publications

   2024

  1. How Does Mg2+(aq) Interact with ATP(aq)? Biomolecular Structure through the Lens of Liquid-Jet Photoemission Spectroscopy K. Mudryk, C. Lee, L. Tomaník, S. Malerz, F. Trinter, U. Hergenhahn, D. M. Neumark, P. Slavíček, S. Bradforth, B. Winter, J. Am. Chem. Soc. 146 (2024) 16062–16075, doi: 10.1021/jacs.4c03174.
  2. Predicting the photodynamics of cyclobutanone triggered by a laser pulse at 200 nm and its MeV-UED signals–a trajectory surface hopping and XMS-CASPT2 perspective J. Janoš, J. P. F. Nunes, D. Hollas, P. Slavíček, B. F. E. Curchod, J. Chem. Phys. 160 (2024) 144305, doi: 10.1063/5.0203105.
  3. Introducing Weakly Ligated Tris (trifluoromethyl) copper (III) V. Motornov, M. Procházka, N. Alpuente, P. Salvador, P. Slavíček, B. Klepetářová, X. Ribas, P. Beier, ChemistryEurope (2024) e202400004, doi: 10.1002/ceur.202400004.
  4. Unveiling the Borohydride Ion through Force-Field Development S. Mamatkulov, J. Polák, J. Razzokov, L. Tomaník, P. Slavíček, J. Dzubiella, M. Kanduč, J. Heyda, J. Chem. Theory Comput. 20 (2024) 1263–1273, doi: 10.1021/acs.jctc.3c01020.
  5. Fast and accurate excited states predictions: Machine learning and diabatization Š. Sršeň, O. Anatole von Lilienfield, P. Slavíček, Phys. Chem. Chem. Phys. 26 (2024) 4306–4319, doi: 10.1039/D3CP05685F.
  6. Visible-Light-Activated Carbon Monoxide Release from Porphyrin–Flavonol Hybrids A. Ramundo, J. Janoš, L. Muchová, M. Šranková, J. Dostál, M. Kloz, L. Vítek, P. Slavíček, P. Klán, J. Am. Chem. Soc. 146 (2024) 920–929, doi: 10.1021/jacs.3c11426.
  7. Photocatalytic Generation of Trifluoromethyl Nitrene for Alkene Aziridination N. Baris, M. Dračínský, J. Tarábek, J. Filgas,  P. Slavíček, L. Ludvíková, S. Boháčová, T. Slanina, B. Klepetářová, P. Beier, Angew. Chem. Int. Ed. 63 (2024) e202315162, doi: 10.1002/anie.202315162.


