Mario Barbatti - Publications

Affiliations: 
2010-2015 Max Planck Institute for Coal Research, Mülheim an der Ruhr, Nordrhein-Westfalen, Germany 
 2015- AIx-Marseille Universités, Marseille, Provence-Alpes-Côte d'Azur, France 

159 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
2024 Liu S, Lee Y, Chen L, Deng J, Ma T, Barbatti M, Bai S. Unexpected longer T lifetime of 6-sulfur guanine than 6-selenium guanine: the solvent effect of hydrogen bonds to brake the triplet decay. Physical Chemistry Chemical Physics : Pccp. PMID 38669188 DOI: 10.1039/d4cp00875h  0.352
2024 Mukherjee S, Mattos RS, Toldo JM, Lischka H, Barbatti M. Prediction Challenge: Simulating Rydberg photoexcited cyclobutanone with surface hopping dynamics based on different electronic structure methods. The Journal of Chemical Physics. 160. PMID 38624122 DOI: 10.1063/5.0203636  0.576
2023 Cabral Tenorio BN, Pedersen J, Barbatti M, Decleva P, Coriani S. Auger-Meitner and X-ray Absorption Spectra of Ethylene Cation: Insight into Conical Intersection Dynamics. The Journal of Physical Chemistry. A. PMID 38134450 DOI: 10.1021/acs.jpca.3c06386  0.34
2023 Dalton J, Toldo JM, Allais F, Barbatti M, Stavros VG. Understanding the Impact of Symmetrical Substitution on the Photodynamics of Sinapate Esters Using Gas-Phase Ultrafast Spectroscopy. The Journal of Physical Chemistry Letters. 8771-8779. PMID 37738948 DOI: 10.1021/acs.jpclett.3c02134  0.325
2023 do Casal MT, Toldo JM, Barbatti M, Plasser F. Classification of doubly excited molecular electronic states. Chemical Science. 14: 4012-4026. PMID 37063798 DOI: 10.1039/d2sc06990c  0.357
2022 T do Casal M, Toldo JM, Pinheiro M, Barbatti M. Fewest switches surface hopping with Baeck-An couplings. Open Research Europe. 1: 49. PMID 37645211 DOI: 10.12688/openreseurope.13624.2  0.31
2022 Abiola TT, Toldo JM, do Casal MT, Flourat AL, Rioux B, Woolley JM, Murdock D, Allais F, Barbatti M, Stavros VG. Direct structural observation of ultrafast photoisomerization dynamics in sinapate esters. Communications Chemistry. 5: 141. PMID 36697608 DOI: 10.1038/s42004-022-00757-6  0.397
2022 Braun G, Borges I, Aquino AJA, Lischka H, Plasser F, do Monte SA, Ventura E, Mukherjee S, Barbatti M. Non-Kasha fluorescence of pyrene emerges from a dynamic equilibrium between excited states. The Journal of Chemical Physics. 157: 154305. PMID 36272808 DOI: 10.1063/5.0113908  0.623
2022 Barbatti M, Bondanza M, Crespo-Otero R, Demoulin B, Dral PO, Granucci G, Kossoski F, Lischka H, Mennucci B, Mukherjee S, Pederzoli M, Persico M, Pinheiro M, Pittner J, Plasser F, et al. Newton-X Platform: New Software Developments for Surface Hopping and Nuclear Ensembles. Journal of Chemical Theory and Computation. PMID 36194696 DOI: 10.1021/acs.jctc.2c00804  0.515
2022 do Casal MT, Toldo JM, Plasser F, Barbatti M. Using diketopyrrolopyrroles to stabilize double excitation and control internal conversion. Physical Chemistry Chemical Physics : Pccp. PMID 36164816 DOI: 10.1039/d2cp03533b  0.355
2022 Polak DW, do Casal MT, Toldo JM, Hu X, Amoruso G, Pomeranc O, Heeney M, Barbatti M, Ashfold MNR, Oliver TAA. Probing the electronic structure and photophysics of thiophene-diketopyrrolopyrrole derivatives in solution. Physical Chemistry Chemical Physics : Pccp. PMID 35993400 DOI: 10.1039/d2cp03238d  0.365
2022 Mansour R, Mukherjee S, Pinheiro M, Noble JA, Jouvet C, Barbatti M. Pre-Dewar structure modulates protonated azaindole photodynamics. Physical Chemistry Chemical Physics : Pccp. PMID 35546500 DOI: 10.1039/d2cp01056a  0.446
