Spada, E. A. Stahlberg, E. Ventura, D. R. Yarkony, Z. Zhang The Generality of the GUGA MRCI Approach in COLUMBUS for Treating Complex Quantum Chemistry J. Chem. Phys. 152, 134110, (2020), DOI: 10.1063/1.5144267 42. M. Pinheiro Jr., A. Das, A. J. A. Aquino, H. Lischka, F. B. C. Machado Interplay between aromaticity and radicaloid character in nitrogen-doped oligoacenes revealed by high-level multireference methods J. Phys. Chem. A 122, 9464-9473, (2018), DOI: 10.1021/acs.jpca.8b09046 41. L. Modesto-Costa, I. Borges, Jr, A. J. A. Aquino, H. Lischka Electronic structure theory gives insights into the higher efficiency of the PTB electron-donor polymers for organic photovoltaics in comparison with prototypical P3HT J. Chem. Phys. 149, 184905, (2018), DOI: 10.1063/1.5054919 40. A. Das, M. Pinheiro Jr., F. B. C. Machado, A. J. A. Aquino, H. Lischka Tuning the Biradicaloid Nature of Polycyclic Aromatic Hydrocarbons: The Amazing Effect of Graphitic Nitrogen Doping in Zethrenes ChemPhysChem 19, 2492-2499, (2018), DOI: 10.1002/cphc.201800650 39. H. Lischka, D. Nachtigallová, A. J. A. Aquino, P. G. Szalay, F. Plasser, F. B. C. Machado, M. Barbatti Multireference approaches for excited states of molecules Chem. Rev. 118(15) , 7293-7361, (2018), DOI: 10.1021/acs.chemrev.8b00244 38. A. D. Powell, N. S. Dattani, R. F. K. Spada, F. B. C. Machado, H. Lischka, R. Dawes Investigation of the ozone formation reaction pathway: Comparisons of full configuration interaction quantum Monte Carlo and fixed-node diffusion Monte Carlo with contracted and uncontracted MRCI J. Chem. Phys. 147, 094306, (2017), DOI: 10.1063/1.4990673 37. M. Pinheiro, Jr, L. F. A. Ferrão, F. Bettanin, A. J. A. Aquino, F. B. C. Machado, H. Lischka How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen Phys. Chem. Chem. Phys. 19, 19225-19233, (2017), DOI: 10.1039/C7CP03198J 36. I. Georgieva A.J. A. Aquino, N. Trendafilova, H. Lischka High-level ab initio absorption spectra simulations of neutral, anionic and neutral+ chromophore of green fluorescence protein chromophore models in gas phase and solution photochemistry and photobiology Photochem Photobiol 93, 1356-1367, (2017), DOI: 10.1111/php.12778 35. A. Das, T. Müller, F. Plasser, D. B. Krisiloff, E. A. Carter, H. Lischka Local electron correlation treatment in extended multireference calculations: effect of acceptor-donor substituents on the biradical character of the polycyclic aromatic hydrocarbon heptazethrene J. Chem. Theory Comput. 13, 2612-2622, (2017), DOI: 10.1021/acs.jctc.7b00156 34. H. Pasalic, A. J. A. Aquino, D. Tunega, G. Haberhauer, M. H. Gerzabek, H. Lischka Cation-π interactions in competition with cation microhydration: A theoretical study of alkali metal cation-pyrene complexes J. Mol. Model. 23, 131, (2017), DOI: 10.1007/s00894-017-3302-3 33. A. Luzanov, F. Plasser, A. Das, H. Lischka Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons J. Chem. Phys. 146, 064106, (2017), DOI: 10.1063/1.4975196 32. R. Nieman, A. Das, A. A. J. Aquino, R. G. Amorim, F. B. C. Machado, H. Lischka Single and double carbon vacancies in pyrene as first models for graphene defects: A survey of the chemical reactivity toward hydrogen Chem. Phys. 482, 346-354, (2017), DOI: 10.1016/j.chemphys.2016.08.007 31. I. Borges, Jr, E. Uhl, L. Modesto-Costa, A. J. A. Aquino, H. Lischka Insight into the excited state electronic and structural properties of the organic photovoltaic donor polymer Poly(thieno[3,4-b]-thiophene benzodithiophene) by means of ab initio and density functional theory. J. Phys. Chem. C 120, 21818-21826, (2016), DOI: 