Hans Lischka - Publications

Affiliations: 
Institute for Theoretical Chemistry and Radiation Chemistry University of Vienna, Wien, Wien, Austria 

143 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2021 Tunega D, Pantoya ML, Nieman R, Lischka H, Aquino AJA. Reaction mechanism for fluorination reactions with hydroxylated alumina sites: Pathways promoting aluminum combustion. The Journal of Chemical Physics. 154: 104308. PMID 33722014 DOI: 10.1063/5.0040189  0.52
2021 Wu G, Liu Y, Yang Z, Ma L, Tang Y, Zhao X, Rouh H, Zheng Q, Zhou P, Wang JY, Siddique F, Zhang S, Jin S, Unruh D, Aquino AJA, ... Lischka H, et al. Triple-Columned and Multiple-Layered 3D Polymers: Design, Synthesis, Aggregation-Induced Emission (AIE), and Computational Study. Research (Washington, D.C.). 2021: 3565791. PMID 33629070 DOI: 10.34133/2021/3565791  0.52
2021 C A Valente D, do Casal MT, Barbatti M, Niehaus TA, Aquino AJA, Lischka H, Cardozo TM. Excitonic and charge transfer interactions in tetracene stacked and T-shaped dimers. The Journal of Chemical Physics. 154: 044306. PMID 33514084 DOI: 10.1063/5.0033272  1
2021 Nieman R, Aquino AJA, Lischka H. Exploration of Graphene Defect Reactivity toward a Hydrogen Radical Utilizing a Preactivated Circumcoronene Model. The Journal of Physical Chemistry. A. PMID 33507752 DOI: 10.1021/acs.jpca.0c09255  0.52
2021 Dhakal R, Nieman R, Valente DCA, Cardozo TM, Jayee B, Aqdas A, Peng W, Aquino AJA, Mechref Y, Lischka H, Moussa H. A General New Method for Calculating the Molecular Nonpolar Surface for Analysis of LC-MS Data. International Journal of Mass Spectrometry. 461. PMID 33424422 DOI: 10.1016/j.ijms.2020.116495  0.52
2020 Liu B, Aquino AJA, Nachtigallová D, Lischka H. Doping Capabilities of Fluorine on the UV Absorption and Emission Spectra of Pyrene-Based Graphene Quantum Dots. The Journal of Physical Chemistry. A. PMID 33325716 DOI: 10.1021/acs.jpca.0c08694  0.68
2020 Escorihuela J, Looijen WJE, Wang X, Aquino AJA, Lischka H, Zuilhof H. Cycloaddition of Strained Cyclic Alkenes and -Quinones: A Distortion/Interaction Analysis. The Journal of Organic Chemistry. PMID 33105075 DOI: 10.1021/acs.joc.0c01674  0.52
2020 Sánchez-Grande A, Urgel JI, Cahlík A, Santos J, Edalatmanesh S, Rodríguez-Sánchez E, Lauwaet K, Mutombo P, Nachtigallová D, Nieman R, Lischka H, de la Torre B, Miranda R, Gröning O, Martín N, et al. Diradical organic one-dimensional polymers synthesized on a metallic surface. Angewandte Chemie (International Ed. in English). PMID 32592432 DOI: 10.1002/anie.202006276  0.68
2020 Georgieva I, Zahariev T, Aquino AJA, Trendafilova N, Lischka H. Energy transfer mechanism in luminescence Eu(III) and Tb(III) complexes of coumarin-3-carboxylic acid: A theoretical study. Spectrochimica Acta. Part a, Molecular and Biomolecular Spectroscopy. 240: 118591. PMID 32585405 DOI: 10.1016/j.saa.2020.118591  0.52
2020 Lischka H, Shepard R, Müller T, Szalay PG, Pitzer RM, Aquino AJA, Araújo do Nascimento MM, Barbatti M, Belcher LT, Blaudeau JP, Borges I, Brozell SR, Carter EA, Das A, Gidofalvi G, et al. The generality of the GUGA MRCI approach in COLUMBUS for treating complex quantum chemistry. The Journal of Chemical Physics. 152: 134110. PMID 32268762 DOI: 10.1063/1.5144267  1
2020 Siddique F, Barbatti M, Cui ZH, Lischka H, Aquino AJA. Nonadiabatic Dynamics of Charge-Transfer States Using the Anthracene-Tetracyanoethylene Complex as Prototype. The Journal of Physical Chemistry. A. PMID 32243162 DOI: 10.1021/acs.jpca.0c01900  1
2020 Nieman R, Aquino AJA, Lischka H. Benchmark ab initio calculations on intermolecular structures and the exciton character of poly(p-phenylenevinylene) dimers. The Journal of Chemical Physics. 152: 044306. PMID 32007063 DOI: 10.1063/1.5139411  0.52
2020 Nieman R, Silva NJ, Aquino AJA, Haley MM, Lischka H. Interplay of Biradicaloid Character and Singlet/Triplet Energy Splitting for -/-Diindenoacenes and Related Benzothiophene-Capped Oligomers as Revealed by Extended Multireference Calculations. The Journal of Organic Chemistry. PMID 31948232 DOI: 10.1021/acs.joc.9b03308  0.52
2019 Silva NJ, Tunega D, Korzeniewski C, Lischka H, Aquino AJA. Microhydration of Polymer Electrolyte Membranes: A Comparison of Hydrogen-Bonding Networks and Spectral Properties of Nafion and Bis[(perfluoroalkyl)sulfonyl] Imide. The Journal of Physical Chemistry. B. PMID 31647234 DOI: 10.1021/acs.jpcb.9b07815  0.52
2019 Shi B, Nachtigallová D, Aquino AJA, Machado FBC, Lischka H. Emission Energies and Stokes Shifts for Single Polycyclic Aromatic Hydrocarbon Sheets in Comparison to the Effect of Excimer Formation. The Journal of Physical Chemistry Letters. 5592-5597. PMID 31479613 DOI: 10.1021/acs.jpclett.9b02214  0.68