2022 Martins JB, de Moura CEV, Goldsztejn G, Travnikova O, Guillemin R, Ismail I, Journel L, Koulentianos D, Barbatti M, Lago AF, Céolin D, Rocco MLM, Püttner R, Piancastelli MN, Simon M, et al. Electron delocalisation in conjugated sulfur heterocycles probed by resonant Auger spectroscopy. Physical Chemistry Chemical Physics : Pccp. 24: 8477-8487. PMID 35404373 DOI: 10.1039/d1cp05910f  0.316
2021 Abiola TT, Rioux B, Toldo JM, Alarcan J, Woolley JM, Turner MAP, Coxon DJL, Telles do Casal M, Peyrot C, Mention MM, Buma WJ, Ashfold MNR, Braeuning A, Barbatti M, Stavros VG, et al. Towards developing novel and sustainable molecular light-to-heat converters. Chemical Science. 12: 15239-15252. PMID 34976344 DOI: 10.1039/d1sc05077j  0.344
2021 Toldo JM, do Casal MT, Barbatti M. Mechanistic Aspects of the Photophysics of UVA Filters Based on Meldrum Derivatives. The Journal of Physical Chemistry. A. PMID 34151555 DOI: 10.1021/acs.jpca.1c03315  0.389
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  0.631
2020 Kossoski F, Barbatti M. Nonadiabatic dynamics in multidimensional complex potential energy surfaces. Chemical Science. 11: 9827-9835. PMID 34094243 DOI: 10.1039/d0sc04197a  0.379
2020 Xue BX, Barbatti M, Dral PO. Machine Learning for Absorption Cross Sections. The Journal of Physical Chemistry. A. 124: 7199-7210. PMID 32786977 DOI: 10.1021/Acs.Jpca.0C05310  0.325
2020 Kivala M, Krug M, Wagner M, Schaub TA, Zhang WS, Schüßlbauer CM, Ascherl JDR, Münich PW, Schröder RR, Gröhn F, Dral PO, Barbatti M, Guldi DM. The Impact of Aggregation on the Photophysics of Spiro-bridged Heterotriangulenes. Angewandte Chemie (International Ed. in English). PMID 32472586 DOI: 10.1002/Anie.202003504  0.396
2020 Bai S, Mansour R, Stojanović L, Toldo JM, Barbatti M. On the origin of the shift between vertical excitation and band maximum in molecular photoabsorption. Journal of Molecular Modeling. 26: 107. PMID 32318882 DOI: 10.1007/s00894-020-04355-y  0.301
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  0.6
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  0.639
2020 Kossoski F, Barbatti M. Nonadiabatic dynamics in multidimensional complex potential energy surfaces Chemical Science. 11: 9827-9835. DOI: 10.1039/D0Sc04197A  0.35
2019 Kossoski F, Varella MTDN, Barbatti M. On-the-fly dynamics simulations of transient anions. The Journal of Chemical Physics. 151: 224104. PMID 31837663 DOI: 10.1063/1.5130547  0.403
2019 Zhang TS, Li ZW, Fang Q, Barbatti M, Fang WH, Cui G. Stereoselective Excited-State Isomerization and Decay Paths in cis-Cyclobiazobenzene. The Journal of Physical Chemistry. A. PMID 31246461 DOI: 10.1021/Acs.Jpca.9B04372  0.532
2019 Polyak I, Hutton L, Crespo-Otero R, Barbatti M, Knowles PJ. Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface Hopping. Journal of Chemical Theory and Computation. PMID 31244132 DOI: 10.1021/Acs.Jctc.9B00396  0.492
2019 Liu R, Gao X, Barbatti M, Jiang J, Zhang G. Promoting Intersystem Crossing of Fluorescent Molecule via Single Functional Group Modification. The Journal of Physical Chemistry Letters. PMID 30836747 DOI: 10.1021/Acs.Jpclett.9B00286  0.38
2019 Pereira Rodrigues G, Lopes de Lima TM, de Andrade RB, Ventura E, do Monte SA, Barbatti M. Photoinduced Formation of H-Bonded Ion Pair in HCFC-133a. The Journal of Physical Chemistry. A. PMID 30786711 DOI: 10.1021/Acs.Jpca.8B12482  0.408
2019 Bai S, Barbatti M. Mechanism of Spin-Exchange Internal Conversion: Practical Proxies for Diabatic and Nonadiabatic Couplings. Journal of Chemical Theory and Computation. 15: 1503-1513. PMID 30735372 DOI: 10.1021/Acs.Jctc.8B00923  0.358
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  0.648
