Computational Photophysics - Publications

Only publications from Innsbruck are shown below. Please see my Publons profile for a complete list.

98. J. Ameixa, E. Arthur-Baidoo, J. Pereira-da-Silva, J. C. Ruivo, M. T. do N. Varella, M. K. Beyer, M. Ončák, F. Ferreira da Silva, S. Denifl: Formation of temporary negative ions and their subsequent fragmentation upon electron attachment to CoQ0 and CoQ0H2. ChemPhysChem, accepted.

97. E. Gruber, S. Kollotzek, S. Bergmeister, F. Zappa, M. Ončák, P. Scheier, O. Echt: Phenanthrene: Establishing lower and upper bounds to the binding energy of a very weakly bound anion. Phys. Chem. Chem. Phys., DOI: 10.1039/d1cp04755h.

96. Hot Paper: J. Heller, T. F. Pascher, C. van der Linde, M. Ončák, M. K. Beyer: Photochemical Hydrogen Evolution at Metal Centers Probed with Hydrated Aluminum Cations, Al+(H2O)n, n = 1–10, Chem. Eur. J., 27, 16367-16376 (2021). DOI: 10.1002/chem.202103289

95. P. Ziegler, A. Pelc, E. Arthur-Baidoo, J. Ameixa, M. Ončák, S. Denifl: Negative ion formation and fragmentation upon dissociative electron attachment to the nicotinamide molecule, RSC Advances, 11, 32425-32434 (2021). DOI: 10.1039/D1RA06083J

94. Emerging Investigators Themed Issue: J. Heller, T. F. Pascher, D. Muß, C. van der Linde, M. K. Beyer, M. Ončák: Photochemistry and UV/Vis Spectroscopy of Hydrated Vanadium Cations, V+(H2O)n, n = 1–41, a Model System for Photochemical Hydrogen Evolution. Phys. Chem. Chem. Phys.,  23, 22251-22262 (2021). DOI: 10.1039/D1CP02382A

93. E. M. Cunningham, T. Taxer, J. Heller, M. Ončák, C. van der Linde, M. K. Beyer: Asymmetric solvation of the zinc dimer cation revealed by infrared multiple photon dissociation spectroscopy of Zn2+(H2O)n (n = 1–20). Int. J. Mol. Sci., 22, 6026 (2021). DOI: 10.3390/ijms22116026

92. M. Ončák, R. Ćosić, R. Kalus: Modeling of photoabsorption spectra of small helium cluster cations through ab initio and semi-empirical approaches. A comparative study.  Chem. Phys, 549, 111261 (2021). DOI: 10.1016/j.chemphys.2021.111261

91. VIP Very Important Paper: J. Heller, W. K. Tang, E. M. Cunningham, E. G. Demissie, C. van der Linde, W. K. Lam, M. Ončák, C.-K. Siu, M. K. Beyer: Getting Ready for the Hydrogen Evolution Reaction: The Infrared Spectrum of Hydrated Aluminum Hydride-Hydroxide HAlOH+(H2O)n-1, n = 9-14. Angew. Chem. 133, 16994-16999 (2021); DOI: 10.1002/ange.202105166  ; Angew. Chem. Int. Ed. 60, 16858-16863 (2021); DOI: 10.1002/anie.202105166  

90. S. Albertini, S. Bergmeister, F. Laimer, P. Martini, E. Gruber, F. Zappa, M. Ončák, P. Scheier, O. Echt: SF6+: Stabilizing Transient Ions in Helium Nanodroplets. J. Phys. Chem. Lett., 12, 4112−4117 (2021), DOI: 10.1021/acs.jpclett.1c01024. Short note on c&en.

89. K. Geistlinger, F. Dahlmann, T. Michaelsen, M. Ončák, E. Endres, R. Wester: Multiple helium tagging and OH vibrational spectroscopy of cold protonated glycine ions. J. Mol. Spec., 379 , 111479 (2021), DOI: 10.1016/j.jms.2021.111479.