    2023

  8. What Controls the Quality of Photodynamical Simulations? Electronic Structure Versus Nonadiabatic Algorithm J. Janoš,  P. Slavíček, J. Chem. Theory Comput. 19 (2023) 8273–8284, doi: 10.1021/acs.jctc.3c00908.
  9. Specific versus Nonspecific Solvent Interactions of a Biomolecule in Water L. He, L. Tomaník, S. Malerz, F. Trinter,  S. Trippel, M. Belina, P. Slavíček, B. Winter, J. Küpper, J. Phys. Chem. Lett. 14 (2023) 10499–10508, doi: 10.1021/acs.jpclett.3c01763.
  10. Spin‐Vibronic Coupling Controls the Intersystem Crossing of Iodine‐Substituted BODIPY Triplet Chromophores J. Doležel, A. Poryvai, T. Slanina, J. Filgas, P. Slavíček, Chemistry–A European Journal 30 (2023) e202303154, doi: 10.1002/chem.202303154.
  11. On the Wavelength-Dependent Photochemistry of the Atmospheric Molecule CF3COCl J. Janoš, I. S. Vinklárek, J. Rakovský, D. P. Mukhopadhyay, B. F. E. Curchod, M. Fárník, P. Slavíček, ACS Earth Space Chem. 7 (2023) 2275–2286, doi: 10.1021/acsearthspacechem.3c00196.
  12. Radiation damage by extensive local water ionization from two-step electron-transfer-mediated decay of solvated ions G. Gopakumar, I. Unger, P. Slavíček, U. Hergenhahn, G. Öhrwall, S. Malerz, D. Céolin, F. Trinter, B. Winter, I. Wilkinson, C. Caleman, E. Muchová, O. Björneholm, Nat. Chem. (2023), doi: 10.1038/s41557-023-01302-1. (Research Briefing discussing the paper is published here.)
  13. Aza-Wolff rearrangement of N-fluoroalkyl triazoles to ketenimines A. Kubíčková, A. Markos, S. Voltrová, A. Marková, J. Filgas, B. Klepetářová, P. Slavíček, P. Beier, Org. Chem. Front. 10 (2023) 3201–3206, doi: 10.1039/D3QO00618B.
  14. Direct tracking of ultrafast proton transfer in water dimers K. Schnorr, M. Belina, S. Augustin, H. Lindenblatt, Y. Liu, S. Meister, T. Pfeifer, G. Schmid, R. Treusch, F. Trost, P. Slavíček, R. Moshammer, Sci. Adv. 9 (2023) eadg7864, doi: 10.1126/sciadv.adg7864.
  15. Spin–Vibronic Control of Intersystem Crossing in Iodine-Substituted Heptamethine Cyanines R. Tovtik, E. Muchová, L. Štacková, P. Slavíček, P. Klán, J. Org. Chem. 88 (2023) 6716–6728, doi: 10.1021/acs.joc.3c00005.
  16. Redox Potentials with COSMO-RS: Systematic Benchmarking with Different Databases L. Tomaník, L. Rulíšek, P. Slavíček, J. Chem. Theory Comput. 19 (2023) 1014–1022, doi: 10.1021/acs.jctc.2c00919.
  17. Excitation and fragmentation of the dielectric gas C4F7N: Electrons vs photons T. Ovad, M. Sapunar, Š. Sršeň, P. Slavíček, Z. Mašín, N. C. Jones, S. V. Hoffmann, M. Ranković, J. Fedor, J. Chem. Phys. 158 (2023) 014303, doi: 10.1063/5.0130216.


    2022

  18. Ultrafast Charge and Proton Transfer in Doubly Ionized Ammonia Dimers J. Zhou, M. Belina, S. Jia, X. Xue, X. Hao, X. Ren, P. Slavíček, J. Phys. Chem. Lett. 13 (2022) 10603–10611, https://doi.org/10.1021/acs.jpclett.2c02560.
  19. Different timescales during ultrafast stilbene isomerization in the gas and liquid phases revealed using time-resolved photoelectron spectroscopy C. Wang, M. D. J. Waters, P. Zhang, J. Suchan, V. Svoboda, T. T. Luu, C. Perry, Z. Yin, P. Slavíček, H. J. Wörner, Nat. Chem. 14 (2022) 1126–1132, doi: 10.1038/s41557-022-01012-0.
  20. Observation of intermolecular Coulombic decay and shake-up satellites in liquid ammonia H. Ch. Schewe, E. Muchová, M. Belina, T. Buttersack, D. Stemer, R. Seidel, S. Thürmer, P. Slavíček, B. Winter, Struc. Dynamics (2022) 044901, doi: 10.1063/4.0000151.
  21. Porphyrin as a versatile visible-light-activatable organic/metal hybrid photoremovable protecting group A. R. Sekhar, Y. Chitose, J. Janoš, S. I. Dangoor, A. Ramundo, R. Satchi-Fainaro, P. Slavíček, P. Klán, R. Weinstain, Nat. Commun. 13 (2022) 3614, doi: 10.1038/s41467-022-31288-2.
  22. Bimolecular reactions on sticky and slippery clusters: Electron-induced reactions of hydrogen peroxide J. Poštulka, P. Slavíček, A. Pysanenko, V. Poterya, M. Fárník, J. Chem. Phys. 156 (2022) 054306, doi: 10.1063/5.0079283.
  23. Electron-induced fragmentation of water droplets: Simulation study J. Suchan, J. Kolafa, P. Slavíček, J. Chem. Phys. 156 (2022) 144303, doi: 10.1063/5.0088591.
  24. Probing aqueous ions with non-local Auger relaxation G. Gopakumar, E. Muchová, I. Unger, S. Malerz, F. Trinter, G. Öhrwall, F. Lipparini, B. Mennucci, D. Céolin, C. Caleman, I. Wilkinson, B. Winter, P. Slavíček, U. Hergenhahn, O. Björneholm, Phys. Chem. Chem. Phys. 24 (2022) 8661–8671, doi: 10.1039/D2CP00227B.
  25. Calculating Photoabsorption Cross-Sections for Atmospheric Volatile Organic Compounds A. Prlj, E. Marsili, L. Hutton, D. Hollas, D. Shchepanovska, D. R. Glowacki, P. Slavíček, B. F. E. Curchod, ACS Earth Space Chem. 6 (2022) 207–217, doi: 10.1021/acsearthspacechem.1c00355.