2018 Dral PO, Barbatti M, Thiel W. Nonadiabatic Excited-State Dynamics with Machine Learning. The Journal of Physical Chemistry Letters. 5660-5663. PMID 30200766 DOI: 10.1021/Acs.Jpclett.8B02469  0.451
2018 de Medeiros VC, de Andrade RB, Pereira Rodrigues G, Bauerfeldt GF, Ventura E, Barbatti M, do Monte SA. Photochemistry of CFCl: Quenching of Charged Fragments is Caused by Nonadiabatic Effects. Journal of Chemical Theory and Computation. PMID 30080978 DOI: 10.1021/Acs.Jctc.8B00457  0.508
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  0.625
2018 Bai S, Barbatti M. Mechanism of enhanced triplet decay of thionucleobase by glycosylation and rate-modulating strategies. Physical Chemistry Chemical Physics : Pccp. PMID 29873362 DOI: 10.1039/C8Cp02306A  0.436
2018 Crespo-Otero R, Barbatti M. Recent Advances and Perspectives on Nonadiabatic Mixed Quantum-Classical Dynamics. Chemical Reviews. 118: 7026-7068. PMID 29767966 DOI: 10.1021/Acs.Chemrev.7B00577  0.387
2018 Rocco MLM, Häming M, de Moura CEV, Barbatti M, Rocha AB, Schöll A, Umbach E. High-Resolution Near-Edge X-ray Absorption Fine Structure Study of Condensed Polyacenes The Journal of Physical Chemistry C. 122: 28692-28701. DOI: 10.1021/Acs.Jpcc.8B08945  0.374
2018 Tuna D, Spörkel L, Barbatti M, Thiel W. Nonadiabatic dynamics simulations of photoexcited urocanic acid Chemical Physics. 515: 521-534. DOI: 10.1016/J.Chemphys.2018.09.036  0.537
2018 Mohamadzade A, Bai S, Barbatti M, Ullrich S. Intersystem crossing dynamics in singly substituted thiouracil studied by time-resolved photoelectron spectroscopy: Micro-environmental effects due to sulfur position Chemical Physics. 515: 572-579. DOI: 10.1016/J.Chemphys.2018.08.011  0.488
2018 Lischka H, Barbatti M, Siddique F, Das A, Aquino AJ. The effect of hydrogen bonding on the nonadiabatic dynamics of a thymine-water cluster Chemical Physics. 515: 472-479. DOI: 10.1016/J.Chemphys.2018.07.050  0.609
2017 Stojanovic L, Aziz SG, Hilal RH, Plasser F, Niehaus TA, Barbatti M. Nonadiabatic dynamics of cycloparaphenylenes with TD-DFTB surface hopping. Journal of Chemical Theory and Computation. PMID 29140693 DOI: 10.1021/Acs.Jctc.7B01000  0.517
2017 Bai S, Barbatti M. Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization. The Journal of Physical Chemistry Letters. PMID 29058918 DOI: 10.1021/Acs.Jpclett.7B02574  0.316
2017 Climent C, Barbatti M, Wolf MO, Bardeen CJ, Casanova D. The photophysics of naphthalene dimers controlled by sulfur bridge oxidation. Chemical Science. 8: 4941-4950. PMID 28959417 DOI: 10.1039/C7Sc01285C  0.41
2017 Bai S, Barbatti M. Divide to Conquer: A Kinetic Model for Singlet Oxygen Photosensitization. Journal of Chemical Theory and Computation. PMID 28953379 DOI: 10.1021/Acs.Jctc.7B00619  0.362
2017 Fazzi D, Barbatti M, Thiel W. Hot and Cold Charge Transfer Mechanisms in Organic Photovoltaics: Insights Into the Excited States of Donor/Acceptor Interfaces. The Journal of Physical Chemistry Letters. PMID 28903560 DOI: 10.1021/Acs.Jpclett.7B02144  0.45
2017 Toldo JM, Barbatti M, Gonçalves PFB. A three-state model for the photo-Fries rearrangement. Physical Chemistry Chemical Physics : Pccp. 19: 19103-19108. PMID 28702556 DOI: 10.1039/C7Cp03777E  0.488
2017 Bai S, Barbatti M. On the decay of the triplet state of thionucleobases. Physical Chemistry Chemical Physics : Pccp. PMID 28474025 DOI: 10.1039/C7Cp02050C  0.441
2017 Jankowska J, Barbatti M, Sadlej J, Sobolewski AL. Tailoring the Schiff base photoswitching - a non-adiabatic molecular dynamics study of substituent effect on excited state proton transfer. Physical Chemistry Chemical Physics : Pccp. 19: 5318-5325. PMID 28155934 DOI: 10.1039/C6Cp08545H  0.548
