 | 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 |
The OpenMolcas Web: A Community-Driven Approach to Advancing Computational Chemistry J. Chem. Theory Comput , , (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 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 45. 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 44. 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 43. 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 42. 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 41. 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 40. 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 39. 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 38. 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 37. 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 36. 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 35. 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 34. 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 33. 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 32. 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 31. 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 30. 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 29. 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 28. 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 27. 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 26. 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 25. 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 24. 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 23. 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 22. 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 21. 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 20. 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 19. 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 18. 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 17. 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 16. 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 15. 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 14. 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 13. 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 12. 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 11. 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 10. 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 9. 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 8. 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 7. 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 6. 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 5. 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 4. 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 3. 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 2. 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 |