Light and Molecules

Mario Barbatti's Research Group

Publications

Papers

  1. L. Stojanović, S. G. Aziz, R. H. Hilal, F. Plasser, T. A. Niehaus, and M. Barbatti, Nonadiabatic dynamics of cycloparaphenylenes with TD-DFTB surface hopping; J. Chem. Theory Comp. doi: 10.1021/acs.jctc.7b01000 (2017). doi: 10.1021/acs.jctc.7b01000

  2. S. Bai and M. Barbatti, Spatial Factors for Triplet Fusion Reaction of Singlet Oxygen Photosensitization; J. Phys. Chem. Lett. 8, 5456 (2017). doi: 10.1021/acs.jpclett.7b02574

  3. S. Bai and M. Barbatti, Divide to Conquer: A Kinetic Model for Singlet Oxygen Photosensitization; J. Chem. Theory Comp. 13, 5528 (2017). doi: 10.1021/acs.jctc.7b00619 (50 free copies

  4. D. Fazzi, M. Barbatti, and W. Thiel, Hot and cold charge transfer mechanisms in organic photovoltaics: insights into the excited states of donor/acceptor interfaces; J. Phys. Chem. Lett. 8, 4727 (2017). doi: 10.1021/acs.jpclett.7b02144 

  5. Josene M. Toldo, Mario Barbatti, and Paulo F. B. Gonçalves, A three-state model for the Photo-Fries rearrangement; Phys. Chem. Chem. Phys. 19, 19103 (2017). doi: 10.1039/C7CP03777E 

  6. C. Climent, M Barbatti, M. O. Wolf, C. J. Bardeen, and D. Casanova, Photophysics of Naphthalene Dimers Controlled by the Sulfur Bridge Oxidation; Chem. Sci. 8, 4941 (2017). doi:10.1039/C7SC01285C 

  7. S. Bai and M. Barbatti, On the Decay of the Triplet State of Thionucleobases; Phys. Chem. Chem. Phys. 19, 12674 (2017). doi:10.1039/C7CP02050C 

  8. J. Jankowska, M. Barbatti, J. Sadlej, and A. L. Sobolewski, Tailoring the Schiff Base Photoswitching – nonadiabatic molecular dynamics study of substituent effect on Excited State Proton Transfer; Phys. Chem. Chem. Phys. 19, 5318 (2017). doi:10.1039/c6cp08545h 

  9. X. Gao, S. Bai, D. Fazzi, T. Niehaus, M. Barbatti, and W. Thiel, Evaluation of spin-orbit couplings with linear-response time-dependent density functional methods; J. Chem. Theory Comp. 13, 515 (2017). doi:10.1021/acs.jctc.6b00915 

  10.  L. Stojanović, S. Bai, J. Nagesh, A. F. Izmaylov, R. Crespo-Otero, H. Lischka, and M. Barbatti, New Insights into the State Trapping of UV-Excited Thymine; Molecules 21, 1603 (2016).  doi:10.3390/molecules21111603 

  11. L. Stojanović, A. Alyoubi, S. Aziz, R. H. Hilal, and M. Barbatti, UV Excitations of Halons; J. Chem. Phys. 145, 184306 (2016). doi:10.1063/1.4967170 

  12. W. Arbelo-González, R. Crespo-Otero, and M. Barbatti, Steady and time-resolved photoelectron spectra based on nuclear ensembles; J. Chem. Theory Comp. 12, 5037 (2016). doi:10.1021/acs.jctc.6b00704 (50 free copies

  13. I. Antol, Z. Glasovac, D. Margetić, R. Crespo-Otero, and M. Barbatti, Insights on the Auxochromic Properties of Guanidinium Group; J. Phys. Chem. A 120, 7088 (2016). doi:10.1021/acs.jpca.6b05180 

  14. S. Bai and M. Barbatti, Why Replacing Different Oxygens of Thymine with Sulfur Causes Distinct Absorption and Intersystem Crossing; J. Phys. Chem. A 120, 6342 (2016). doi:10.1021/acs.jpca.6b05110 

  15. D. Fazzi, M. Barbatti, and W. Thiel, Unveiling the role of hot charge-transfer states in molecular aggregates via nonadiabatic dynamics; J. Am. Chem. Soc. 138, 4502 (2016). doi:10.1021/jacs.5b13210 

  16. V. C. de Medeiros, R. B. de Andrade, E. F. V. Leitão, E. Ventura, G. F. Bauerfeldt, M. Barbatti, and S. A. do Monte, Photochemistry of CH3Cl: Dissociation and CH…Cl hydrogen bond formation; J. Am. Chem. Soc. 138, 272 (2016). doi:10.1021/jacs.5b10573 

  17. G. P. Rodrigues, E. Ventura, S. A. do Monte, and M. Barbatti, UV-Photoexcitation and Ultrafast Dynamics of HCFC-132b (CF2ClCH2Cl); J. Comput. Chem., 37, 675 (2016). doi:10.1002/jcc.24260 

  18. M. Barbatti and K. Sen, Effects of different initial condition samplings on photodynamics and spectrum of pyrrole; Int. J. Quantum Chem. 116, 762 (2016). doi:10.1002/qua.25049 