2016 Gao X, Bai S, Fazzi D, Niehaus T, Barbatti M, Thiel W. Evaluation of spin-orbit couplings with linear-response TDDFT, TDA, and TD-DFTB. Journal of Chemical Theory and Computation. PMID 27959528 DOI: 10.1021/Acs.Jctc.6B00915  0.334
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  0.68
2016 Stojanović L, Alyoubi AO, Aziz SG, Hilal RH, Barbatti M. UV excitations of halons. The Journal of Chemical Physics. 145: 184306. PMID 27846696 DOI: 10.1063/1.4967170  0.547
2016 Arbelo-González W, Crespo-Otero R, Barbatti M. Steady and Time-Resolved Photoelectron Spectra Based on Nuclear Ensembles. Journal of Chemical Theory and Computation. 12: 5037-5049. PMID 27588827 DOI: 10.1021/Acs.Jctc.6B00704  0.477
2016 Antol I, Glasovac Z, Margetić D, Crespo-Otero R, Barbatti M. Insights on the Auxochromic Properties of the Guanidinium Group. The Journal of Physical Chemistry. A. 120: 7088-100. PMID 27556411 DOI: 10.1021/Acs.Jpca.6B05180  0.412
2016 Bai S, Barbatti M. Why Replacing Different Oxygen of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing? The Journal of Physical Chemistry. A. PMID 27454198 DOI: 10.1021/Acs.Jpca.6B05110  0.401
2016 Fazzi D, Barbatti M, Thiel W. Unveiling the role of hot charge-transfer states in molecular aggregates via nonadiabatic dynamics. Journal of the American Chemical Society. PMID 26967020 DOI: 10.1021/Jacs.5B13210  0.478
2016 de Medeiros VC, de Andrade RB, Leitão EF, Ventura E, Bauerfeldt GF, Barbatti M, do Monte SA. Photochemistry of CH3Cl: Dissociation and CH···Cl Hydrogen Bond Formation. Journal of the American Chemical Society. 138: 272-80. PMID 26653216 DOI: 10.1021/Jacs.5B10573  0.323
2016 Rodrigues GP, Ventura E, Andrade do Monte S, Barbatti M. UV-photoexcitation and ultrafast dynamics of HCFC-132b (CF2 ClCH2 Cl). Journal of Computational Chemistry. 37: 675-83. PMID 26606893 DOI: 10.1002/Jcc.24260  0.548
2016 Barbatti M, Crespo-Otero R. Surface Hopping Dynamics with DFT Excited States. Topics in Current Chemistry. 368: 415-44. PMID 25707617 DOI: 10.1007/128_2014_605  0.484
2015 Crespo-Otero R, Kungwan N, Barbatti M. Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer. Chemical Science. 6: 5762-5767. PMID 29861905 DOI: 10.1039/C5Sc01902H  0.521
2015 Mancini DT, Sen K, Barbatti M, Thiel W, Ramalho TC. Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 26333875 DOI: 10.1002/Cphc.201500744  0.389
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  0.562
2015 Fazzi D, Barbatti M, Thiel W. Modeling ultrafast exciton deactivation in oligothiophenes via nonadiabatic dynamics. Physical Chemistry Chemical Physics : Pccp. 17: 7787-99. PMID 25714233 DOI: 10.1039/C5Cp00019J  0.544
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  0.613
2015 Crespo-Otero R, Kungwan N, Barbatti M. Stepwise double excited-state proton transfer is not possible in 7-azaindole dimer Chemical Science. 6: 5762-5767. DOI: 10.1039/c5sc01902h  0.429
2015 Stojanović L, Rodrigues GP, Aziz SG, Hilal RH, Barbatti M. Photochemistry of methyl hypobromite (CH3OBr): excited states and photoabsorption spectrum Rsc Advances. 5: 97003-97015. DOI: 10.1039/C5Ra18578E  0.371
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  0.564
2015 Barbatti M, Sen K. Effects of different initial condition samplings on photodynamics and spectrum of pyrrole International Journal of Quantum Chemistry. DOI: 10.1002/Qua.25049  0.494
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  0.671
2014 Pereira Rodrigues G, Ventura E, do Monte SA, Barbatti M. Photochemical deactivation process of HCFC-133a (C2H2F3Cl): a nonadiabatic dynamics study. The Journal of Physical Chemistry. A. 118: 12041-9. PMID 25310281 DOI: 10.1021/Jp507681G  0.499