2019 He J, Siddique F, Lischka H, Quina FH, Aquino AJA. Conical intersections and the weak fluorescence of betalains. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 31259994 DOI: 10.1039/c9pp00131j  0.52
2019 Chen RX, Aquino AJA, Sue AC, Niehaus TA, Lischka H. The Characterization of Charge Transfer in Excited States of Extended Clusters of π-Stacked Donor and Acceptor Complexes in Lock-Arm Supramolecular Ordering. The Journal of Physical Chemistry. A. PMID 31050426 DOI: 10.1021/acs.jpca.9b02208  0.52
2019 Shi B, Nachtigallová D, Aquino AJA, Machado FBC, Lischka H. High-level theoretical benchmark investigations of the UV-vis absorption spectra of paradigmatic polycyclic aromatic hydrocarbons as models for graphene quantum dots. The Journal of Chemical Physics. 150: 124302. PMID 30927896 DOI: 10.1063/1.5086760  0.68
2019 Shi B, Nachtigallová D, Aquino AJA, Machado FBC, Lischka H. Excited states and excitonic interactions in prototypic polycyclic aromatic hydrocarbon dimers as models for graphitic interactions in carbon dots. Physical Chemistry Chemical Physics : Pccp. PMID 30869712 DOI: 10.1039/c9cp00635d  0.68
2018 Cardozo TM, Galliez AP, Borges I, Plasser F, Aquino AJA, Barbatti M, Lischka H. Dynamics of benzene excimer formation from the parallel-displaced dimer. Physical Chemistry Chemical Physics : Pccp. PMID 30570626 DOI: 10.1039/c8cp06354k  1
2018 Siddique F, Silva CP, Medeiros Silva GT, Lischka H, Quina FH, Aquino AJA. The electronic transitions of analogs of red wine pyranoanthocyanin pigments. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. PMID 30462141 DOI: 10.1039/c8pp00391b  0.52
2018 Modesto-Costa L, Borges I, Aquino AJA, Lischka H. Electronic structure theory gives insights into the higher efficiency of the PTB electron-donor polymers for organic photovoltaics in comparison with prototypical P3HT. The Journal of Chemical Physics. 149: 184905. PMID 30441933 DOI: 10.1063/1.5054919  0.52
2018 Pinheiro M, Das A, Aquino AJA, Lischka H, Machado FBC. Interplay between Aromaticity and Radicaloid Character in Nitrogen-Doped Oligoacenes Revealed by High-Level Multireference Methods. The Journal of Physical Chemistry. A. PMID 30427678 DOI: 10.1021/acs.jpca.8b09046  0.52
2018 Cui ZH, Aquino AJA, Sue AC, Lischka H. Analysis of charge transfer transitions in stacked π-electron donor-acceptor complexes. Physical Chemistry Chemical Physics : Pccp. PMID 30325364 DOI: 10.1039/c8cp04770g  0.52
2018 Lischka H, Das A, Pinheiro M, Machado FBC, Aquino AJA. Tuning the Biradicaloid Nature of Polycyclic Aromatic Hydrocarbons: The Amazing Effect of Graphitic Nitrogen Doping in Zethrenes. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 30070740 DOI: 10.1002/cphc.201800650  0.52
2018 Lischka H, Nachtigallová D, Aquino AJA, Szalay PG, Plasser F, Machado FBC, Barbatti M. Multireference Approaches for Excited States of Molecules. Chemical Reviews. 118: 7293-7361. PMID 30040389 DOI: 10.1021/acs.chemrev.8b00244  1
2017 Escorihuela J, Das A, Looijen WJE, van Delft FL, Aquino AJA, Lischka H, Zuilhof H. Kinetics of the Strain-Promoted Oxidation-Controlled Cycloalkyne-1,2-quinone Cycloaddition: Experimental and Theoretical Studies. The Journal of Organic Chemistry. PMID 29260879 DOI: 10.1021/acs.joc.7b02614  0.52
2017 Nieman R, Tsai H, Nie W, Aquino AJA, Mohite AD, Tretiak S, Li H, Lischka H. The crucial role of a spacer material on the efficiency of charge transfer processes in organic donor-acceptor junction solar cells. Nanoscale. PMID 29227494 DOI: 10.1039/c7nr07125f  0.52
2017 Nieman R, Aquino AJA, Hardcastle TP, Kotakoski J, Susi T, Lischka H. Structure and electronic states of a graphene double vacancy with an embedded Si dopant. The Journal of Chemical Physics. 147: 194702. PMID 29166094 DOI: 10.1063/1.4999779  0.52
2017 Powell AD, Dattani NS, Spada RFK, Machado FBC, Lischka H, Dawes R. 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. The Journal of Chemical Physics. 147: 094306. PMID 28886655 DOI: 10.1063/1.4990673  0.36
2017 Bettanin F, Ferrão LFA, Pinheiro M, Aquino AJA, Lischka H, Machado FBC, Nachtigallova D. The singlet La and Lb bands for N-acenes (N = 2 to 7): A CASSCF/CASPT2 study. Journal of Chemical Theory and Computation. PMID 28719203 DOI: 10.1021/acs.jctc.7b00302  0.52
2017 Pinheiro M, Ferrão LFA, Bettanin F, Aquino AJA, Machado FBC, Lischka H. How to efficiently tune the biradicaloid nature of acenes by chemical doping with boron and nitrogen. Physical Chemistry Chemical Physics : Pccp. PMID 28702604 DOI: 10.1039/c7cp03198j  0.52