  19. L. Stojanović, G. Pereira Rodrigues, S. G. Aziz, R. H. Hilal, and M. Barbatti, Photochemistry of methyl hypobromite (CH3OBr): excited states and photoabsorption spectrum; RSC Adv., 5, 97003 (2015). doi:10.1039/C5RA18578E 

  20. D. T. Mancini, K. Sen, M. Barbatti, W. Thiel, and T. C. Ramalho, Excited-State Proton Transfer Can Tune the Color of Protein Fluorescent Markers; ChemPhysChem, 16, 3444 (2015). doi:10.1002/cphc.201500744 

  21. R. Crespo-Otero, N. Kungwan, and M. Barbatti, Stepwise Double Excited-State Proton Transfer Is Not Possible in 7-Azaindole Dimer; Chem. Sci. 6, 5762 (2015). doi:10.1039/C5SC01902H 

  22. M. Barbatti and H. Lischka, Why Water Makes 2-Aminopurine Fluorescent; Phys. Chem. Chem. Phys. 17, 15452 (2015). doi:10.1039/C5CP01151E 

  23. D. Fazzi, M. Barbatti, and W. Thiel, Modeling Ultrafast Exciton Deactivation of Oligothiophenes via Nonadiabatic Dynamics; Phys. Chem. Chem. Phys. 17, 7787 (2015). doi:10.1039/C5CP00019J 

  24. T. M. Cardozo, A. J. A. Aquino, M. Barbatti, I. Borges Jr., and H. Lischka, Absorption and Fluorescence Spectra of Poly-(p-phenylene vinylene) (PPV) oligomers: An Ab Initio Simulation, J. Phys. Chem. A 119, 1787 (2015). doi:10.1021/jp508512s 

  25. G. P. Rodrigues E. Ventura, S. do Monte, and M. Barbatti, Photochemical Deactivation Process of HCFC-133a (C2H2F3Cl): A Nonadiabatic Dynamics Study; J. Phys. Chem. A 118, 12041 (2014). doi:10.1021/jp507681g 

  26. A. Luzio, D. Fazzi, F. Nübling, R. Matsidik, A. Straub, H. Komber, E. Giussani, S. Watkins, M. Barbatti, W. Thiel, E. Gann, L. Thomsen, C. McNeill, M. Caironi, and M. Sommer, Structure-function relationships of high-electron mobility naphthalene diimide copolymers prepared by direct arylation; Chem. Mater. 26, 6233 (2014). doi:10.1021/cm503033j 

  27. M. Barbatti, Photorelaxation induced by water-chromophore electron transfer; J. Am. Chem. Soc. 136, 10246 (2014). doi:10.1021/ja505387c (50 free copies

  28. M. Barbatti, Computational reference data for photochemistry of cyclobutane pyrimidine dimers; ChemPhysChem 15, 3342 (2014). doi:10.1002/cphc.201402302 

  29. I. Antol, Z. Glasovac, R. Crespo-Otero, and M. Barbatti, Guanidine and guanidinium cation in the excited state – theoretical investigation; J. Chem. Phys. 141, 074307 (2014). doi:10.1063/1.4892569 

  30. R. Crespo-Otero, A. Mardykov, E. Sanchez-Garcia, W. Sander, and M. Barbatti, Photo-stability of peptide-bond aggregates: N-methylformamide dimers; Phys. Chem. Chem. Phys. 16, 18877 (2014). doi:10.1039/C4CP02518K 

  31. F. Plasser, R. Crespo-Otero, M. Pederzoli, J. Pittner, H. Lischka, and M. Barbatti, Surface hopping dynamics with correlated single-reference methods: 9H-adenine as a case study; J. Chem. Theory Comp. 10, 1395 (2014). doi:10.1021/ct4011079 

  32. N. Kungwan, K. Kerdpol, R. Daengngern, S. Hannongbua, and M. Barbatti, 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; Theor. Chem. Acc. 133, 1480 (2014). doi:10.1007/s00214-014-1480-y 

  33. A. C. West, M. Barbatti, H. Lischka, and T. L. Windus, Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations; Comput. Theor. Chem. 1040-1041, 158 (2014). doi:10.1016/j.comptc.2014.03.015 

  34. K. Sen, R. Crespo-Otero, W. Thiel, and M. Barbatti, Electronic structure of fullerene-squaraine complexes for photovoltaic devices; Comput. Theor. Chem. 1040-1041, 237 (2014). doi:10.1016/j.comptc.2014.02.024 

  35. M. Barbatti, M. Ruckenbauer, F. Plasser, J. Pittner, G. Granucci, M. Persico, and H. Lischka, NEWTON-X: a surface-hopping program for nonadiabatic molecular dynamics; WIREs: Comp. Mol. Sci., 4, 26 (2014). doi:10.1002/wcms.1158

  36. E. Boulanger, A. Anoop, D. Nachtigallova, W. Thiel, and M. Barbatti, Photochemical Steps in Prebiotic Synthesis of Purine Precursors from HCN; Angew. Chem. Int. Ed. 52, 8000 (2013). doi:10.1002/anie.201303246 

  37. D. Asturiol and M. Barbatti, Electronic states of porphycene-O2 complex and photoinduced singlet O2 production; J. Chem. Phys. 139, 074307 (2013). doi:10.1063/1.4818490