2014 Antol I, Glasovac Z, Crespo-Otero R, Barbatti M. Guanidine and guanidinium cation in the excited state--theoretical investigation. The Journal of Chemical Physics. 141: 074307. PMID 25149786 DOI: 10.1063/1.4892569  0.538
2014 Crespo-Otero R, Mardykov A, Sanchez-Garcia E, Sander W, Barbatti M. Photo-stability of peptide-bond aggregates: N-methylformamide dimers. Physical Chemistry Chemical Physics : Pccp. 16: 18877-87. PMID 25081138 DOI: 10.1039/C4Cp02518K  0.383
2014 Barbatti M. Computational reference data for the photochemistry of cyclobutane pyrimidine dimers. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 3342-54. PMID 25044616 DOI: 10.1002/Cphc.201402302  0.428
2014 Barbatti M. Photorelaxation induced by water-chromophore electron transfer. Journal of the American Chemical Society. 136: 10246-9. PMID 25010652 DOI: 10.1021/Ja505387C  0.419
2014 Luzio A, Fazzi D, Nübling F, Matsidik R, Straub A, Komber H, Giussani E, Watkins SE, Barbatti M, Thiel W, Gann E, Thomsen L, McNeill CR, Caironi M, Sommer M. Structure-function relationships of high-electron mobility naphthalene diimide copolymers prepared via direct arylation Chemistry of Materials. 26: 6233-6240. DOI: 10.1021/Cm503033J  0.338
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  0.59
2014 Sen K, Crespo-Otero R, Thiel W, Barbatti M. Electronic structure of fullerene-squaraine complexes for photovoltaic devices Computational and Theoretical Chemistry. 1040: 237-242. DOI: 10.1016/J.Comptc.2014.02.024  0.463
2014 Kungwan N, Kerdpol K, Daengngern R, Hannongbua S, Barbatti M. Effects of the second hydration shell on excited-state multiple proton transfer: Dynamics simulations of 7-azaindole: (h2o)1-5 clusters in the gas phase Theoretical Chemistry Accounts. 133: 1-11. DOI: 10.1007/S00214-014-1480-Y  0.473
2013 Sen K, Crespo-Otero R, Weingart O, Thiel W, Barbatti M. Interfacial States in Donor-Acceptor Organic Heterojunctions: Computational Insights into Thiophene-Oligomer/Fullerene Junctions. Journal of Chemical Theory and Computation. 9: 533-42. PMID 26589052 DOI: 10.1021/Ct300844Y  0.475
2013 Asturiol D, Barbatti M. Electronic states of porphycene-O2 complex and photoinduced singlet O2 production. The Journal of Chemical Physics. 139: 074307. PMID 23968092 DOI: 10.1063/1.4818490  0.371
2013 Boulanger E, Anoop A, Nachtigallova D, Thiel W, Barbatti M. Photochemical steps in the prebiotic synthesis of purine precursors from HCN. Angewandte Chemie (International Ed. in English). 52: 8000-3. PMID 23784979 DOI: 10.1002/Anie.201303246  0.332
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  0.614
2013 Crespo-Otero R, Mardyukov A, Sanchez-Garcia E, Barbatti M, Sander W. Photochemistry of N-methylformamide: matrix isolation and nonadiabatic dynamics. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 14: 827-36. PMID 23033207 DOI: 10.1002/Cphc.201200573  0.357
2013 Sellner B, Barbatti M, Müller T, Domcke W, Lischka H. Ultrafast non-adiabatic dynamics of ethylene including Rydberg states Molecular Physics. 111: 2439-2450. DOI: 10.1080/00268976.2013.813590  0.665
2013 Daengngern R, Kerdpol K, Kungwan N, Hannongbua S, Barbatti M. Dynamics simulations of excited-state triple proton transfer in7-azaindole complexes with water, water-methanol and methanol Journal of Photochemistry and Photobiology a: Chemistry. 266: 28-36. DOI: 10.1016/J.Jphotochem.2013.05.012  0.464
2013 Kungwan N, Daengngern R, Piansawan T, Hannongbua S, Barbatti M. Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol Theoretical Chemistry Accounts. 132: 1-10. DOI: 10.1007/S00214-013-1397-X  0.526