2017 Das A, Müller T, Plasser F, Krisiloff DB, Carter EA, Lischka H. Local Electron Correlation Treatment in Extended Multireference Calculations: Effect of Acceptor-Donor Substituents on the Biradical Character of the Polycyclic Aromatic Hydrocarbon Heptazethrene. Journal of Chemical Theory and Computation. PMID 28441477 DOI: 10.1021/acs.jctc.7b00156  0.68
2017 Georgieva I, Aquino AJA, Trendafilova N, Lischka H. 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. PMID 28436037 DOI: 10.1111/php.12778  0.52
2017 Pašalić H, Aquino AJ, Tunega D, Haberhauer G, Gerzabek MH, Lischka H. Cation-π interactions in competition with cation microhydration: a theoretical study of alkali metal cation-pyrene complexes. Journal of Molecular Modeling. 23: 131. PMID 28337678 DOI: 10.1007/s00894-017-3302-3  0.68
2017 Luzanov AV, Plasser F, Das A, Lischka H. Evaluation of the quasi correlated tight-binding (QCTB) model for describing polyradical character in polycyclic hydrocarbons. The Journal of Chemical Physics. 146: 064106. PMID 28201909 DOI: 10.1063/1.4975196  0.36
2016 Stojanović L, Bai S, Nagesh J, Izmaylov AF, Crespo-Otero R, Lischka H, Barbatti M. New Insights into the State Trapping of UV-Excited Thymine. Molecules (Basel, Switzerland). 21. PMID 27886099 DOI: 10.3390/molecules21111603  1
2016 Silva NJ, Machado FB, Lischka H, Aquino AJ. π-π stacking between polyaromatic hydrocarbon sheets beyond dispersion interactions. Physical Chemistry Chemical Physics : Pccp. PMID 27456432 DOI: 10.1039/c6cp03749f  0.68
2016 Vazdar M, Eckert-Maksić M, Lischka H. The Antiferromagnetic Spin Coupling in Non-Kekulé Acenes-Impressive Polyradical Character Revealed by High-Level Multireference Methods. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 17: 2013-21. PMID 26990145 DOI: 10.1002/cphc.201600103  0.44
2016 Das A, Müller 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. The Journal of Physical Chemistry. A. PMID 26859789 DOI: 10.1021/acs.jpca.5b12393  0.72
2015 Aquilante F, Autschbach J, Carlson RK, Chibotaru LF, Delcey MG, De Vico L, Fdez Galván I, Ferré N, Frutos LM, Gagliardi L, Garavelli M, Giussani A, Hoyer CE, Li Manni G, Lischka H, et al. Molcas 8: New capabilities for multiconfigurational quantum chemical calculations across the periodic table. Journal of Computational Chemistry. PMID 26561362 DOI: 10.1002/jcc.24221  0.72
2015 Cui ZH, Gupta A, Lischka H, Kertesz M. Concave or convex π-dimers: the role of the pancake bond in substituted phenalenyl radical dimers. Physical Chemistry Chemical Physics : Pccp. 17: 23963-9. PMID 26313330 DOI: 10.1039/c5cp03759j  0.36
2015 Barbatti M, Lischka H. Why water makes 2-aminopurine fluorescent? Physical Chemistry Chemical Physics : Pccp. 17: 15452-9. PMID 26009296 DOI: 10.1039/c5cp01151e  1
2015 Georgieva I, Aquino AJ, 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. The Journal of Physical Chemistry. A. 119: 6232-43. PMID 25989536 DOI: 10.1021/acs.jpca.5b03282  0.68
2015 Machado FB, Aquino AJ, Lischka H. The electronic states of a double carbon vacancy defect in pyrene: a model study for graphene. Physical Chemistry Chemical Physics : Pccp. 17: 12778-85. PMID 25905682 DOI: 10.1039/c4cp05751a  0.68
2015 Cardozo TM, Aquino AJ, Barbatti M, Borges I, Lischka H. Absorption and fluorescence spectra of poly(p-phenylenevinylene) (PPV) oligomers: an ab initio simulation. The Journal of Physical Chemistry. A. 119: 1787-95. PMID 25415930 DOI: 10.1021/jp508512s  1
2015 Plasser F, Aquino AJ, Lischka H, Nachtigallová D. Electronic excitation processes in single-strand and double-strand DNA: a computational approach. Topics in Current Chemistry. 356: 1-37. PMID 24549841 DOI: 10.1007/128_2013_517  0.68
2015 Horn S, Lischka H. A comparison of neutral and charged species of one- and two-dimensional models of graphene nanoribbons using multireference theory Journal of Chemical Physics. 142. DOI: 10.1063/1.4906540  0.72
2015 Cardozo TM, Aquino AJA, Barbatti M, Borges I, Lischka H. Absorption and fluorescence spectra of poly(p -phenylenevinylene) (PPV) oligomers: An ab initio simulation Journal of Physical Chemistry A. 119: 1787-1795. DOI: 10.1021/jp508512s  0.72
2014 Li H, Nieman R, Aquino AJ, Lischka H, Tretiak S. Comparison of LC-TDDFT and ADC(2) Methods in Computations of Bright and Charge Transfer States in Stacked Oligothiophenes. Journal of Chemical Theory and Computation. 10: 3280-9. PMID 26588297 DOI: 10.1021/ct500072f  0.72
2014 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. Journal of Chemical Theory and Computation. 10: 1395-405. PMID 26580359 DOI: 10.1021/ct4011079  1
2014 Cui ZH, Lischka H, Beneberu HZ, Kertesz M. Double pancake bonds: pushing the limits of strong π-π stacking interactions. Journal of the American Chemical Society. 136: 12958-65. PMID 25203200 DOI: 10.1021/ja505624y  0.36