    2021

  26. Electron attachment to microhydrated 4-nitro- and 4-bromo-thiophenol L. Sala, B. Sedmidubská, I. Vinklárek, M. Fárník, R. Schürmann, I. Bald, J. Med, P. Slavíček, J. Kočišek, Phys. Chem. Chem. Phys. 23 (2021) 18173-18181, doi: 10.1039/D1CP02019F.
  27. Optimal Representation of the Nuclear Ensemble: Application to Electronic Spectroscopy Š. Sršeň, P. Slavíček, J. Chem. Theory Comput. 17 (2021) 6395–6404, doi: 10.1021/acs.jctc.1c00749.
  28. Energy partitioning and spin–orbit effects in the photodissociation of higher chloroalkanes I. S. Vinklárek, J. Suchan, J. Rakovský, K. Moriová, V. Poterya, P. Slavíček, M. Fárník, Phys. Chem. Chem. Phys. 23 (2021) 14340-14351, doi: 10.1039/D0CP02768E.
  29. Following in Emil Fischer’s Footsteps: A Site-Selective Probe of Glucose Acid–Base Chemistry S. Malerz, K. Mudryk, L. Tomaník, D. Stemer, U. Hergenhahn, T. Buttersack, F. Trinter, R. Seidel, W. Quevedo, C. Goy, I. Wilkinson, S. Thürmer, P. Slavíček, B. Winter, J. Phys. Chem. A 125 (2021) 6881–6892, doi:10.1021/acs.jpca.1c04695
  30. Temperature evolution in IR action spectroscopy experiments with sodium doped water clusters D. Beckera, C. W. Dierking, J., F. Zurheidea, J. Lengyel, M. Fárník, P. Slavíček, U. Bucke, T. Zeuch, Phys. Chem. Chem. Phys. 23 (2021) 7682-7695, doi: 10.1039/D0CP05390B
  31. Visible‐Light‐Driven Fluoroalkylation of Tryptophan Residues in Peptides K. Rahimidashaghoul, I. Klimánková, M. Hubálek, V. Matoušek, J. Filgas, P. Slavíček, T. Slanina, P. Beier, ChemPhotoChem 5 (2021) 43, doi: 10.1002/cptc.202000214.