  38. N. Kungwan, R. Daengngern, T. Piansawan, S. Hannongbua, and M. Barbatti, Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol; Theor. Chem. Acc., 132, 1397  (2013). doi:10.1007/s00214-013-1397-x

  39. R. Daengngern, K. Kerdpol, N. Kungwan, S. Hannongbua, and M. Barbatti, Dynamics simulations of excited-state triple proton transfer in 7-azaindole complexes with water, water–methanol and methanol; J. Photochem. Photobio. A 266, 28 (2013). doi:10.1016/j.jphotochem.2013.05.012

  40. B. Sellner, M. Barbatti, T. Müller, W. Domcke, and H. Lischka, Ultrafast Nonadiabatic Dynamics of Ethylene Including Rydberg States; Mol. Phys. 111, 2439 (2013). doi:10.1080/00268976.2013.813590

  41. M. Ruckenbauer, M. Barbatti, T. Müller, and H. Lischka, Nonadiabatic Photodynamics of a Retinal Model in Polar and Nonpolar Environment; J. Phys. Chem. A 117, 2790 (2013). doi:10.1021/jp400401f

  42. K. Sen, R. Crespo-Otero, O. Weingart, W. Thiel, and M. Barbatti, Interfacial states in donor-acceptor organic heterojunctions: computational insights into thiophene-oligomer/fullerene junctions; J. Chem. Theory Comput., 9 533 (2013). doi:10.1021/ct300844y

  43. R. Crespo-Otero, A. Mardyukov, E. Sanchez-Garcia, M. Barbatti, and W. Sander, Photochemistry of N-Methylformamide: Matrix Isolation and Nonadiabatics Dynamics; ChemPhysChem. 14, 827 (2013). doi:10.1002/cphc.201200573

  44. M. G. P. Homem, A. Lopez-Castillo, M. Barbatti, L. F. S. Rosa, P. Iza, R. L. Cavasso-Filho, L. S. Farenzena, M. T. Lee, and I. Iga, Experimental and theoretical investigations on photoabsorption and photoionization of trimethylphosphate in the vacuum-ultraviolet energy range; J. Chem. Phys. 137, 184305 (2012). doi:10.1063/1.4765336

  45. F. Plasser, G. Granucci, J. Pittner, M. Barbatti, M. Persico, and H. Lischka, Surface hopping dynamics using a locally diabatic formalism: charge transfer in the ethylene dimer cation and excited state dynamics in the 2-pyridone dimer; J. Chem. Phys. 137, 22A314 (2012). doi:10.1063/1.4738960

  46. M. Barbatti, Z. Lan, R. Crespo-Otero, J. J. Szymczak, H. Lischka, and W. Thiel, Critical appraisal of excited-state nonadiabatic dynamics simulations of 9H-adenine; J. Chem. Phys. 137, 22A503 (2012). doi:10.1063/1.4731649

  47. R. Crespo-Otero and M. Barbatti, Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran; Theor. Chem. Acc.  131, 1237 (2012). doi:10.1007/s00214-012-1237-4

  48. N. Kungwan, F. Plasser, A. J. A. Aquino, M. Barbatti, P. Wolschann, and Hans Lischka, The effect of Hydrogen Bonding on the Excited-State Proton Transfer in 2,(2′-hydroxyphenyl)benzothiazole: a TDDFT molecular dynamics study; Phys. Chem. Chem. Phys. 14, 9016 (2012). doi:10.1039/C2CP23905A

  49. Z. Lan, S. Nonell, and M. Barbatti, Theoretical Characterization of Absorption and Emission Spectra of an Asymmetric Porphycene; J. Phys. Chem. A 116, 3366 (2012). doi:10.1021/jp300888a

  50. M. Barbatti and M. A. C. Nascimento, Does the H5+ hydrogen cluster exist in dense interstellar clouds?; Int. J. Quantum Chem. 112, 3169 (2012). doi:10.1002/qua.24110

  51. F. Plasser, M. Barbatti, A. J. A. Aquino, and H. Lischka, Electronically excited states and photodynamics: a continuing challenge; Theor. Chem. Acc. 131, 1073 (2012). doi:10.1007/s00214-011-1073-y

  52. R. Daengngern, N. Kungwan, P. Wolschann, A. J. A. Aquino, H. Lischka, and M. Barbatti, Excited-State Intermolecular Proton Transfer Reactions of 7-Azaindole(MeOH)n (n=1-3) Clusters in the Gas Phase: On-the-fly Dynamics Simulation; J. Phys. Chem. A 115, 14129 (2011). doi:10.1021/jp2059936

  53. R. Crespo-Otero, M. Barbatti, H. Yu, N. L. Evans, and S. Ullrich, The ultrafast dynamics of UV-excited imidazole; ChemPhysChem. 12, 3365 (2011). doi:10.1002/cphc.201100453

  54. M. Barbatti and S. Ullrich, Ionization potentials of adenine along the internal conversion pathways; Phys. Chem. Chem. Phys. 13, 15492 (2011). dx.doi.org/10.1039/C1CP21350D

  55. M. Pederzoli, J. Pittner, M. Barbatti, and H. Lischka, A non-adiabatic molecular dynamics study of the cis -trans isomerization of azobenzene excited to the S1 state; J. Phys. Chem. A 115, 11136 (2011). dx.doi.org/10.1021/jp2013094