2014 Borges I, Aquino AJ, Lischka H. A multireference configuration interaction study of the photodynamics of nitroethylene. The Journal of Physical Chemistry. A. 118: 12011-20. PMID 25158277 DOI: 10.1021/jp507396e  0.68
2014 Aquino AA, Borges I, Nieman R, Köhn A, Lischka H. Intermolecular interactions and charge transfer transitions in aromatic hydrocarbon-tetracyanoethylene complexes. Physical Chemistry Chemical Physics : Pccp. 16: 20586-97. PMID 25156236 DOI: 10.1039/c4cp02900c  0.48
2014 Mai S, Müller T, Plasser F, Marquetand P, Lischka H, González L. Perturbational treatment of spin-orbit coupling for generally applicable high-level multi-reference methods. The Journal of Chemical Physics. 141: 074105. PMID 25149773 DOI: 10.1063/1.4892060  0.72
2014 Machado FB, Aquino AJ, Lischka H. The diverse manifold of electronic states generated by a single carbon defect in a graphene sheet: multireference calculations using a pyrene defect model. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 3334-41. PMID 25044651 DOI: 10.1002/cphc.201402304  0.68
2014 Cui ZH, Lischka H, Beneberu HZ, Kertesz M. Rotational barrier in phenalenyl neutral radical dimer: separating pancake and van der Waals interactions. Journal of the American Chemical Society. 136: 5539-42. PMID 24708421 DOI: 10.1021/ja412862n  0.36
2014 Cui ZH, Lischka H, Mueller 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 K(2)TCNE(2) complex. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 165-76. PMID 24254985 DOI: 10.1002/cphc.201300784  0.36
2014 West AC, Barbatti M, Lischka H, Windus TL. Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations Computational and Theoretical Chemistry. 1040: 158-166. DOI: 10.1016/j.comptc.2014.03.015  0.72
2013 Borges I, Aquino AJ, Köhn A, Nieman R, Hase WL, Chen LX, Lischka H. 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: 18252-5. PMID 24215627 DOI: 10.1021/ja4081925  0.68
2013 Balamurugan D, Aquino AJ, de Dios F, Flores L, Lischka H, Cheung MS. Multiscale simulation of the ground and photo-induced charge-separated states of a molecular triad in polar organic solvent: exploring the conformations, fluctuations, and free energy landscapes. The Journal of Physical Chemistry. B. 117: 12065-75. PMID 24033226 DOI: 10.1021/jp4026927  0.72
2013 Nachtigallová D, Aquino AJ, Horn S, Lischka H. The effect of dimerization on the excited state behavior of methylated xanthine derivatives: a computational study. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 12: 1496-508. PMID 23824308 DOI: 10.1039/c3pp50077b  0.68
2013 Plasser F, Lischka H. Electronic excitation and structural relaxation of the adenine dinucleotide in gas phase and solution. Photochemical & Photobiological Sciences : Official Journal of the European Photochemistry Association and the European Society For Photobiology. 12: 1440-52. PMID 23737069 DOI: 10.1039/c3pp50032b  0.36
2013 Ruckenbauer M, Barbatti M, Müller T, Lischka H. Nonadiabatic photodynamics of a retinal model in polar and nonpolar environment. The Journal of Physical Chemistry. A. 117: 2790-9. PMID 23470211 DOI: 10.1021/jp400401f  1
2013 Lumpi D, Horkel E, Plasser F, Lischka H, Fröhlich J. Synthesis, spectroscopy, and computational analysis of photoluminescent bis(aminophenyl)-substituted thiophene derivatives. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 1016-24. PMID 23440980 DOI: 10.1002/cphc.201201006  0.72
2013 Panda AN, Plasser F, Aquino AJ, Burghardt I, Lischka H. Electronically excited states in poly(p-phenylenevinylene): vertical excitations and torsional potentials from high-level ab initio calculations. The Journal of Physical Chemistry. A. 117: 2181-9. PMID 23427902 DOI: 10.1021/jp400372t  0.68
2013 Plasser F, Pašalić H, Gerzabek MH, Libisch F, Reiter R, Burgdörfer J, Müller T, Shepard R, Lischka H. The multiradical character of one- and two-dimensional graphene nanoribbons. Angewandte Chemie (International Ed. in English). 52: 2581-4. PMID 23355507 DOI: 10.1002/anie.201207671  0.68
2012 Plasser F, Lischka H. Analysis of Excitonic and Charge Transfer Interactions from Quantum Chemical Calculations. Journal of Chemical Theory and Computation. 8: 2777-89. PMID 26592119 DOI: 10.1021/ct300307c  0.36
2012 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. The Journal of Chemical Physics. 137: 22A514. PMID 23249051 DOI: 10.1063/1.4738960  1
2012 Barbatti M, Lan Z, Crespo-Otero R, Szymczak JJ, Lischka H, Thiel W. Critical appraisal of excited state nonadiabatic dynamics simulations of 9H-adenine. The Journal of Chemical Physics. 137: 22A503. PMID 23249040 DOI: 10.1063/1.4731649  1
2012 Antol I, Eckert-Maksić M, Vazdar M, Ruckenbauer M, Lischka H. QM/MM non-adiabatic decay dynamics of formamide in polar and non-polar solvents. Physical Chemistry Chemical Physics : Pccp. 14: 13262-72. PMID 22918485 DOI: 10.1039/c2cp41830d  0.68