    2020

  32. Conformational Control of the Photodynamics of a Bilirubin Dipyrrinone Subunit: Femtosecond Spectroscopy Combined with Nonadiabatic Simulations J. Janoš, D. Madea, S. Mahvidi, T. Mujawar, J. Švenda, J. Suchan, P. Slavíček, P. Klán, J. Phys. Chem. A 124 (2020) 10457-10471, doi: 10.1021/acs.jpca.0c08945.
  33. Wavelength-Dependent Photochemistry and Biological Relevance of a Bilirubin Dipyrrinone Subunit D. Madea, S. Mahvidi, D. Chalupa, T. Mujawar, A. Dvořák, L. Muchová, J. Janoš, P. Slavíček, J. Švenda, L. Vítek, P. Klán, J. Org. Chem. 85 (2020) 13015–13028, doi: 10.1021/acs.joc.0c01673.
  34. Solvation energies of ions with ensemble cluster-continuum approach L. Tomaník, E. Muchová, P. Slavíček, Phys. Chem. Chem. Phys. 22 (2020) 22357-22368, doi: 10.1039/D0CP02768E.
  35. Limits of the Nuclear Ensemble Method for Electronic Spectra Simulations: Temperature Dependence of the (E)-Azobenzene Spectrum Š. Sršeň, J. Sita, P. Slavíček, V. Ladányi, D. Heger, J. Chem. Theory Comput. 16 (2020) 6428–6438, doi: 10.1021/acs.jctc.0c00579.
  36. Deciphering the Structure–Property Relations in Substituted Heptamethine Cyanines. L. Štacková, E. Muchová, M. Russo, P. Slavíček, P. Štacko, P. Klán, J. Org. Chem. 85 (2020) 9776–9790, doi: 10.1021/acs.joc.0c01104.
  37. Pragmatic Approach to Photodynamics: Mixed Landau–Zener Surface Hopping with Intersystem Crossing. J. Suchan, J. Janoš, P. Slavíček, J. Chem. Theory Comput. (2020) 5809–5820, doi: 10.1021/acs.jctc.0c00512.
  38. Photochemistry of Amylene Double Bond in Clusters on Free Argon Nanoparticles. A. Pysanenko, F. Gámez, M. Fárník, J. Chalabala, P. Slavíček, J. Phys. Chem. A 124 (2020) 3038–3047, doi: 10.1021/acs.jpca.0c00860.
  39. Vibrationally Mediated Stabilization of Electrons in Nonpolar Matter. J Med, Š. Sršeň, P. Slavíček, A. Domaracka, S. Indrajith, P. Rousseau, M. Fárník, J. Fedor, J. Kočišek, J. Phys. Chem. Lett. 11 (2020) 2482-2489, doi: 10.1021/acs.jpclett.0c00278.
  40. Photoemission from non-polar aromatic molecules in the gas and liquid phase. L. Longetti, M. Randulová, J. Ojeda, L. Mewes, L. Miseikis, J. Grilj, A. Sanchez-Gonzalez, T. Witting, T. Siegel, Z. Diveki, F. van Mourik, R. Chapman, C. Cacho, S. Yap, J. W. G. Tisch, E. Springate, J. P. Marangos, P. Slavíček, C. A. Arrell, M. Chergui, Phys. Chem. Chem. Phys. 22 (2020) 3965-3974, doi: 10.1039/C9CP06799J.
  41. Ionization energies in solution with the QM:QM approach. Z. Tóth, J. Kubečka, E. Muchová, P. Slavíček, Phys. Chem. Chem. Phys. 22 (2020) 10550-10560 , Advance Article, doi: 10.1039/C9CP06154A.
  42. Real-time observation of water radiolysis and hydrated electron formation induced by extreme-ultraviolet pulses. V. Svoboda, R. Michiels, A. C. LaForge, J. Med, F. Stienkemeier, P. Slavíček, H.J. Wörner, Science Advances 6 (2020) eaaz0385, doi: 10.1126/sciadv.aaz0385.
  43. Azidofluoromethane: synthesis, stability and reactivity in [3 + 2] cycloadditions. S. Voltrová, J. Filgas, P. Slavíček, P. Beier, Org. Chem. Front. 7 (2020) 10-13, doi: 10.1039/C9QO01295H.


    2019

  44. Direct detection of polar structure formation in helium nanodroplets by beam deflection measurements. J. Niman, B. Kamerin, L. Kranabetter, D. Merthe, J. Suchan, P. Slavíček, V. Kresin, Phys. Chem. Chem. Phys. 21 (2019) 20764-20769, doi: 10.1039/C9CP04322E.
  45. Dissociative ionization dynamics of dielectric gas C3F7CN. M. Rankovic, J. Chalabala, M. Zawadzki, J. Kocisek, P. Slavíček, J. Fedor, Phys. Chem. Chem. Phys. 21 (2019) 16451.
  46. The Limits of the Periodic Table. E. Muchová, P. Slavíček, Chem. Listy 113 (2019) 198.
  47. Do water’s electrons care about electrolytes? M. N. Pohl, E. Muchová, R. Seidel, H. Ali, Š. Sršeň, I. Wilkinson, B. Winter, P. Slavíček, Chem. Sci. 10 (2019) 848-865.
  48. Beyond Koopmans’ theorem: Electron binding energies in disordered materials. E. Muchová, P. Slavíček, J. Phys.: Condens. Matter 31 (2019) 043001.
  49. Proton transfer from pinene stabilizes water clusters. J. Poštulka, P. Slavíček, A. Domaracka, A Pysanenko,M. Fárník, J. Kočišek, Phys. Chem. Chem. Phys. 21 (2019) 13925-13933.