88. Hot Paper: M. S. Sammon, M. Biewend, P. Michael, S. Schirra M. Ončák, W. H. Binder, M. K. Beyer: Activation of a Copper Biscarbene Mechano-Catalyst Using Single-Molecule Force Spectroscopy Supported by Quantum Chemical Calculations. Chem. Eur. J. 27, 8723-8729 (2021). DOI: 10.1002/chem.202100555  ; Cover Feature DOI: 10.1002/chem.202101683   

87. T. F. Pascher, M. Ončák, C. van der Linde, M. K. Beyer: Spectroscopy and Photochemistry of Copper Nitrate Clusters. Phys. Chem. Chem. Phys., 23, 9911-9920 (2021). DOI: 10.1039/D1CP00629K

86. E. Arthur-Baidoo, J. Ameixa, M. Ončák, S. Denifl: Ring-Selective Fragmentation in the Tirapazamine Molecule upon
Low-Energy Electron Attachment. Int. J. Mol. Sci., 22, 3159 (2021). DOI: 10.3390/ijms22063159

85. A. Baloglou, M. Pritzi, T. F. Pascher, J. C. Hartmann, M.-L. Grutza, M. Ončák, P. Kurz, M. K. Beyer: Proton Transfer Reactivity of Molybdenum Oxysulfide Dianions [Mo2O2S6]2– and [Mo2O2S5]2–: The Role of Coulomb Barriers. Int. J. Mass Spec., 464, 116558 (2021). DOI: 10.1016/j.ijms.2021.116558

84. S. Albertini, P. Martini, A. Schiller, H. Schöbel, E. Ghavidel, M. Ončák, O. Echt, P. Scheier: Electronic transitions in Rb2+ dimers solvated in helium. Theor. Chem. Acc., 140, 29 (2021). DOI: 10.1007/s00214-021-02728-x

83. A. Pysanenko, K. Grygoryeva, J. Kočišek, R. Kumar T. P., J. Fedor, M. Ončák, M. Fárník: Stability of Pyruvic Acid Clusters upon Slow Electron Attachment. Phys. Chem. Chem. Phys., 23, 4317-4325 (2021). DOI: 10.1039/D0CP06464E

82. M. Münst, M. Ončák, M. K. Beyer, C. van der Linde: Infrared Spectroscopy of CO3●-(H2O)1,2 and CO4●-(H2O)1,2. J. Chem. Phys., 154, 084301 (2021). DOI: 10.1063/5.0038280 

81. E. M. Cunningham, T. Taxer, J. Heller, M. Ončák, C. van der Linde, M. K. Beyer: Microsolvation of Zn Cations: Infrared Multiple Photon Dissociation Spectroscopy of Zn+(H2O)n (n = 2–35). Phys. Chem. Chem. Phys., 23, 3627-3636 (2021). DOI: 10.1039/D0CP06112C.

80. B. Bastian, T. Michaelsen, M. Ončák, J. Meyer, R. Wester: Suppression of low product kinetic energies in reactions of FHO- and Cl-(H2O) with CH3I, Int. J. Mass. Spectrom., 462, 116526 (2021). DOI: 10.1016/j.ijms.2021.116526.

79. VIP Very Important Paper: A. Baloglou, M. Plattner, M. Ončák, M.-L. Grutza, P. Kurz, M. K. Beyer: [Mo3S13]2– as a Model System for Hydrogen Evolution Catalysis by MoSx: Probing Protonation Sites in the Gas Phase by Infrared Multiple Photon Dissociation Spectroscopy. Angew. Chem. Int. Ed., 60, 5074-5077 (2021). DOI: 10.1002/anie.202014449; 10.1002/ange.202014449

78. F. Hechenberger, S. Kollotzek, L. Ballauf, F. Duensing, M. Ončák, Z. Herman, P. Scheier: Formation of HCN+ in collisions of N+ and N2+ with a self-assembled propanethiol surface on gold. Phys. Chem. Chem. Phys., 23, 7777-7782 (2021). DOI: 10.1039/D0CP04164E

77. M. Saqib, E. Arthur-Baidoo, M. Ončák, S. Denifl: Electron Attachment Studies with the Potential Radiosensitizer 2-Nitrofuran. Int. J. Mol. Sci., 21, 8906 (2020). DOI: 10.3390/ijms21238906

76. T. F. Pascher, M. Ončák, C. van der Linde, M. K. Beyer: Infrared Multiple Photon Dissociation Spectroscopy of Anionic Copper Formate Clusters. J. Chem. Phys., 153, 184301 (2020). DOI: 10.1063/5.0030034