2012 Sun R, Park K, de Jong WA, Lischka H, Windus TL, Hase WL. Direct dynamics simulation of dioxetane formation and decomposition via the singlet ·O-O-CH2-CH2· biradical: non-RRKM dynamics. The Journal of Chemical Physics. 137: 044305. PMID 22852616 DOI: 10.1063/1.4736843  0.72
2012 Zelený T, Ruckenbauer M, Aquino AJ, Müller T, Lankaš F, Dršata T, Hase WL, Nachtigallova D, Lischka H. Strikingly different effects of hydrogen bonding on the photodynamics of individual nucleobases in DNA: comparison of guanine and cytosine. Journal of the American Chemical Society. 134: 13662-9. PMID 22845192 DOI: 10.1021/ja3028845  0.68
2012 Plasser F, Aquino AJ, Hase WL, Lischka H. UV absorption spectrum of alternating DNA duplexes. Analysis of excitonic and charge transfer interactions. The Journal of Physical Chemistry. A. 116: 11151-60. PMID 22784334 DOI: 10.1021/jp304725r  0.68
2012 Kungwan N, Plasser F, Aquino AJ, 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. Physical Chemistry Chemical Physics : Pccp. 14: 9016-25. PMID 22495201 DOI: 10.1039/c2cp23905a  0.72
2012 Pašalić H, Tunega D, Aquino AJ, Haberhauer G, Gerzabek MH, Lischka H. The stability of the acetic acid dimer in microhydrated environments and in aqueous solution. Physical Chemistry Chemical Physics : Pccp. 14: 4162-70. PMID 22353846 DOI: 10.1039/c2cp23015a  0.68
2012 Petersen J, Wohlgemuth M, Sellner B, Bonačić-Koutecký V, Lischka H, Mitrić R. Laser pulse trains for controlling excited state dynamics of adenine in water. Physical Chemistry Chemical Physics : Pccp. 14: 4687-94. PMID 22307762 DOI: 10.1039/c2cp24002e  0.72
2012 Szalay PG, Müller T, Gidofalvi G, Lischka H, Shepard R. Multiconfiguration self-consistent field and multireference configuration interaction methods and applications. Chemical Reviews. 112: 108-81. PMID 22204633 DOI: 10.1021/cr200137a  0.72
2011 Faraji S, Vazdar M, Reddy VS, Eckert-Maksic M, Lischka H, Köppel H. Ab initio quantum dynamical study of the multi-state nonadiabatic photodissociation of pyrrole Journal of Chemical Physics. 135. PMID 22029316 DOI: 10.1063/1.3651536  0.72
2011 Daengngern R, Kungwan N, Wolschann P, Aquino AJ, Lischka H, Barbatti M. Excited-state intermolecular proton transfer reactions of 7-azaindole(MeOH)(n) (n = 1-3) clusters in the gas phase: on-the-fly dynamics simulation. The Journal of Physical Chemistry. A. 115: 14129-36. PMID 22026497 DOI: 10.1021/jp2059936  0.72
2011 Cwiklik L, Aquino AJ, Vazdar M, Jurkiewicz P, Pittner J, Hof M, Lischka H. Absorption and fluorescence of PRODAN in phospholipid bilayers: a combined quantum mechanics and classical molecular dynamics study. The Journal of Physical Chemistry. A. 115: 11428-37. PMID 21910413 DOI: 10.1021/jp205966b  0.68
2011 Aquino AJ, Tunega D, Pasalić H, Schaumann GE, Haberhauer G, Gerzabek MH, Lischka H. Molecular dynamics simulations of water molecule-bridges in polar domains of humic acids. Environmental Science & Technology. 45: 8411-9. PMID 21863811 DOI: 10.1021/es201831g  0.68
2011 Pederzoli M, Pittner J, Barbatti M, Lischka H. Nonadiabatic molecular dynamics study of the cis-trans photoisomerization of azobenzene excited to the S1 state. The Journal of Physical Chemistry. A. 115: 11136-43. PMID 21688804 DOI: 10.1021/jp2013094  1
2011 Nachtigallová D, Aquino AJ, Szymczak JJ, Barbatti M, Hobza P, Lischka H. Nonadiabatic dynamics of uracil: population split among different decay mechanisms. The Journal of Physical Chemistry. A. 115: 5247-55. PMID 21548626 DOI: 10.1021/jp201327w  1
2011 Aquino AJ, Nachtigallova D, Hobza P, Truhlar DG, Hättig C, Lischka H. The charge-transfer states in a stacked nucleobase dimer complex: a benchmark study. Journal of Computational Chemistry. 32: 1217-27. PMID 21425279 DOI: 10.1002/jcc.21702  0.72
2011 Barbatti M, Aquino AJ, Szymczak JJ, Nachtigallová D, Lischka H. Photodynamical simulations of cytosine: characterization of the ultrafast bi-exponential UV deactivation. Physical Chemistry Chemical Physics : Pccp. 13: 6145-55. PMID 21347476 DOI: 10.1039/c0cp01327g  1
2011 Plasser F, Lischka H. Semiclassical dynamics simulations of charge transport in stacked π-systems. The Journal of Chemical Physics. 134: 034309. PMID 21261355 DOI: 10.1063/1.3526697  0.36
2011 Barbatti M, Szymczak JJ, Aquino AJ, Nachtigallová D, Lischka H. The decay mechanism of photoexcited guanine - a nonadiabatic dynamics study. The Journal of Chemical Physics. 134: 014304. PMID 21219000 DOI: 10.1063/1.3521498  1
2011 Lischka H, Müller T, Szalay PG, Shavitt I, Pitzer RM, Shepard R. Columbus-a program system for advanced multireference theory calculations Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 191-199. DOI: 10.1002/wcms.25  0.72