  56. I. Borges Jr., M. Barbatti, A. J. A. Aquino, and H. Lischka, Electronic spectra of nitroethylene; Int. J. Quantum. Chem. 112, 1225 (2012). doi:10.1002/qua.23080

  57. D. Nachtigallova, A. J. A. Aquino, J. J Szymczak, M. Barbatti, P. Hobza, and H. Lischka, Non-Adiabatic Dynamics of Uracil: Population Split Among Different Decay Mechanisms; J. Phys. Chem. A  115, 5247 (2011). doi:10.1021/jp201327w

  58. R. Crespo-Otero and M. Barbatti, Cr(CO)6 photochemistry: Semi-classical study of UV absorption spectral intensities and dynamics of photodissociation; J. Chem. Phys. 134, 164305 (2011). doi:10.1063/1.3582914

  59. M. Barbatti, Nonadiabatic dynamics with trajectory surface hopping, WIREs: Comp. Mol. Sci. 1, 620 (2011). doi:10.1002/wcms.64

  60. M. Barbatti, The role of tautomers in the UV absorption of urocanic acid; Phys. Chem. Chem. Phys. 13, 4686 (2011). doi:10.1039/C0CP02142C

  61. M. Barbatti, A. J. A. Aquino, J. J. Szymczak, D. Nachtigallova, and H. Lischka, Photodynamical Simulations of Cytosine: Characterization of the Ultra Fast Bi-Exponential UV Deactivation; Phys. Chem. Chem. Phys.13, 6145 (2011). doi:10.1039/C0CP01327G

  62. M. Barbatti, J. J. Szymczak, A. J. A. Aquino, D. Nachtigallova, and H. Lischka, The decay mechanism of photo-excited guanine – a nonadiabatic dynamics study; J. Chem. Phys. 134, 014304 (2011). doi:10.1063/1.3521498

  63. J. J. Szymczak, M. Barbatti, and H. Lischka, Influence of the active space on CASSCF nonadiabatic dynamics simulations; Int. J. Quantum. Chem. 111, 3307 (2011). doi:10.1002/qua.22978

  64. P. G. Szalay, A. J. A. Aquino, M. Barbatti, and H. Lischka, Theoretical study of the excitation spectrum of azomethane; Chem. Phys. 380, 9 (2011). doi:10.1016/j.chemphys.2010.08.013

  65. M. Ruckenbauer, M. Barbatti, B. Sellner, T. Muller, and H. Lischka, Azomethane: nonadiabatic photodynamical simulations in solution; J. Phys. Chem. A 114, 12585 (2010). doi:10.1021/jp108844g

  66. M. Barbatti, A. J. A. Aquino, J. J. Szymczak, D. Nachtigallova, P. Hobza, and H. Lischka, On the relaxation mechanisms of UV-photoexcited DNA and RNA nucleobases; Proc. Natl. Acad. Sci. USA 107, 21453 (2010). doi:10.1073/pnas.1014982107

  67. D. Nachtigallova, M. Barbatti, J. J Szymczak, P. Hobza, and H. Lischka, The Photodynamics of 2,4-Diaminopyrimidine in Comparison with 4-Aminopyrimidine: The Effect of Aminosubstitution; Chem. Phys. Letters 497, 129 (2010). doi:10.1016/j.cplett.2010.07.098

  68. M. Barbatti, J. Pittner, M. Pederzoli, U. Werner, R. Mitric, V. Bonacic-Koutecky, and H. Lischka, Nonadiabatic dynamics of pyrrole: dependence of deactivation mechanisms on the excitation energy; Chem. Phys. 375, 26 (2010). doi:10.1016/j.chemphys.2010.07.014

  69. M. Eckert-Maksić, M. Vazdar, M. Ruckenbauer, M. Barbatti, T. Müller, and H. Lischka, Matrix-Controlled Photofragmentation of Formamide: Dynamics Simulation in Argon by Nonadiabatic QM/MM Method; Phys. Chem. Chem. Phys. 12, 12719 (2010). doi:10.1039/C0CP00174K

  70. D. Nachtigallova, T. Zeleny, M. Ruckenbauer, T. Muller, M. Barbatti, P. Hobza, and H. Lischka, Does stacking restrain the photodynamics of individual nucleobases?; J. Am. Chem. Soc.132, 8261 (2010). doi:10.1021/ja1029705

  71. M. Ruckenbauer, M. Barbatti, T. Muller, and H. Lischka, Nonadiabatic Excited-State Dynamics with Hybrid ab Initio Quantum-Mechanical/Molecular-Mechanical Methods: Solvation of the Pentadieniminium Cation in Apolar Media; J. Phys. Chem. A 114, 6757 (2010). doi:10.1021/jp103101t

  72. B. Sellner, M. Ruckenbauer, I. Stambolić, M. Barbatti, A. J. A. Aquino, and H. Lischka, The Photodynamics of Azomethane – A Nonadiabatic Surface-Hopping Study; J. Phys. Chem. A 114, 8778 (2010). doi:10.1021/jp101745t