10.1021/acs.jpcc.6b07689 30. N. J. Silva, F. B. C. Machado, H. Lischka, A. J. A. Aquino π-π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions Phys. Chem. Chem. Phys. 18, 22300-22310, (2016), DOI: 10.1039/C6CP03749F 29. M. Vazdar, M. Eckert-Maksić, H. Lischka The antiferromagnetic spin coupling in non-Kekulé acenes - impressive poly-radical character revealed by high level multi-reference methods ChemPhysChem 17, 2013-2021, (2016), DOI: 10.1002/cphc.201600103 28. A. Das, T. Müller, F. Plasser, H. Lischka 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 120, 1625-1636, (2016), DOI: 10.1021/acs.jpca.5b12393 27. F. Plasser, A. J. A. Aquino, H. Lischka, D. Nachtigallová Electronic excitation processes in single-strand and double-strand DNA : A computational approach Topics in Current Chemistry 356, 1-37, (2015), DOI: 10.1007/128_2013_517 26. R. F. K. Spada, L. F. A. Ferrão, R. J. Rocha, K. Iha, J. A. F. F. Rocco, O. Roberto-Neto, H. Lischka, F. B. C. Machado Hydrogen abstraction from the hydrazine molecule by an oxygen atom J. Phys. Chem. A 119, 1628-1635, (2015), DOI: 10.1021/jp507784n 25. T. M. Cardozo, A. J. A. Aquino, M. Barbatti, I. Borges Jr., H. Lischka Absorption and fluorescence spectra of poly-(p-phenylene vinylene) (PPV) oligomers: An ab initio simulation J. Phys. Chem. A 119, 1787-1795, (2015), DOI: 10.1021/jp508512s 24. I. Georgieva, A. J. A. Aquino, F. Plasser, N. Trendafilova, A. Köhn, H. Lischka Intramolecular charge-transfer excited-state processes in 4-(N,N-dimethylamino)benzonitrile: The role of twisting and the πσ* state J. Phys. Chem. A 119, 6232-6243, (2015), DOI: 10.1021/acs.jpca.5b03282 23. S. Mai, T. Müller, F. Plasser, P. Marquetand, H. Lischka, L. González Perturbational Treatment of Spin-Orbit Coupling for Generally Applicable High-Level Multi-Reference Methods J. Chem. Phys. 141, 074105, (2014), DOI: 10.1063/1.4892060 22. I. Borges Jr., A. J. A. Aquino, H. Lischka A multireference configuration interaction study of the photodynamics of nitroethylene J. Phys. Chem. A 118, 12011-12020, (2014), DOI: 10.1021/jp507396e 21. A. J. A. Aquino, D. Tunega, G. E. Schaumann, G. Haberhauer, M. H. Gerzabek, H. Lischka Proton transfer processes in polar regions of humic substances initiated by aqueous aluminum cation bridges: A computational study Geoderma 213, 115-123, (2014), DOI: 10.1016/j.geoderma.2013.08.001 20. M. Barbatti, M. Ruckenbauer, F. Plasser, J. Pittner, G. Granucci, M. Persico, H. Lischka NEWTON-X: a surface-hopping program for nonadiabatic molecular dynamics Wiley Interdiscip. Rev.: Comput. Mol. Sci. 4, 26-33, (2014), DOI: 10.1002/wcms.1158 19. R. Šolc, M. H. Gerzabek, H. Lischka, D. Tunega Radical sites in humic acids: a theoretical study on protocatechuic and gallic acids Comput. and Theoret. Chemistry 1032, 42-49, (2014), DOI: 10.1016/j.comptc.2014.01.015 18. F. Plasser, R. Crespo-Otero, M. Pederzolli, J. Pittner, H. Lischka, M. Barbatti Surface hopping dynamics with correlated single-reference methods: 9H-adenine as a case study J. Chem. Theory and Computation 10, 1395-1405, (2014), DOI: 10.1021/ct4011079 17. S. Horn, F. Plasser, T. Müller, F. Libisch, J. Burgdörfer, H. Lischka A comparison of singlet and triplet states for one- and two- dimensional graphene nanoribbons using multireference theory Theor. Chem. Acc. 133, 1511, (2014), DOI: 10.1007/s00214-014-1511-8 16. H. Li, R. Nieman, A. J. A. Aquino, H. Lischka, S. Tretiak Comparison of LC-TDDFT and ADC(2) methods in computations of bright and charge transfer states in stacked oligothiophenes J. Chem. Theory and Computation 10, 3280-3289, (2014), DOI: 