2010 Barbatti M, Aquino AJ, Szymczak JJ, Nachtigallová D, Hobza P, Lischka H. Relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases. Proceedings of the National Academy of Sciences of the United States of America. 107: 21453-8. PMID 21115845 DOI: 10.1073/pnas.1014982107  1
2010 Park K, West A, Raheja E, Sellner B, Lischka H, Windus TL, Hase WL. Singlet and triplet potential surfaces for the O2+C2H4 reaction. The Journal of Chemical Physics. 133: 184306. PMID 21073222 DOI: 10.1063/1.3490480  0.72
2010 Ruckenbauer M, Barbatti M, Sellner B, Muller T, Lischka H. Azomethane: nonadiabatic photodynamical simulations in solution. The Journal of Physical Chemistry. A. 114: 12585-90. PMID 21070061 DOI: 10.1021/jp108844g  0.72
2010 Eckert-Maksić M, Vazdar M, Ruckenbauer M, Barbatti M, Müller T, Lischka H. Matrix-controlled photofragmentation of formamide: dynamics simulation in argon by nonadiabatic QM/MM method. Physical Chemistry Chemical Physics : Pccp. 12: 12719-26. PMID 20737086 DOI: 10.1039/c0cp00174k  1
2010 Ruckenbauer M, Barbatti M, Müller T, Lischka H. Nonadiabatic excited-state dynamics with hybrid ab initio quantum-mechanical/molecular-mechanical methods: solvation of the pentadieniminium cation in apolar media. The Journal of Physical Chemistry. A. 114: 6757-65. PMID 20518515 DOI: 10.1021/jp103101t  1
2010 Nachtigallová D, Zelený T, Ruckenbauer M, Müller T, Barbatti M, Hobza P, Lischka H. Does stacking restrain the photodynamics of individual nucleobases? Journal of the American Chemical Society. 132: 8261-3. PMID 20513159 DOI: 10.1021/ja1029705  1
2010 Sellner B, Ruckenbauer M, Stambolić I, Barbatti M, Aquino AJ, Lischka H. Photodynamics of azomethane: a nonadiabatic surface-hopping study. The Journal of Physical Chemistry. A. 114: 8778-85. PMID 20450202 DOI: 10.1021/jp101745t  0.72
2010 Barbatti M, Aquino AJ, Lischka H. The UV absorption of nucleobases: semi-classical ab initio spectra simulations. Physical Chemistry Chemical Physics : Pccp. 12: 4959-67. PMID 20445902 DOI: 10.1039/b924956g  1
2010 Nachtigallová D, Lischka H, Szymczak JJ, Barbatti M, Hobza P, Gengeliczki Z, Pino G, Callahan MP, de Vries MS. The effect of C5 substitution on the photochemistry of uracil. Physical Chemistry Chemical Physics : Pccp. 12: 4924-33. PMID 20445900 DOI: 10.1039/b925803p  0.72
2010 Gengeliczki Z, Callahan MP, Svadlenak N, Pongor CI, Sztáray B, Meerts L, Nachtigallová D, Hobza P, Barbatti M, Lischka H, de Vries MS. Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine. Physical Chemistry Chemical Physics : Pccp. 12: 5375-88. PMID 20379571 DOI: 10.1039/b917852j  0.72
2010 Pasali? H, Aquino AJ, Tunega D, Haberhauer G, Gerzabek MH, Georg HC, Moraes TF, Coutinho K, Canuto S, Lischka H. Thermodynamic stability of hydrogen-bonded systems in polar and nonpolar environments. Journal of Computational Chemistry. 31: 2046-55. PMID 20127744 DOI: 10.1002/jcc.21491  0.72
2010 Georgieva I, Aquino AJ, Trendafilova N, Santos PS, Lischka H. Solvatochromic and ionochromic effects of Iron(II)bis(1,10-phenanthroline)dicyano: a theoretical study. Inorganic Chemistry. 49: 1634-46. PMID 20055424 DOI: 10.1021/ic9020299  0.72
2009 West AC, Kretchmer JS, Sellner B, Park K, Hase WL, Lischka H, Windus TL. O((3)P) + C(2)H(4) potential energy surface: study at the multireference level. The Journal of Physical Chemistry. A. 113: 12663-74. PMID 19824670 DOI: 10.1021/jp905070z  0.72
2009 Szymczak JJ, Barbatti M, Soo Hoo JT, Adkins JA, Windus TL, Nachtigallová D, Lischka H. Photodynamics simulations of thymine: relaxation into the first excited singlet state. The Journal of Physical Chemistry. A. 113: 12686-93. PMID 19691341 DOI: 10.1021/jp905085x  0.72
2009 Szymczak JJ, Barbatti M, Lischka H. Is the photoinduced isomerization in retinal protonated Schiff bases a single- or double-torsional process? The Journal of Physical Chemistry. A. 113: 11907-18. PMID 19653674 DOI: 10.1021/jp903329j  1
2009 Sellner B, Barbatti M, Lischka H. Dynamics starting at a conical intersection: application to the photochemistry of pyrrole. The Journal of Chemical Physics. 131: 024312. PMID 19603996 DOI: 10.1063/1.3175799  0.72
2009 Plasser F, Barbatti M, Aquino AJ, Lischka H. Excited-state diproton transfer in [2,2'-bipyridyl]-3,3'-diol: the mechanism is sequential, not concerted. The Journal of Physical Chemistry. A. 113: 8490-9. PMID 19572684 DOI: 10.1021/jp9032172  1
2009 Eckert-Maksić M, Lischka H, Maksić ZB, Vazdar M. The isomerization barrier in cyanocyclobutadienes: an ab initio multireference average quadratic coupled cluster study. The Journal of Physical Chemistry. A. 113: 8351-8. PMID 19569708 DOI: 10.1021/jp9015273  0.44