  73. D. Nachtigallova, H. Lischka, J. J. Szymczak, M. Barbatti, P. Hobza, Z. Gengeliczki, G. Pino, M. P. Callahan, and M. S. d. Vries, The effect of C5 substitution on the photochemistry of uracil; Phys. Chem. Chem. Phys. 12, 4924 (2010). doi:10.1039/b925803p

  74. V. Lukes, R. Solc, M. Barbatti, H. Lischka, and H. F. Kauffmann, Torsional Potentials and Full-dimensional Simulation of Electronic Absorption Spectra of para-Phenylenevinylene Oligomers Using Semiempirical Hamiltonians; J. Theor. Comput. Chem. 9, 249 (2010). doi:10.1142/S0219633610005645

  75. Z. Gengeliczki, M. P. Callahan, N. Svadlenak, C. I. Pongor, B. Sztaray, W. L. Meerts, D. Nachtigallová, P. Hobza, M. Barbatti, H. Lischka, and M. S. d. Vries, Effect of substituents on the excited-state dynamics of the modified DNA bases 2,4-diaminopyrimidine and 2,6-diaminopurine; Phys. Chem. Chem. Phys. 12, 5375 (2010). doi:10.1039/b917852j

  76. M. Barbatti, A. J. A. Aquino, and H. Lischka, The UV absorption of nucleobases: semi-classical ab initio spectra simulations; Phys. Chem. Chem. Phys. 12, 4959 (2010). doi:10.1039/B924956G

  77. M. Vazdar, M. Eckert-Maksić, M. Barbatti, and H. Lischka, Excited-state non-adiabatic dynamics simulations of pyrrole; Mol. Phys. 107, 845 (2009). doi:10.1080/00268970802665639

  78. J. J. Szymczak, M. Barbatti, J. T. Soo Hoo, J. A. Adkins, T. L. Windus, D. Nachtigallova, and H. Lischka,  Photodynamics Simulations of Thymine: Relaxation into the First Excited Singlet State; J. Phys. Chem. A 113, 12686 (2009). doi:10.1021/jp905085x

  79. J. J. Szymczak, M. Barbatti, and H. Lischka, Is the Photoinduced Isomerization in Retinal Protonated Schiff Bases a Single- or Double-Torsional Process?; J. Phys. Chem. A 113, 11907 (2009). doi:10.1021/jp903329j

  80. B. Sellner, M. Barbatti, and H. Lischka, Dynamics starting at a conical intersection: Application to the photochemistry of pyrrole; J. Chem. Phys. 131, 024312 (2009). doi:10.1063/1.3175799

  81. F. Plasser, M. Barbatti, A. J. A. Aquino, and H. Lischka, Excited-State Diproton Transfer in [2,2 ‘-Bipyridyl]-3,3’-diol: the Mechanism Is Sequential, Not Concerted; J. Phys. Chem. A 113, 8490 (2009). doi:10.1021/Jp9032172

  82. J. Pittner, H. Lischka, and M. Barbatti, Optimization of mixed quantum-classical dynamics: Time-derivative coupling terms and selected couplings; Chem. Phys. 356, 147 (2009). doi:10.1016/j.chemphys.2008.10.013

  83. I. Borges Jr, A. J. A. Aquino, M. Barbatti, and H. Lischka, The electronically excited states of RDX (hexahydro-1,3,5-trinitro-1,3,5-triazine): Vertical excitations; Int. J. Quantum Chem. 109, 2348 (2009). doi:10.1002/qua.22043

  84. M. Barbatti, H. Lischka, S. Salzmann, and C. M. Marian, UV excitation and radiationless deactivation of imidazole; J. Chem. Phys. 130, 034305 (2009). doi:10.1063/1.3056197

  85. M. Barbatti, A. J. A. Aquino, H. Lischka, C. Schriever, S. Lochbrunner, and E. Riedle, Ultrafast internal conversion pathway and mechanism in 2-(2′-hydroxyphenyl)benzothiazole: a case study for excited-state intramolecular proton transfer systems; Phys. Chem. Chem. Phys. 11, 1406 (2009). doi:10.1039/b814255f

  86. A. J. A. Aquino, F. Plasser, M. Barbatti, and H. Lischka, Ultrafast Excited-state Proton Transfer Processes: Energy Surfaces and On-the-fly Dynamics Simulations; Croat. Chem. Acta 82, 105 (2009). download paper

  87. G. Zechmann and M. Barbatti, Ab initio study of the photochemistry of aminopyrimidine; Int. J. Quantum Chem. 108, 1266 (2008). doi: 10.1002/qua.21612

  88. G. Zechmann and M. Barbatti, Photophysics and Deactivation Pathways of Thymine; J. Phys. Chem. A 112, 8273 (2008). doi:10.1021/jp804309x

  89. J. J. Szymczak, M. Barbatti, and H. Lischka, Mechanism of Ultrafast Photodecay in Restricted Motions in Protonated Schiff Bases: The Pentadieniminium Cation; J. Chem. Theory Comp. 4, 1189 (2008). doi:10.1021/ct800148n

  90. C. Schriever, M. Barbatti, K. Stock, A. J. A. Aquino, D. Tunega, S. Lochbrunner, E. Riedle, R. de Vivie-Riedle, and H. Lischka, The interplay of skeletal deformations and ultrafast excited-state intramolecular proton transfer: Experimental and theoretical investigation of 10-hydroxybenzo[h]quinoline; Chem. Phys. 347, 446 (2008). doi:10.1016/j.chemphys.2007.10.021