75. F. J. Wensink, M. G. Münst, J. Heller, M. Ončák, J. M. Bakker, C. van der Linde: IR multiple photon dissociation spectroscopy of MO2+ (M = V, Nb, Ta). J. Chem. Phys, 153, 171101 (2020). DOI: 10.1063/5.0024675

74. L. Tiefenthaler, M. Ončák, S. Kollotzek, J. Kočišek, P. Scheier: Dissociation of Valine Cluster Cations. J. Phys. Chem. A, 124, 8439-8445 (2020). DOI: acs.jpca.0c07208

73. T. Schwab, M. Niedermaier, G. A. Zickler, M. Ončák, O. Diwald: Isolated Cobalt Ions Embedded in Magnesium Oxide Nanostructures: Spectroscopic Properties and Redox Activity. Chem. Eur. J., 26, 16049-16058 (2020). DOI: chem.202002817

72. T. F. Pascher, E. Barwa, C. van der Linde, M. K. Beyer, M. Ončák: Photochemical Activation of Carbon Dioxide in Mg+(CO2)(H2O)0,1Theor. Chem. Acc. 139, 127 (2020). DOI: 10.1007/s00214-020-02640-w  

71. Hot Paper: E. Arthur-Baidoo, J. Ameixa, P. Ziegler, F. Ferreira da Silva, M. Ončák, S. Denifl: Reactions in tirapazamine induced by the attachment of low‐energy electrons: Dissociation versus roaming of OH. Angew Chem Int. Ed., 59, 17177-17182 (2020). DOI: 10.1002/anie.202006675

70. N. K. Bersenkowitsch, M. Ončák, J. Heller, T. Pascher, C. van der Linde, M. K. Beyer: Evidence for lactone formation during infrared multiple photon dissociation spectroscopy of bromoalkanoate doped salt clusters. Phys. Chem. Chem. Phys., 22, 12028-12038 (2020). DOI: 10.1039/d0cp00272k

69. J. Lengyel, M. Ončák, M. K. Beyer: Chemistry of NOx and HNO3 Molecules with Gas‐Phase Hydrated O•− and OH Ions. Chem. Eur. J., 26, 7861-7868 (2020). DOI: 10.1002/chem.202000322

68. T. F. Pascher, M. Ončák, C. van der Linde, M. K. Beyer: UV/VIS spectroscopy of Copper Formate Clusters: Insight into Metal-Ligand Photochemistry. Chem. Eur. J., 26, 8286-8295 (2020).  DOI: 10.1002/chem.202000280

67. E. Barwa, T. F. Pascher, M. Ončák, C. van der Linde, M. K. Beyer: Carbon Dioxide Activation at Metal Centers: Evolution of Charge Transfer from Mg+ to CO2 in [MgCO2(H2O)n]+, n = 0–8. Angew. Chem. Int. Ed. 59, 7467-7471 (2020). DOI: 10.1002/anie.202001292; Angew. Chem. 132, 7537-7541 (2020). DOI: 10.1002/ange.202001292.

66. Editor's Pick: B. Bastian, T. Michaelsen, M. Ončák, J. Meyer, R. Wester: F(H2O) + CH3I Ligand Exchange Reaction Dynamics  Chin. J. Chem. Phys., 33, 210-216 (2020). DOI: 10.1063/1674-0068/cjcp2002018.

65. B. Bastian, T. Michaelsen, L. Li, M. Ončák, J. Meyer, D. H. Zhang, R. Wester: Imaging Reaction Dynamics of F(H2O) and Cl(H2O) with CH3I J. Phys. Chem. A, 124, 1929–1939 (2020). DOI: 10.1021/acs.jpca.0c00098.