2009 Barbatti M, Aquino AJ, Lischka H, Schriever C, Lochbrunner S, Riedle E. Ultrafast internal conversion pathway and mechanism in 2-(2'-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems. Physical Chemistry Chemical Physics : Pccp. 11: 1406-15. PMID 19224042 DOI: 10.1039/b814255f  1
2009 Barbatti M, Lischka H, Salzmann S, Marian CM. UV excitation and radiationless deactivation of imidazole. The Journal of Chemical Physics. 130: 034305. PMID 19173519 DOI: 10.1063/1.3056197  1
2008 Szymczak JJ, Barbatti M, Lischka H. Mechanism of Ultrafast Photodecay in Restricted Motions in Protonated Schiff Bases: The Pentadieniminium Cation. Journal of Chemical Theory and Computation. 4: 1189-99. PMID 26631695 DOI: 10.1021/ct800148n  1
2008 Lukes V, Solc R, Barbatti M, Elstner M, Lischka H, Kauffmann HF. Torsional potentials and full-dimensional simulation of electronic absorption and fluorescence spectra of para-phenylene oligomers using the semiempirical self-consistent charge density-functional tight binding approach. The Journal of Chemical Physics. 129: 164905. PMID 19045312 DOI: 10.1063/1.2998523  1
2008 Barbatti M, Lischka H. Nonadiabatic deactivation of 9H-adenine: a comprehensive picture based on mixed quantum-classical dynamics. Journal of the American Chemical Society. 130: 6831-9. PMID 18444646 DOI: 10.1021/ja800589p  1
2008 Barbatti M, Ruckenbauer M, Szymczak JJ, Aquino AJ, Lischka H. Nonadiabatic excited-state dynamics of polar pi-systems and related model compounds of biological relevance. Physical Chemistry Chemical Physics : Pccp. 10: 482-94. PMID 18183311 DOI: 10.1039/b709315m  1
2008 Shepard R, Kedziora GS, Lischka H, Shavitt I, Müller T, Szalay PG, Kállay M, Seth M. The accuracy of molecular bond lengths computed by multireference electronic structure methods Chemical Physics. 349: 37-57. DOI: 10.1016/j.chemphys.2008.03.009  0.72
2008 Barbatti M, Belz S, Leibscher M, Lischka H, Manz J. Sensitivity of femtosecond quantum dynamics and control with respect to non-adiabatic couplings: Model simulations for the cis-trans isomerization of the dideuterated methaniminium cation Chemical Physics. 350: 145-153. DOI: 10.1016/j.chemphys.2008.01.053  0.72
2007 Antol I, Eckert-Maksić M, Barbatti M, Lischka H. Simulation of the photodeactivation of formamide in the nO-pi* and pi-pi* states: an ab initio on-the-fly surface-hopping dynamics study. The Journal of Chemical Physics. 127: 234303. PMID 18154378 DOI: 10.1063/1.2804862  1
2007 Georgieva I, Trendafilova N, Aquino AJ, Lischka H. Theoretical study of metal-ligand interaction in Sm(III), Eu(III), and Tb(III) complexes of coumarin-3-carboxylic acid in the gas phase and solution. Inorganic Chemistry. 46: 10926-36. PMID 17990875 DOI: 10.1021/ic7016616  0.68
2007 Lukes V, Aquino AJ, Lischka H, Kauffmann HF. Dependence of optical properties of oligo-para-phenylenes on torsional modes and chain length. The Journal of Physical Chemistry. B. 111: 7954-62. PMID 17592865 DOI: 10.1021/jp068496f  0.68
2007 Cernusák I, Dallos M, Lischka H, Müller T, Uhlár M. On the ground and some low-lying excited states of ScB: a multiconfigurational study. The Journal of Chemical Physics. 126: 214311. PMID 17567200 DOI: 10.1063/1.2741522  0.68
2007 Barbatti M, Lischka H. Can the nonadiabatic photodynamics of aminopyrimidine be a model for the ultrafast deactivation of adenine? The Journal of Physical Chemistry. A. 111: 2852-8. PMID 17388405 DOI: 10.1021/jp070089w  1
2007 Chidthong R, Hannongbua S, Aquino AJ, Wolschann P, Lischka H. Excited state properties, fluorescence energies, and lifetime of a poly(fluorene-pyridine) copolymer, based on TD-DFT investigation. Journal of Computational Chemistry. 28: 1735-42. PMID 17340608 DOI: 10.1002/jcc.20685  0.68
2007 Schreiber M, Barbatti M, Zilberg S, Lischka H, Gonzalez L. An ab initio study of the excited States, isomerization energy profiles and conical intersections of a chiral cyclohexylidene derivative. The Journal of Physical Chemistry. A. 111: 238-43. PMID 17214459 DOI: 10.1021/jp066090x  1
2007 Georgieva I, Trendafilova N, Aquino AJ, Lischka H. Excited-state proton transfer in 7-hydroxy-4-methylcoumarin along a hydrogen-bonded water wire. The Journal of Physical Chemistry. A. 111: 127-35. PMID 17201395 DOI: 10.1021/jp0662202  0.68
2007 Barbatti M, Ruckenbauer M, Lischka H. The photodynamics of ethylene: a surface-hopping study on structural aspects. The Journal of Chemical Physics. 122: 174307. PMID 15910032 DOI: 10.1063/1.1888573  0.52
2007 Tunega D, Goodman BA, Haberhauer G, Reichenauer TG, Gerzabek MH, Lischka H. Ab initio calculations of relative stabilities of different structural arrangements in dioctahedral phyllosilicates Clays and Clay Minerals. 55: 220-232. DOI: 10.1346/CCMN.2007.0550211  0.72