2013 Barbatti M, Ruckenbauer M, Plasser F, Pittner J, Granucci G, Persico M, Lischka H. Newton-X: a surface-hopping program for nonadiabatic molecular dynamics Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 26-33. DOI: 10.1002/Wcms.1158  0.603
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  0.657
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  0.623
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  0.602
2012 Lan Z, Nonell S, Barbatti M. Theoretical characterization of absorption and emission spectra of an asymmetric porphycene. The Journal of Physical Chemistry. A. 116: 3366-76. PMID 22394391 DOI: 10.1021/Jp300888A  0.363
2012 Pederzoli M, Pittner J, Barbatti M, Lischka H. Cis-trans photoisomerization of azobenzene upon excitation to the S1 state: An ab initio molecular dynamics and QM/MM study Proceedings of Spie. 8463: 846318. DOI: 10.1117/12.930478  0.647
2012 Plasser F, Barbatti M, Aquino AJA, Lischka H. Electronically excited states and photodynamics: a continuing challenge Theoretical Chemistry Accounts. 131. DOI: 10.1007/S00214-011-1073-Y  0.587
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  0.663
2011 Crespo-Otero R, Barbatti M, Yu H, Evans NL, Ullrich S. Ultrafast dynamics of UV-excited imidazole. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 12: 3365-75. PMID 21905196 DOI: 10.1002/Cphc.201100453  0.526
2011 Barbatti M, Ullrich S. Ionization potentials of adenine along the internal conversion pathways. Physical Chemistry Chemical Physics : Pccp. 13: 15492-500. PMID 21804965 DOI: 10.1039/C1Cp21350D  0.389
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  0.605
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  0.642
2011 Crespo-Otero R, Barbatti M. Cr(CO)6 photochemistry: semi-classical study of UV absorption spectral intensities and dynamics of photodissociation. The Journal of Chemical Physics. 134: 164305. PMID 21528958 DOI: 10.1063/1.3582914  0.449
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  0.652
2011 Barbatti M. The role of tautomers in the UV absorption of urocanic acid. Physical Chemistry Chemical Physics : Pccp. 13: 4686-92. PMID 21279239 DOI: 10.1039/C0Cp02142C  0.379
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  0.667
2011 Szalay PG, Aquino AJ, Barbatti M, Lischka H. Theoretical study of the excitation spectrum of azomethane Chemical Physics. 380: 9-16. DOI: 10.1016/J.Chemphys.2010.08.013  0.598
2011 Barbatti M. Nonadiabatic dynamics with trajectory surface hopping method Wiley Interdisciplinary Reviews: Computational Molecular Science. 1: 620-633. DOI: 10.1002/Wcms.64  0.388
2011 Borges I, Barbatti M, Aquino AJ, Lischka H. Electronic spectra of nitroethylene International Journal of Quantum Chemistry. 112: 1225-1232. DOI: 10.1002/Qua.23080  0.608
2011 Szymczak JJ, Barbatti M, Lischka H. Influence of the active space on CASSCF nonadiabatic dynamics simulations International Journal of Quantum Chemistry. 111: 3307-3315. DOI: 10.1002/Qua.22978  0.573
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  0.623
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  0.632
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  0.588
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  0.647
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  0.586
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  0.674
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  0.547
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  0.662
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  0.673
2010 LUKEŠ V, ŠOLC R, BARBATTI M, LISCHKA H, KAUFFMANN H. TORSIONAL POTENTIALS AND FULL-DIMENSIONAL SIMULATION OF ELECTRONIC ABSORPTION SPECTRA OF para-PHENYLENEVINYLENE OLIGOMERS USING SEMIEMPIRICAL HAMILTONIANS Journal of Theoretical and Computational Chemistry. 9: 249-263. DOI: 10.1142/S0219633610005645  0.651