    2018

  50. Is Machine Learning the Future of Theoretical Chemistry? K. Berka, Š. Sršeň, P. Slavíček, Chem. Listy 112 (2018) 640-647.
  51. Competition between proton transfer and intermolecular Coulombic decay in water. C. Richter, D. Hollas, C.M. Saak, M. Förstel, T. Miteva, M. Mucke, O. Björneholm, N. Sisourat, P. Slavíček, U. Hergenhahn, Nat. Commun. 9 (2018) 4988.
  52. Ionization of Ammonia Nanoices with Adsorbed Methanol Molecules. M. Fárník, A. Pysanenko, K. Moriová, L. Ballauf, P. Scheier, J. Chalabala, P. Slavíček, J. Phys. Chem. A 122 (2018) 8458.
  53. Hydrogen dynamics in solid formic acid: insights from simulations with quantum colored-noise thermostats K. Druzbicki, M. Krzystyniak, D. Hollas, V. Kapil, P. Slavíček, G. Romanelli, F. Fernandez-Alonso, Journal of Physics: Conference Series, 1055 (2018) conference 1.
  54. On the Importance of Initial Conditions for Excited-State Dynamics. J. Suchan, D. Hollas, B.E.F. Curchod, P. Slavíček, Faraday Discussions 212 (2018) 307.
  55. Ab Initio Photodynamics of Model EUV Photoresists. J. Chalabala, O. Dvořák, P. Slavíček, Chem. Phys. 515 (2018) 221-2302018.
  56. Proton transfer in guanine–cytosine base pair analogue studied by NMR spectroscopy and PIMD simulations. R. Pohl, O. Socha, P. Slavíček, M. Šála, P. Hodgkinson, M. Dračínský, Faraday Discussions 212 (2018) 313.
  57. Assessment of Real-Time Time-Dependent Density Functional Theory (RT-TDDFT) in Radiation Chemistry: Ionized Water Dimer
    J. Chalabala, F. Uhlig, P. Slavíček, J. Phys. Chem. A 122 (2018) 3227.
  58. UV absorption of Criegee intermediates: quantitative cross sections from high level ab initio theory
    Š. Sršeň, D. Hollas, P. Slavíček, Phys. Chem. Chem. Phys. 20 (2018) 6421.
  59. Nonadiabatic Ab Initio Molecular Dynamics with the Floating Occupation Molecular Orbital-Complete Active Space Configuration Interaction Method
    D. Hollas, L. Šištík, E. G. Hohenstein, T. J. Martínez, P. Slavíček, J. Chem. Theory Comput. 14 (2018) 339.
  60. Molecular dynamics and metadynamics simulations of [2 + 2] photocycloaddition
    E. Muchová, M. Bezek, J. Suchan, R. Cibulka, P. Slavíček, Int. J. Quantum Chem. 118 (2018) e25534.