10.1021/ct500072f 15. F. B. C. Machado, A. J. A. Aquino, H. Lischka The diverse manifold of electronic states generated by a single carbon defect in a graphene sheet: Multireference calculations using a pyrene defect model ChemPhysChem 15, 3334-3341, (2014), DOI: 10.1002/cphc.201402304 14. A. A. J. Aquino, I. Borges Jr., R. Nieman, A. Köhn, H. Lischka Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon - tetracyanoethylene complexes Phys. Chem. Chem. Phys. 16, 20586-20597, (2014), DOI: 10.1039/c4cp02900c 13. Z. Cui, H. Lischka, H. Z. Beneberua, M. Kertesz Double pancake bonds: pushing the limits of strong π-π stacking interactions J. Am. Chem. Soc. 136, 12958-12965, (2014), DOI: 10.1021/ja505624y 12. F. Plasser, H. Lischka Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution Photochem. Photobiol. Sci. 12, 1440-1452, (2013), DOI: 10.1039/C3PP50032B 11. A. N. Panda, F. Plasser, A. J. A. Aquino, I. Burghardt, H. Lischka Electronically excited states in poly(p-phenylenevinylene): vertical excitations and torsional potentials from high-level ab initio calculations J. Phys. Chem. A 117, 2181-2189, (2013), DOI: 10.1021/jp400372t 10. B. Sellner, M. Barbatti, T. Mueller, W. Domcke, H. Lischka Ultrafast non-adiabatic dynamics of ethylene including Rydberg states Molecular Physics: an international journal in the field of chemical physics 111, 2439-2450, (2013), DOI: 10.1080/00268976.2013.813590 9. I. Borges, A. J. A. Aquino, A. Koehn, R. Nieman, W.L. Hase, L.X. Chen, H. Lischka Ab initio modeling of excitonic and charge-transfer states in organic semiconductors: The PTB1/PCBM low band gap system Journal of the American Chemical Society 135, 18252-18255, (2013), DOI: 10.1021/ja4081925 8. D. Lumpi, E. Horkel, F. Plasser, H. Lischka, J. Froehlich Synthesis, spectroscopy, and computational analysis of photoluminescent bis(aminophenyl)-substituted thiophene derivatives ChemPhysChem 14, 1016-1024, (2013), DOI: 10.1002/cphc.201201006 7. F. Plasser, H. Pasalic, M. H. Gerzabek, F. Libisch, R. Reiter, J. Burgdoerfer, T. Mueller, R. L. Shepard, H. Lischka The multiradical character of pne- and two-dimensional graphene nanoribbons Angew. Chem. Int. Ed. 52, 2581-2584, (2013), DOI: 10.1002/anie.201207671 6. D. Nachtigallova, A. J. A. Aquino, S. Horn, H. Lischka The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study Photochem. Photobiol. Sci. 12, 1496 - 1508, (2013), DOI: 10.1039/c3pp50077b 5. M. Ruckenbauer, M. Barbatti, T. Mueller, H. Lischka Nonadiabatic photodynamics of a retinal nodel in polar and nonpolar environment J. Phys. Chem. A 117, 2790-2799, (2013), DOI: 10.1021/jp400401f 4. A.J.A. Aquino, D. Tunega, G.E. Schaumann, G. Haberhauer, M.H. Gerzabek, H. Lischka The functionality of cation bridges for binding polar groups in soil aggregates Int. Jouranl of Quantum Chemistry 111, 1531-1542, (2011), DOI: 10.1002/qua.22693 3. S. Klepsch, A.J.A. Aquino, U. Haas, D. Tunega, G. Haberhauer, M.H. Gerzabek, H. Lischka Sorption of selected aromatic substances - application of kinetic concepts and quantum mechanical modeling Water Air Soil Pollut. 215, 449-464, (2011), DOI: 10.1007/s11270-010-0490-1 2. P.G. Szalay, A.J.A. Aquino, M. Barbatti, H. Lischka Theoretical study of the excitation spectrum of azomethane Chemical Physics 380, 9-16, (2011), DOI: 10.1016/j.chemphys.2010.08.013 1. M. Schreiber, M. Barbatti, S. Zilberg, H. Lischka, L. González An ab initio study of the excited states, isomerization energy profiles and conical intersections of a chiral cyclohexylidene derivative J. Phys. Chem. A 111, 238-243, (2007), DOI: 10.1021/jp066090x |