Papers

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

2. N. Kungwan, K. Kerdpol, R. Daengngern, S. Hannongbua, 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., doi:10.1007/s00214-014-1480-y (2014).
   doi:10.1007/s00214-014-1480-y

3. A. C. West, M. Barbatti, H. Lischka, T. L. Windus, Nonadiabatic dynamics study of methaniminium with ORMAS: Challenges of incomplete active spaces in dynamics simulations; Chem. Theor. Chem., accepted (2014).
   

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

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

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

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

8. N. Kungwan, R. Daengngern, T. Piansawan, S. Hannongbua, 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

9. R. Daengngern, K. Kerdpol, N. Kungwan, S. Hannongbua, 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

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

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

12. K. Sen, R. Crespo-Otero, O. Weingart, W. Thiel, 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

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

14. 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, 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

15. F. Plasser, G. Granucci, J. Pittner, M. Barbatti, M. Persico, 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

16. 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

17. 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

18. 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

19. 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

20. 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

21. 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

22. 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

23. 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

24. 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

25. 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

26. 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

27. 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

28. 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

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

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

31. 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

32. 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

33. 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).
    10.1002/qua.22978

34. 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

35. 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

36. 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; PNAS 107, 21453 (2010).
    doi:10.1073/pnas.1014982107

37. 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

38. M. Barbatti, J. Pittner, M. Pederzoli, U. Werner, R. Mitric, V. Bonacic-Koutecky, 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

39. M. Eckert-Maksic, 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

40. 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

41. 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

42. 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

43. 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

44. 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

45. 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

46. 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

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

48. 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

49. 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

50. 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

51. 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

52. 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

53. 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

54. 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

55. 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

56. 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

57. 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

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

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

60. 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

61. 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

62. 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

63. 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

64. 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

65. 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

66. I. Antol, M. Vazdar, M. Barbatti, and M. Eckert-Maksic, 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

67. 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

68. 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

69. 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

70. 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

71. 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

72. M. Barbatti, G. Granucci, M. Persico, M. Ruckenbauer, M. Vazdar, M. Eckert-Maksic, 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

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

74. 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

75. M. Eckert-Maksic, M. Vazdar, M. Barbatti, H. Lischka, and Z. B. Maksic, 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

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

77. 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

78. 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

79. 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

80. 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

81. 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

82. 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+

83. 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

84. 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

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

86. 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

87. 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

88. 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

89. 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

90. 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

91. 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

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

93. 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

94. 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

Book Chapters & Proceedings

1. M. Pederzolli, M. Barbatti, H. Lischka, 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

2. M. Barbatti, M. Ruckenbauer, J. J. Szymczak, B. Sellner, M. Vazdar, I. Antol, M. Eckert-Maksic, 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

3. M. Barbatti, R. Shepard, 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.

4. M. Eckert-Maksic, I. Antol, M. Vazdar, M. Barbatti, 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

5. M. Barbatti, B. Sellner, A. J. A. Aquino, 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

6. M. Ruckenbauer, I. Brandic, S. Benkner, W. Gansterer, O. Gervasi, M. Barbatti, 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

7. H. Lischka, A. J. A. Aquino, M. Barbatti, 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

White Papers & Papers on Philosophy of Science

1. 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

2. M. Ruckenbauer and M. Barbatti, A tutorial for Newton-X (2008).
   www.univie.ac.at/newtonx/docs/tutorial.pdf

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

4. 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

5. 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

Theses

1. M. Barbatti, Ultrafast Molecular Dynamics in Excited States Using Mixed Quantum-Classical Approaches, Habilitation Thesis (University of Vienna, Vienna, 2008).
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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).
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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). 
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www.mpi-muelheim.mpg.de/private/barbatti