2006 Barbatti M, Vazdar M, Aquino AJ, Eckert-Maksić M, Lischka H. The nonadiabatic deactivation paths of pyrrole. The Journal of Chemical Physics. 125: 164323. PMID 17092089 DOI: 10.1063/1.2363376  1
2006 Eckert-Maksić M, Vazdar M, Barbatti M, Lischka H, Maksić ZB. Automerization reaction of cyclobutadiene and its barrier height: an ab initio benchmark multireference average-quadratic coupled cluster study. The Journal of Chemical Physics. 125: 64310. PMID 16942289 DOI: 10.1063/1.2222366  1
2006 Aquino AJ, Barbatti M, Lischka H. Excited-state properties and environmental effects for protonated schiff bases: a theoretical study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 2089-96. PMID 16941558 DOI: 10.1002/cphc.200600199  1
2006 Mitrić R, Bonacić-Koutecký V, Pittner J, Lischka H. Ab initio nonadiabatic dynamics study of ultrafast radiationless decay over conical intersections illustrated on the Na3F cluster. The Journal of Chemical Physics. 125: 24303. PMID 16848580 DOI: 10.1063/1.2209233  0.72
2005 Barbatti M, Aquino AJ, Lischka H. A multireference configuration interaction investigation of the excited-state energy surfaces of fluoroethylene (C2H3F). The Journal of Physical Chemistry. A. 109: 5168-75. PMID 16833872 DOI: 10.1021/jp050834+  1
2005 Aquino AJ, Lischka H, Hättig C. Excited-state intramolecular proton transfer: a survey of TDDFT and RI-CC2 excited-state potential energy surfaces. The Journal of Physical Chemistry. A. 109: 3201-8. PMID 16833649 DOI: 10.1021/jp050288k  0.68
2005 Lukeš V, Aquino A, Lischka H. Theoretical study of vibrational and optical spectra of methylene-bridged oligofluorenes Journal of Physical Chemistry A. 109: 10232-10238. PMID 16833316 DOI: 10.1021/jp054248s  0.72
2005 Schubert B, Köppel H, Lischka H. A wave-packet simulation of the low-lying singlet electronic transitions of acetylene. The Journal of Chemical Physics. 122: 184312. PMID 15918709 DOI: 10.1063/1.1890865  0.32
2005 Georgieva I, Trendafilova N, Aquino A, Lischka H. Excited state properties of 7-Hydroxy-4-methylcoumarin in the gas phase and in solution. A theoretical study Journal of Physical Chemistry A. 109: 11860-11869. DOI: 10.1021/jp0524025  0.72
2004 Antol I, Eckert-Maksić M, Lischka H, Maksić ZB. On the bond-stretch isomerism in the benzo[1,2:4,5]dicyclobutadiene system--an ab initio MR-AQCC study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 975-81. PMID 15298383 DOI: 10.1002/cphc.200301016  0.44
2004 Dallos M, Lischka H, Shepard R, Yarkony DR, Szalay PG. Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. II. Minima on the crossing seam: formaldehyde and the photodimerization of ethylene. The Journal of Chemical Physics. 120: 7330-9. PMID 15267643 DOI: 10.1063/1.1668631  0.72
2004 Lischka H, Dallos M, Szalay PG, Yarkony DR, Shepard R. Analytic evaluation of nonadiabatic coupling terms at the MR-CI level. I. Formalism. The Journal of Chemical Physics. 120: 7322-9. PMID 15267642 DOI: 10.1063/1.1668615  0.72
2003 Aquino AJ, Tunega D, Haberhauer G, Gerzabek MH, Lischka H. Adsorption of organic substances on broken clay surfaces: a quantum chemical study. Journal of Computational Chemistry. 24: 1853-63. PMID 14515368 DOI: 10.1002/jcc.10342  0.68
2001 Lischka H, Shepard R, Pitzer RM, Shavitt I, Dallos M, Müller T, Szalay PG, Seth M, Kedziora GS, Yabushita S, Zhang Z. High-level multireference methods in the quantum-chemistry program system COLUMBUS: Analytic MR-CISD and MR-AQCC gradients and MR-AQCC-LRT for excited states, GUGA spin-orbit CI and parallel CI density Physical Chemistry Chemical Physics. 3: 664-673. DOI: 10.1039/b008063m  0.72
1994 Gomez PC, Bunker PR, Karpfen A, Lischka H. An Ab Initio Calculation of the Low-Frequency Vibrational Energies of the HCl Dimer Journal of Molecular Spectroscopy. 166: 441-448. DOI: 10.1006/jmsp.1994.1207  0.72
1989 Bunker PR, Jensen P, Karpfen A, Lischka H. A theoretical calculation of the rotation-vibration energies for lithium hydroxide, LiOH Journal of Molecular Spectroscopy. 135: 89-104. DOI: 10.1016/0022-2852(89)90357-3  0.72
1989 Bunker PR, Carrington T, Gomez PC, Marshall MD, Kofranek M, Lischka H, Karpfen A. An ab initio semirigid bender calculation of the rotation and trans-tunneling spectra of (HF)2 and (DF)2 The Journal of Chemical Physics. 91: 5154-5159.  0.72
1981 Lischka H, Shepard R, Brown FB, Shavitt I. New implementation of the graphical unitary group approach for multireference direct configuration interaction calculations International Journal of Quantum Chemistry. 20: 91-100. DOI: 10.1002/qua.560200810  0.72
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