    2017

  61. Optimal Tuning of Range-Separated Hybrids for Solvated Molecules with TDDFT
    M. Rubešová, E. Muchová, P. Slavíček, J. Chem. Theory Comput. 13 (2017) 4972.
  62. Energy Transfer in Microhydrated Uracil, 5-Fluorouracil and 5-Bromouracil
    J. Poštulka, P. Slavíček, J. Fedor, M. Farník, J. Kočišek, J. Phys. Chem. B 121 (2017) 8965.
  63. Charge transfer dominates over proton transfer in the reaction of nitric acid with gas-phase hydrated electrons
    J. Lengyel, J. Med, P. Slavíček, M. K. Beyer, J. Chem. Phys. 147 (2017) 101101.
  64. Sensitivity of Electron Transfer Mediated Decay to Ion Pairing
    M. N. Pohl, C. Richter, E. Lugovoy, R. Seidel, P. Slavíček, E. F. Aziz, B. Abel, B. Winter, U. Hergenhahn, J. Phys. Chem. B 121 (2017) 7709.
  65. Revealing isomerism in sodium-water clusters: Photoionization spectra of Na(H2O)n (n = 2–90)
    Ch. W. Dierking, F. Zurheide, T. Zeuch, J. Med, S. Parez, Petr Slavíček, J. Chem. Phys. 146 (2017) 244303.
  66. Observation of electron-transfer-mediated decay in aqueous solution
    I. Unger, R. Seidel, S. Thürmer, M. N. Pohl, E. F. Aziz, L. S. Cederbaum, E. Muchová, P. Slavíček, B. Winter, N. V. Kryzhevoi, Nature Chemistry 9 (2017) 708.
  67. Aqueous Solution Chemistry of Ammonium Cation in the Auger Time Window
    D. Hollas, M. N. Pohl, R. Seidel, E. F. Aziz, P. Slavíček, B. Winter, Sci. Rep. 7 (2017) 756.
  68. Optical Fluorescence Detected from X-ray Irradiated Liquid Water
    A. Hans, Ch. Ozga, R. Seidel, P. Schmidt, T. Ueltzhöffer, X. Holzapfel, P. Wenzel, P. Reiß, M. N. Pohl,I. Unger, E. F. Aziz, A. Ehresmann, P. Slavíček, B. Winter, A. Knie, J. Phys. Chem. B 121 (2017) 2326.
  69. Photoswitching of Azobenzene-Based Reverse Micelles above and at Subzero Temperatures As Studied by NMR and Molecular Dynamics Simulations
    L. Filipová, M. Kohagen, P. Štacko, E. Muchová, P. Slavíček, P.Klán, Langmuir 33(2017) 2306.
  70. Efficient modeling of liquid phase photoemission spectra and reorganization energies: Difficult case of multiply charged anions
    M. Rubešová, V. Jurásková, P. Slavíček, J. Comp. Chem. 38 (2017) 427.


    2016

  71. Modeling Liquid Photoemission Spectra: Path-Integral Molecular Dynamics Combined with Tuned Range-Separated Hybrid Functionals
    D. Hollas, E. Muchová, P. Slavíček, J. Chem. Theory Comput. 12 (2016) 5009.
  72. Nonadiabatic Dynamics of Floppy Hydrogen Bonded Complexes: The Case of the Ionized Ammonia Dimer
    J. Chalabala, P. Slavíček, Phys. Chem. Chem. Phys. 18 (2016) 20422.
  73. Photochemistry of Nitrophenol Molecules and Clusters: Intra- vs Intermolecular Hydrogen Bond Dynamics
    K. Grygoryeva, J. Kubečka, A. Pysanenko, J. Lengyel, P. Slavíček, M. Fárník, J. Phys. Chem. A 120 (2016) 4139.
  74. Ve stínu elektronů: Kvantové efekty jader v chemii
    D. Hollas, E. Muchová, P. Slavíček, Chem. Listy 5 (2016) 349.
  75. Relaxation Processes in Aqueous Systems upon X-ray Ionization: Entanglement of Electronic and Nuclear Dynamics
    P. Slavíček, N. V. Kryzhevoi, E. F. Aziz, B. Winter, J. Phys. Chem. Lett. 7 (2016) 234.