  91. V. Lukes, R. Solc, M. Barbatti, M. Elstner, H. Lischka, and H.-F. Kauffmann, 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; J. Chem. Phys. 129, 164905 (2008). doi:10.1063/1.2998523

  92. M. Barbatti, M. Ruckenbauer, J. J. Szymczak, A. J. A. Aquino, and H. Lischka, Nonadiabatic excited-state dynamics of polar p-systems and related model compounds of biological relevance; Phys. Chem. Chem. Phys. 10, 482 (2008). doi:10.1039/b709315m

  93. M. Barbatti and H. Lischka,  Nonadiabatic Deactivation of 9H-Adenine: A Comprehensive Picture Based on Mixed Quantum-Classical Dynamics; J. Am. Chem. Soc. 130, 6831 (2008). doi:10.1021/ja800589p

  94. M. Barbatti, S. Belz, M. Leibscher, H. Lischka, and J. Manz, 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; Chem. Phys. 350, 145 (2008). doi:10.1016/j.chemphys.2008.01.053

  95. M. Barbatti, A. J. A. Aquino, and H. Lischka, Theoretical investigation of the mode-specific induced non-radiative decay in 2-pyridone; Chem. Phys. 349, 278 (2008). doi:10.1016/j.chemphys.2008.02.007

  96. I. Antol, M. Vazdar, M. Barbatti, and M. Eckert-Maksić, The effect of protonation on the photodissociation processes in formamide – An ab initio surface hopping dynamics study; Chem. Phys. 349, 308 (2008). doi:10.1016/j.chemphys.2008.01.026

  97. I. Antol, M. Barbatti, M. Eckert-Maksić, and H. Lischka, 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 (2008). doi:10.1007/s00706-007-0803-2

  98. C. C. Turci, A. B. Rocha, M. Barbatti, C. E. Bielschowsky, I. G. Eustatiu, T. Tyliszczak, G. Cooper, and A. P. Hitchcock,  Experimental and theoretical study of S 2p and C 1s generalized oscillator strengths in CS2; J. Electron Spectrosc. Relat. Phenom. 155, 21 (2007). doi:10.1016/j.elspec.2006.12.001

  99. M. Schreiber, M. Barbatti, S. Zilberg, H. Lischka, and L. Gonzalez, 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 (2007). doi:10.1021/jp066090x

  100. I. G. Eustatiu, T. Tyliszczak, G. Cooper, A. P. Hitchcock, C. C. Turci, A. B. Rocha, M. Barbatti, and C. E. Bielschowsky, Experimental and theoretical study of S 2p and C 1s spectroscopy in CS2; J. Electron Spectrosc. Relat. Phenom. 156-158, 158 (2007). doi:10.1016/j.elspec.2006.12.065

  101. M. Barbatti and H. Lischka, Can the Nonadiabatic Photodynamics of Aminopyrimidine Be a Model for the Ultrafast Deactivation of Adenine?; J. Phys. Chem. A 111, 2852 (2007). doi:10.1021/jp070089w

  102. M. Barbatti, G. Granucci, M. Persico, M. Ruckenbauer, M. Vazdar, M. Eckert-Maksić, and H. Lischka, The on-the-fly surface-hopping program system Newton-X: Application to ab initio simulation of the nonadiabatic photodynamics of benchmark systems; J. Photochem. Photobiol., A 190, 228 (2007). doi:10.1016/j.jphotochem.2006.12.008

  103. I. Antol, M. Eckert-Maksić, M. Barbatti, and H. Lischka, Simulation of the photodeactivation of formamide in the nOπ* and ππ* states: An ab initio on-the-fly surface-hopping dynamics study; J. Chem. Phys. 127, 234303 (2007). doi:10.1063/1.2804862

  104. G. Zechmann, M. Barbatti, H. Lischka, J. Pittner, and V. Bonačić-Koutecký, Multiple pathways in the photodynamics of a polar π-bond: A case study of silaethylene; Chem. Phys. Lett. 418, 377 (2006). doi:10.1016/j.cplett.2005.11.015

  105. M. Eckert-Maksić, M. Vazdar, M. Barbatti, H. Lischka, and Z. B. Maksić, Automerization reaction of cyclobutadiene and its barrier height: An ab initio benchmark multireference average-quadratic coupled cluster study; J. Chem. Phys. 125, 064310 (2006). doi:10.1063/1.2222366

  106. M. Barbatti, M. Vazdar, A. J. A. Aquino, M. Eckert-Maksić, and H. Lischka, The nonadiabatic deactivation paths of pyrrole; J. Chem. Phys. 125, 164323 (2006). doi:10.1063/1.2363376

  107. M. Barbatti, A. J. A. Aquino, and H. Lischka, Ultrafast two-step process in the non-adiabatic relaxation of the CH2NH2+ molecule; Mol. Phys. 104, 1053 (2006). doi:10.1080/00268970500417945

  108. A. J. A. Aquino, M. Barbatti, and H. Lischka, Excited-state properties and environmental effects for protonated Schiff bases: A theoretical study; Chemphyschem 7, 2089 (2006). doi:10.1002/cphc.200600199