64. VIP Very Important Paper: E. Barwa, M. Ončák, T. F. Pascher, A. Herburger, C. van der Linde, M. K. Beyer: Infrared Multiple Photon Dissociation Spectroscopy of Hydrated Cobalt Anions Doped with Carbon Dioxide CoCO2(H2O)n, n = 1−10, in the C-O stretch region. Chem. Eur. J. 26, 1074-1081 (2020). DOI: 10.1002/chem.201904182

63. T. F. Pascher, M. Ončák, C. van der Linde, M. K. Beyer: Decomposition of Copper Formate Clusters: Insight into Elementary Steps of Calcination and Carbon Dioxide Activation. ChemistryOpen 8, 1453-1459 (2019). DOI: 10.1002/open.201900282

62. A. Herburger, E. Barwa, M. Ončák, J. Heller, C. van der Linde, D. M. Neumark, M. K. Beyer: Probing the Structural Evolution of the Hydrated Electron in Water Cluster Anions (H2O)n, n ≤ 200, by Electronic Absorption Spectroscopy. J. Am. Chem. Soc. 141, 18000-18003 (2019). DOI: 10.1021/jacs.9b10347

61. PCCP Editor's Choice: L. Kranabetter, N. K. Bersenkowitsch, P. Martini, M. Gatchell, M. Kuhn, F. Laimer, A. Schiller, M. K. Beyer, M. Ončák, Paul Scheier: Considerable Matrix Shift in the Electronic Transitions of Helium-Solvated Cesium Dimer Cation Cs2Hen+. Phys. Chem. Chem. Phys. 21, 25362-25368 (2019). DOI: 10.1039/c9cp04790e

60. M. Plattner, A. Baloglou, M. Ončák, C. van der Linde, M. K. Beyer:  Structural Properties of Gas-Phase Molybdenum Oxide Clusters [Mo4O13]2−, [HMo4O13], and [CH3Mo4O13] Studied by Collision-Induced Dissociation. J. Am. Soc. Mass Spectrom. 30, 1946-1955 (2019). DOI: 10.1007/s13361-019-02294-4

59. F. Gámez, A. Pysanenko, M. Fárník, M. Ončák: Ionization of carboxylic acid clusters in the gas phase and on free ArN and (H2O)N nanoparticles: valeric acid as a model for small carboxylic acids. Phys. Chem. Chem. Phys. 21, 19201-19208 (2019), DOI: 10.1039/C9CP03279G

58. M. Ončák, R. Meißner, E. Arthur-Baidoo, S. Denifl, T. F. M. Luxford, A. Pysanenko, M. Fárník, J. Pinkas, J. Kočišek: Ring Formation and Hydration Effects in Electron Attachment to Misonidazole. Int. J. Mol. Sci. 20(18), 4383 (2019). DOI: 10.3390/ijms20184383

57. A. Herburger, M. Ončák, C.-K. Siu, E. G. Demissie, J. Heller, W. K. Tang, M. K. Beyer: Infrared Spectroscopy of Size-selected Hydrated Carbon Dioxide Radical Anions CO2•-(H2O)n (n = 2–61) in the C-O Stretch Region. Chem. Eur. J. 25, 10165-10171 (2019). DOI: 10.1002/chem.201901650

56. T. F. Pascher, M. Ončák, C. van der Linde, M. K. Beyer: Release of Formic Acid from Copper Formate: Hydride, Proton Coupled Electron and Hydrogen Atom Transfer All Play their Role. ChemPhysChem 20, 1420-1424 (2019). DOI: 10.1002/cphc.201900095

55. T. Taxer, M. Ončák, E. Barwa, C. van der Linde, M. K. Beyer: Electronic Spectroscopy and Nanocalorimetry of Hydrated Magnesium Ions [Mg(H2O)n]+, n = 20-70: Spontaneous Formation of a Hydrated Electron? Faraday Discuss. 217, 584-600 (2019). DOI: 10.1039/C8FD00204E

54. K. Grygoryeva, M. Ončák, A. Pysanenko, M. Fárník: Pyruvic acid proton and hydrogen transfer reactions in clusters. Phys. Chem. Chem. Phys. 21, 8221-8227, (2019). DOI: 10.1039/c8cp07008c

53. E. Barwa, M. Ončák, T. F. Pascher, T. Taxer, C. van der Linde, M. K. Beyer: CO2/O2 Exchange in Magnesium-Water Clusters Mg+(H2O)n. J. Phys. Chem. A 123, 73-81 (2019). DOI: 10.1021/acs.jpca.8b10530