2010 Nachtigallová D, Barbatti M, Szymczak JJ, Hobza P, Lischka H. The photodynamics of 2,4-diaminopyrimidine in comparison with 4-aminopyrimidine: The effect of amino-substitution Chemical Physics Letters. 497: 129-134. DOI: 10.1016/J.Cplett.2010.07.098  0.627
2010 Barbatti M, Pittner J, Pederzoli M, Werner U, Mitrić R, Bonačić-Koutecký V, Lischka H. Non-adiabatic dynamics of pyrrole: Dependence of deactivation mechanisms on the excitation energy Chemical Physics. 375: 26-34. DOI: 10.1016/J.Chemphys.2010.07.014  0.666
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  0.655
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  0.6
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  0.538
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  0.664
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  0.686
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  0.628
2009 Vazdar M, Eckert-Maksić M, Barbatti M, Lischka H. Excited-state non-adiabatic dynamics simulations of pyrrole Molecular Physics. 107: 845-854. DOI: 10.1080/00268970802665639  0.674
2009 Pittner J, Lischka H, Barbatti M. Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings Chemical Physics. 356: 147-152. DOI: 10.1016/J.Chemphys.2008.10.013  0.536
2009 Borges I, Aquino AJA, Barbatti M, Lischka H. The electronically excited states of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine): Vertical excitations International Journal of Quantum Chemistry. 109: 2348-2355. DOI: 10.1002/Qua.22043  0.656
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  0.556
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  0.652
2008 Zechmann G, Barbatti M. Photophysics and deactivation pathways of thymine. The Journal of Physical Chemistry. A. 112: 8273-9. PMID 18707067 DOI: 10.1021/Jp804309X  0.507
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  0.589
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  0.642
2008 Barbatti M, Köppel H, Shepard R, Szalay PG. Electron correlation and molecular dynamics for excited states and photochemistry Chemical Physics. 349: vii-viii. DOI: 10.1016/J.Chemphys.2008.05.017  0.491
2008 Barbatti M, Aquino AJ, Lischka H. Theoretical investigation of the mode-specific induced non-radiative decay in 2-pyridone Chemical Physics. 349: 278-286. DOI: 10.1016/J.Chemphys.2008.02.007  0.601
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  0.579
2008 Antol I, Vazdar M, Barbatti M, Eckert-Maksić M. The effect of protonation on the photodissociation processes in formamide – An ab initio surface hopping dynamics study Chemical Physics. 349: 308-318. DOI: 10.1016/J.Chemphys.2008.01.026  0.535
2008 Schriever C, Barbatti M, Stock K, Aquino AJ, Tunega D, Lochbrunner S, Riedle E, de Vivie-Riedle R, Lischka H. The interplay of skeletal deformations and ultrafast excited-state intramolecular proton transfer: Experimental and theoretical investigation of 10-hydroxybenzo[h]quinoline Chemical Physics. 347: 446-461. DOI: 10.1016/J.Chemphys.2007.10.021  0.645
2008 Antol I, Barbatti M, Eckert-Maksić M, Lischka H. Quantum chemical calculations of electronically excited states: formamide, its protonated form and alkali cation complexes as case studies Monatshefte FüR Chemie - Chemical Monthly. 139: 319-328. DOI: 10.1007/S00706-007-0803-2  0.676
2008 Zechmann G, Barbatti M. Ab initio study of the photochemistry of aminopyrimidine International Journal of Quantum Chemistry. 108: 1266-1276. DOI: 10.1002/Qua.21612  0.54
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  0.641