  109. M. Barbatti, M. Ruckenbauer, and H. Lischka, The photodynamics of ethylene: A surface-hopping study on structural aspects; J. Chem. Phys. 122, 174307 (2005). doi:10.1063/1.1888573

  110. M. Barbatti, A. B. Rocha, and C. E. Bielschowsky, Young-type interference pattern in molecular inner-shell excitations by electron impact; Phys. Rev. A 72 (2005). doi:10.1103/PhysRevA.72.032711

  111. M. Barbatti, G. Granucci, M. Persico, and H. Lischka, Semiempirical molecular dynamics investigation of the excited state lifetime of ethylene; Chem. Phys. Lett. 401, 276 (2005). doi:10.1016/j.cplett.2004.11.069

  112. M. Barbatti, A. J. A. Aquino, and H. Lischka, A multireference configuration interaction investigation of the excited-state energy surfaces of fluoroethylene (C2H3F); J. Phys. Chem. A 109, 5168 (2005). doi:10.1021/jp050834+

  113. M. Barbatti, A. B. Rocha, and C. E. Bielschowsky, Generalized oscillator strength for core excitations of nitrous oxide; Chem. Phys. 299, 83 (2004). doi:10.1016/j.chemphys.2003.11.043

  114. M. Barbatti, J. Paier, and H. Lischka,  Photochemistry of ethylene: A multireference configuration interaction investigation of the excited-state energy surfaces; J. Chem. Phys. 121, 11614 (2004). doi:10.1063/1.1807378

  115. M. Barbatti and M. A. C. Nascimento,  Vibrational analysis of small Hn+ hydrogen clusters; J. Chem. Phys. 119, 5444 (2003). doi:10.1063/1.1599350

  116. M. Barbatti and M. A. C. Nascimento, On the formation mechanisms of hydrogen ionic clusters; Braz. J. Phys. 33, 792 (2003). doi:10.1590/S0103-97332003000400032

  117. A. P. Hitchcock, S. Johnston, T. Tyliszczak, C. C. Turci, M. Barbatti, A. B. Rocha, and C. E. Bielschowsky,  Generalized oscillator strengths for C 1s excitation of acetylene and ethylene; J. Electron Spectrosc. Relat. Phenom. 123, 303 (2002). doi:10.1016/S0368-2048(02)00029-4

  118. M. Barbatti, G. Jalbert, and M. A. C. Nascimento, Clustering of hydrogen molecules around a molecular cation: The Li3+(H2)n clusters (n=1-6); J. Phys. Chem. A 106, 551 (2002). doi:10.1021/jp013159m

  119. F. Gobet, B. Farizon, M. Farizon, M. J. Gaillard, S. Louc, N. Goncalves, M. Barbatti, H. Luna, G. Jalbert, N. V. C. Faria, M. C. Bacchus-Montabonel, J. P. Buchet, M. Carre, and T. D. Mark,  Event-by-event analysis of collision-induced cluster-ion fragmentation: Sequential monomer evaporation versus fission reactions; Phys. Rev. Lett.  86, 4263 (2001). doi:10.1103/PhysRevLett.86.4263

  120. M. Barbatti, G. Jalbert, and M. A. C. Nascimento, The effects of the presence of an alkaline atomic cation in a molecular hydrogen environment; J. Chem. Phys. 114, 2213 (2001). doi:10.1063/1.1338978

  121. M. Barbatti, G. Jalbert, and M. A. C. Nascimento, The structure and the thermochemical properties of the H3+(H2)n clusters (n=8-12); J. Chem. Phys. 114, 7066 (2001). doi:10.1063/1.1360198

  122. M. Barbatti, G. Jalbert, and M. A. C. Nascimento, Isomeric structures and energies of Hn+ clusters (n=13, 15, and 17); J. Chem. Phys. 113, 4230 (2000). doi:10.1063/1.1288381

  123. M. Barbatti, N. V. C. Faria, J. C. Acquadro, and R. Donangelo, Dependence on the incident angle of the electronic energy loss of planarly channeled fast ions; Nucl. Instrum. Methods Phys. Res., Sect. B 149, 425 (1999). doi:10.1016/S0168-583X(98)00935-5

  124. M. Barbatti, L. P. G. de Assis, G. Jalbert, L. F. S. Coelho, I. Borges, and N. V. C. Faria, Collisional fragmentation of fast HeH+ ions: The He2++H channel; Phys. Rev. A 59, 1988 (1999). doi:10.1103/PhysRevA.59.1988


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Book Chapters & Proceedings

  1. M. Barbattia and R. Crespo-Otero, Surface Hopping Dynamics with DFT Excited States; in Density-functional methods for excited states, edited by N. Ferré, M. Filatov, M. Huix-Rotllant, Top. Curr. Chem. 368, 415 (2016). doi:10.1007/128_2014_605 

  2. M. Barbatti, A. C. Borin, and S. Ullrich, Photoinduced processes in nucleic acids; in Photoinduced processes in nucleic acids, Vol. 1, edited by M. Barbatti, A. C. Borin, S. Ullrich, Top. Curr. Chem. 355, 1 (2015). doi:10.1007/128_2014_569 