52. A. Baloglou, M. Ončák, M.-L. Grutza, C. van der Linde, P. Kurz, M. K. Beyer: Structural Properties of Gas Phase Molybdenum Sulfide Clusters [Mo3S13]2-, [HMo3S13]-, and [H3Mo3S13]+ as Model Systems of a Promising Hydrogen Evolution Catalyst. J. Phys. Chem. C 123, 8177-8186 (2019). DOI: 10.1021/acs.jpcc.8b08324

51. A. Herburger, M. Ončák, E. Barwa, C. van der Linde, M. K. Beyer: Carbon-Carbon Bond Formation in the Reaction of Hydrated Carbon Dioxide Radical Anions with 3-Butyn-1-ol. Int. J. Mass Spectrom. 435, 101-106 (2019). DOI: 10.1016/j.ijms.2018.10.019

50. J. Heller, M. Ončák, N. K. Bersenkowitsch, C. van der Linde, M. K. Beyer: Infrared Multiple Photon Dissociation of Cesium Iodide Clusters Doped with Mono-, Di- and Triglycine. Eur. J. Mass Spectrom. 25, 122-132 (2019). DOI: 10.1177/1469066718803307

49. J. Lengyel, M. Ončák, M. Fárník: Role of Water in Chemistry: Molecular Point of View (in Czech). Chem. Listy 112, 819 (2018). Link

48. M. Ončák, T. Taxer, E. Barwa, C. van der Linde, M. K. Beyer: Photochemistry and Spectroscopy of Small Hydrated Magnesium Clusters Mg+(H2O)n, n = 1–5. J. Chem. Phys. 149, 044309 (2018). DOI: 10.1063/1.5037401

47. VIP Very Important Paper, Young Chemist Issue: N. K. Bersenkowitsch, M. Ončák, J. Heller, C. van der Linde, M. K. Beyer: Photodissociation of Sodium Iodide Clusters Doped with Small Hydrocarbons. Chem. Eur. J. 24, 12433-12443 (2018). DOI: 10.1002/chem.201803017

46. N. K. Bersenkowitsch, M. Ončák, C. van der Linde, A. Herburger, M. K. Beyer: Photochemistry of glyoxylate embedded in sodium chloride clusters, a laboratory model for tropospheric sea-salt aerosols. Phys. Chem. Chem. Phys. 20, 8143-8151 (2018). DOI: 10.1039/c8cp00399h

45. A. Kaiser, J. Postler, M. Ončák, M. Kuhn, M. Renzler, S. Spieler, M. Simpson, M. Gatchell, M. K. Beyer, R. Wester, F. Gianturco, P. Scheier: Isomeric Broadening of C60+ Electronic Excitation in Helium Droplets: Experiments Meet Theory. J. Phys. Chem. Lett. 9, 1237-1242 (2018). DOI: 10.1021/acs.jpclett.8b00150

44. A. Baloglou, M. Ončák, C. van der Linde, M. K. Beyer: Gas-Phase Reactivity Studies of Small Molybdenum Cluster Ions with Dimethyl Disulfide. Top. Catal. 61, 20-27 (2018). DOI: 10.1007/s11244-017-0864-3

43. J. Lengyel, M. Ončák, A. Herburger, C. van der Linde, M. K. Beyer: Infrared spectroscopy of O˙ and OH in water clusters: evidence for fast interconversion between O˙ and OH˙OH. Phys. Chem. Chem. Phys. 19, 25346-25351 (2017). DOI: 10.1039/c7cp04577h

42. M. S. Sammon, M. Ončák, M. K. Beyer: Theoretical simulation of the infrared signature of mechanically stressed polymer solids. Beilstein J. Org. Chem. 13, 1710-1716 (2017). DOI: 10.3762/bjoc.13.165

41. J. Lengyel, M. Ončák, J. Fedor, J. Kočišek, A. Pysanenko, M. K. Beyer, M. Fárník: Electron-triggered chemistry in HNO3/H2O complexes. Phys. Chem. Chem. Phys. 19, 11753-11758 (2017). DOI: 10.1039/c7cp01205e

 

Editorial Materials:

1. M. Ahmed et al.: Controlling internal degrees: general discussion. Faraday Discuss. 217, 138-171 (2019). DOI: 10.1039/C9FD90032B

Nach oben scrollen