    2015

  76. Control of X-ray Induced Electron and Nuclear Dynamics in Ammonia and Glycine Aqueous Solution via Hydrogen Bonding.
    I. Unger, D. Hollas, R. Seidel, S. Thürmer, E. Aziz, P. Slavíček, B. Winter, J. Phys. Chem. B 119 (2015) 10750.
  77. Nature of CTAB/Water/Chloroform Reverse Micelles at Above- and Subzero Temperatures Studied by NMR and Molecular Dynamics Simulations.
    L. Klíčová, E. Muchová, P. Šebej, P. Slavíček, P. Klán, Langmuir 31 (2015) 8284.
  78. On the Performance of Optimally Tuned Range-Separated Hybrid Functionals for X-ray Absorption Modeling.
    P. Cabral do Couto, D. Hollas, P. Slavíček, J. Chem. Theory Comput. 11 (2015) 3234.
  79. Reactivity of Hydrated Electron in Finite Size System: Sodium Pickup on Mixed N2O–Water Nanoparticles
    D. Šmídová, J. Lengyel, A. Pysanenko, J. Med, P. Slavíček, M. Fárník, J. Phys. Chem. Lett. (2015) 2865.
  80. Zázraky českých středověkých světců (Miracles of Czech medieval saints, in Czech). Petr Slavíček, Bachellor Thesis, Catholic Theological Faculty, Charles University, 2015.
  81. Ultraviolet photochemical reaction of [Fe(III)(C2O4)3]3− in aqueous solutions studied by femtosecond time-resolved X-ray absorption spectroscopy using an X-ray free electron laser.
    Y. Ogi, Y. Obara, T. Katayama, Y.-I. Suzuki, S. Y. Liu, N. C.-M. Bartlett, N. Kurahashi, S. Karashima, T. Togashi,Y. Inubushi, K. Ogawa, S. Owada, M. Rubešová, M. Yabashi, K. Misawa, P. Slavíček, T. Suzuki, Structural Dynamics 2 (2015) 034901.
  82. Modeling Photoionization of Aqueous DNA and Its Components.
    E. Pluhařová, P. Slavíček, P. Jungwirth, Acc. Chem. Research 48 (2015) 1209.
  83. Photodissociation dynamics of ethanethiol in clusters: Complementary information from velocity map imaging, mass spectrometry and calculations.
    P. Svrčková, A. Pysanenko, J. Lengyel, P. Rubovic, J. Kočišek, V. Poterya, P. Slavíček, M. Fárnik, Phys. Chem. Chem. Phys., 17 (2015) 25734.
  84. Electric Dipole Moments of Nanosolvated Acid Molecules in Water Clusters.
    N. Guggemos, P. Slavíček, V. V. Kresin, Phys. Rev. Lett. 114 (2015) 043401.
  85. Fragmentation of HCl–water clusters upon ionization: Non-adiabatic ab initio dynamics study.
    D. Hollas, O. Svoboda, P. Slavíček, Chem. Phys. Lett. 622 (2015) 80.
  86. Oxidation Half-Reaction of Aqueous Nucleosides and Nucleotides via Photoelectron Spectroscopy Augmented by ab Initio Calculations.
    C. A. Schroeder, E. Pluhařová, R. Seidel, W. P. Schroeder, M. Faubel, P. Slavíček, B. Winter, P. Jungwirth, S. E. Bradforth, J. Am. Chem. Soc. 137 (2015) 201.
  87. Functional helquats: helical cationic dyes with marked, switchable chiroptical properties in the visible region.
    P. E. Reyes-Gutiérrez, M. Jirásek, L. Severa, P. Novotná, D Koval, P. Sázelová, J. Vávra, A. Meyer, I. Císařová, D. Šaman, R. Pohl, P. Štěpánek, P. Slavíček, B. J. Coe, M. Hájek, V. Kašička, Marie Urbanová, F. Teplý, Chem. Commun. 51 (2015) 1583.