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  0.638
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  0.667
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  0.632
2007 Barbatti M, Granucci G, Persico M, Ruckenbauer M, Vazdar M, Eckert-Maksić M, Lischka H. The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems Journal of Photochemistry and Photobiology a: Chemistry. 190: 228-240. DOI: 10.1016/J.Jphotochem.2006.12.008  0.598
2007 Eustatiu IG, Tyliszczak T, Cooper G, Hitchcock A, Turci CC, Rocha AB, Barbatti M, Bielschowsky CE. Experimental and theoretical study of S 2p and C 1s spectroscopy in CS2 Journal of Electron Spectroscopy and Related Phenomena. 155: 158-163. DOI: 10.1016/J.Elspec.2006.12.065  0.477
2007 Turci C, Rocha A, Barbatti M, Bielschowsky C, Eustatiu I, Tyliszczak T, Cooper G, Hitchcock A. Experimental and theoretical study of S 2p and C 1s generalized oscillator strengths in CS2 Journal of Electron Spectroscopy and Related Phenomena. 155: 21-27. DOI: 10.1016/J.Elspec.2006.12.001  0.429
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  0.605
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  0.625
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  0.675
2006 Barbatti M, Paier J, Lischka H. Photochemistry of ethylene: a multireference configuration interaction investigation of the excited-state energy surfaces. The Journal of Chemical Physics. 121: 11614-24. PMID 15634126 DOI: 10.1063/1.1807378  0.666
2006 Barbatti M, Aquino AJA, Lischka H. Ultrafast two-step process in the non-adiabatic relaxation of the CH2 molecule Molecular Physics. 104: 1053-1060. DOI: 10.1080/00268970500417945  0.646
2006 Zechmann G, Barbatti M, Lischka H, Pittner J, Bonačić-Koutecký V. Multiple pathways in the photodynamics of a polar π-bond: A case study of silaethylene Chemical Physics Letters. 418: 377-382. DOI: 10.1016/J.Cplett.2005.11.015  0.613
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+  0.664
2005 Barbatti M, Rocha AB, Bielschowsky CE. Young-type interference pattern in molecular inner-shell excitations by electron impact Physical Review A. 72. DOI: 10.1103/Physreva.72.032711  0.396
2005 Barbatti M, Granucci G, Persico M, Lischka H. Semiempirical molecular dynamics investigation of the excited state lifetime of ethylene Chemical Physics Letters. 401: 276-281. DOI: 10.1016/J.Cplett.2004.11.069  0.693
2004 Barbatti M, Rocha A, Bielschowsky C. Generalized oscillator strength for core excitations of nitrous oxide Chemical Physics. 299: 83-88. DOI: 10.1016/J.Chemphys.2003.11.043  0.361
2003 Barbatti M, Nascimento MAC. Vibrational analysis of small Hn+ hydrogen clusters The Journal of Chemical Physics. 119: 5444-5448. DOI: 10.1063/1.1599350  0.318
2002 Hitchcock A, Johnston S, Tyliszczak T, Turci C, Barbatti M, Rocha A, Bielschowsky C. Generalized oscillator strengths for C 1s excitation of acetylene and ethylene Journal of Electron Spectroscopy and Related Phenomena. 123: 303-314. DOI: 10.1016/S0368-2048(02)00029-4  0.422
2001 Barbatti M, Jalbert G, Nascimento MAC. The structure and the thermochemical properties of the H3+(H2)n clusters (n=8–12) The Journal of Chemical Physics. 114: 7066-7072. DOI: 10.1063/1.1360198  0.31
2000 Barbatti M, Jalbert G, Nascimento MAC. Isomeric structures and energies of Hn+ clusters (n=13, 15, and 17) The Journal of Chemical Physics. 113: 4230-4237. DOI: 10.1063/1.1288381  0.321
1999 Barbatti M, de Assis LPG, Jalbert G, Coelho LFS, Borges I, de Castro Faria NV. Collisional fragmentation of fastHeH+ions: TheHe2++H−channel Physical Review A. 59: 1988-1993. DOI: 10.1103/Physreva.59.1988  0.306
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