  3. M. Pederzolli, M. Barbatti, H. Lischka, and J. Pittner, Cis-trans photoisomerization of azobenzene excited to the S1 state: An ab initio QM/MM molecular dynamics study; in Proceedings of SPIE, Vol. 8463, Nanoengineering: Fabrication, Properties, Optics, and Devices IX, 846318 (2012). doi: 10.1117/12.930478

  4. M. Barbatti, M. Ruckenbauer, J. J. Szymczak, B. Sellner, M. Vazdar, I. Antol, M. Eckert-Maksić, and H. Lischka, Model systems for dynamics of π-conjugated molecules in excited states; in Handbook of Computational Chemistry, edited by J. Leszczynski (Springer, Netherlands, 2012), p. 1175 doi:10.1007/978-94-007-0711-5_33

  5. M. Barbatti, R. Shepard, and H. Lischka, Computational and methodological elements for nonadiabatic trajectory dynamics simulations of molecules; in Conical Intersections: Theory, Computation and Experiment, edited by W. Domcke, D. R. Yarkony, and H. Koppel (World Scientific, Singapore, 2011), p. 415. doi:10.1142/9789814313452_0011

  6. M. Eckert-Maksić, I. Antol, M. Vazdar, M. Barbatti, and H. Lischka, Formamide as the Model Compound for Photodissociation Studies of the Peptide Bond, in Kinetics and Dynamics: Challenges and Advances in Coutational Chemistry and Physics, edited by P. Paneth and A. Dybala-Defratyka (Springer, Netherlands, 2010), p. 77. doi:10.1007/978-90-481-3034-4_3

  7. M. Barbatti, B. Sellner, A. J. A. Aquino, and H. Lischka, Nonadiabatic excited-state dynamics of aromatic heterocycles: toward the time-resolved simulation of nucleobases; in Radiation Induced Molecular Phenomena in Nucleic Acid, edited by M. K. Shukla and J. Leszczynski (Springer, Netherlands, 2008), p. 209. doi:10.1007/978-1-4020-8184-2_8 |Preprint

  8. M. Ruckenbauer, I. Brandic, S. Benkner, W. Gansterer, O. Gervasi, M. Barbatti, and H. Lischka, Nonadiabatic ab initio surface-hopping dynamics calculation in a grid environment – First experiences; in Lecture Notes in Computer Science, edited by O. Gervasi and M. Gavrilova (Springer-Verlag, Berlin, 2007), Vol. 4705 LNCS, p. 281. doi:10.1007/978-3-540-74472-6_22

  9. H. Lischka, A. J. A. Aquino, M. Barbatti, and M. Solimannejad, High-level quantum chemical methods for the study of photochemical processes; in Computational Science and Its Applications – Iccsa 2005, Pt 1 (2005), Vol. 3480, p. 1004. doi:10.1007/11424758_104


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Editorial Works

  1. M. Barbatti, A. C. Borin, and S. Ullrich (Eds.), Photoinduced processes in nucleic acids Vol. II: DNA Fragments and Phenomenological Aspects (Springer, 2015). ISBN 978-3-319-13272-3

  2. M. Barbatti, A. C. Borin, and S. Ullrich (Eds.), Photoinduced processes in nucleic acids Vol. I: Nucleobases in the Gas Phase and Solvated (Springer, 2015). ISBN 978-3-319-13371-3

  3. M. Barbatti, H. Köppel, R. Shepard, and P. G. Szalay (Guest eds.), Electron correlation and molecular dynamics for excited states and photochemistry; Chem. Phys. 349 (2008). doi:10.1016/j.chemphys.2008.05.017


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White Papers & Papers on Philosophy of Science

  1. M. Ruckenbauer, D. Fazzi, and M. Barbatti, A tutorial for Newton-X; version 1.4 (2014). www.univie.ac.at/newtonx/docs/tutorial.pdf

  2. B. Sellner, J. J. Szymczak, and M. Barbatti, A tutorial for Columbus (2008). www.univie.ac.at/columbus/documentation/tutorial.pdf

  3. M. Barbatti, A Filosofia Natural à Época de Newton (Natural philosophy at the Newton’s age); Revista Brasileira de Ensino de Física 21, 153 (1999).Download paper

  4. M. Barbatti, Conceitos Físicos e Metafísicos no Jovem Newton: Uma Leitura do de Gravitatione (Physical and metaphysical concepts for the young Newton); Revista da Sociedade Brasileira de História da Ciência 17, 59 (1997). Download paper


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Theses

  1. M. Barbatti, Ultrafast Molecular Dynamics in Excited States Using Mixed Quantum-Classical Approaches; Habilitation Thesis (University of Vienna, Vienna, 2008). Download

  2. M. Barbatti,Formação de agregados de hidrogênio em torno de cátions atômicos e moleculares” (Formation of hydrogen clusters around atomic and molecular cations); Ph.D. Thesis, advisor: G. Jalbert (UFRJ, Rio de Janeiro, 2001). Download

  3. M. Barbatti, Perda de Energia de Ions Rápidos de Hélio em Germânio e Silício sob Regime de Canalização” (Energy loss of fast ionic He channeled into Ge and Si crystals); MSc. Thesis, advisor: N. V. de Castro Faria (UFRJ, Rio de Janeiro, 1997). Download

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