    2014

  88. Proton-Transfer Mediated Enhancement of Nonlocal Electronic Relaxation Processes in X-ray Irradiated Liquid Water.
    P. Slavíček, B. Winter, L. S. Cederbaum, N. V. Kryzhevoi, J. Am. Chem. Soc. 136 (2014) 18170.
  89. Intense Chiroptical Switching in a Dicationic Helicene-Like Derivative: Exploration of a Viologen-Type Redox Manifold of a Non-Racemic Helquat.
    L. Pospíšil, L. Bednárová, P. Štěpánek, P. Slavíček, J. Vávra, M. Hromadová, H. Dlouhá, J. Tarábek, F. Teplý, J. Am. Chem. Soc. 136 (2014) 10826.
  90. Několik slepých uliček na cestě ke kvantovému atomu.
    E. Muchova, P. Slavíček, Chem. Listy 108 (2014) 638.
  91. Ultrafast Proton and Electron Dynamics in Core-Ionized Hydrated Hydrogen Peroxide: Photoemission Measurements with Isotopically Substituted Hydrogen Peroxide.
    I. Unger, S. Thürmer, D. Hollas, E. F. Aziz, B. Winter, P. Slavíček, J. Phys. Chem. C 118 (2014) 29142.
  92. Clustering and Photochemistry of Freon CF2Cl2 on Argon and Ice Nanoparticles.
    V. Poterya, J. Kočišek, J. Lengyel, P. Svrčková, A. Pysanenko, D. Hollas, P. Slavíček, M. Fárník, J. Phys. Chem. A 118 (2014) 4740.
  93. Is Nitrate Anion Photodissociation Mediated by Singlet–Triplet Absorption?
    O. Svoboda, P. Slavíček, J. Phys. Chem. Lett. 5 (2014) 1958.
  94. Irregular Shapes of Water Clusters Generated in Supersonic Expansions.
    J. Lengyel, A. Pysanenko, V. Poterya, P. Slavíček, M. Fárník, J. Kočišek, J. Fedor, Phys. Rev. Lett. 112 (2014) 113401.


    2013

  95. Energy and charge transfer in ionized argon coated water clusters
    J. Kočišek, J. Lengyel, M. Fárník, P. Slavíček, J. Chem. Phys. 139 (2013) 214308.
  96. Unexpectedly Small Effect of the DNA Environment on Vertical Ionization Energies of Aqueous Nucleobases
    E. Pluhařová, C. Schroeder, R. Seidel, S. E. Bradforth, B. Winter, M. Faubel, P. Slavíček, P. Jungwirth, J. Phys. Chem. Lett. 4 (2013) 3766.
  97. Enabling Forbidden Processes: Quantum and Solvation Enhancement of Nitrate Anion UV Absorption
    O. Svoboda, L. Kubelová, P. Slavíček, J. Phys. Chem. A 117 (2013) 12868.
  98. Relaxation of Electronically Excited Hydrogen Peroxide in Liquid Water: Insights from Auger-Electron Emission
    S. Thürmer, I. Unger, P. Slavíček, B. Winter, J. Phys. Chem. C 117 (43) (2013) 22268.
  99. On the nature and origin of dicationic charge-separated species formed in liquid water on X-ray irradiation
    S. Thürmer, M. Ončák, N. Ottosson, R. Seidel, U. Hergenhahn, S. E. Bradforth, P. Slavíček, B. Winter, Nature Chemistry 5 (2013) 590.
  100. Reaction selectivity in an ionized water dimer: nonadiabatic ab initio dynamics simulations
    O. Svoboda, D. Hollas, M. Ončák, P. Slavíček, PhysChemChemPhys. 15 (2013) 11531.


    2012

  101. Chiral Dicationic [8]Circulenoid: Photochemical Origin of Circulene-Like Species and its Facile Thermal Conversion into Helicene Congener
    L. Severa, M. Ončák, D. Koval, R. Pohl, D. Šaman, I. Císařová, P. E. Reyes-Gutierrez, P. Sázelova, V. Kašicka, F. Teplý, P. Slavíček, Angew. Chem. Int. Ed. 48 (2012) 11972.
  102. Transforming Anion Instability into Stability: Contrasting Photoionization of Three Protonation Forms of the Phosphate Ion upon Moving into Water
    E. Pluhařová, M. Ončák, R. Seidel, C. Schroeder, W. Schroeder, B. Winter, S. E. Bradforth, P. Jungwirth, P. Slavíček, J. Phys. Chem. B 116 (2012) 13254.
  103. Nucleation of Mixed Nitric Acid-Water Ice Nanoparticles in Molecular Beams that Starts with a HNO3 Molecule
    J. Lengyel, A. Pysanenko, J. Kocisek, V. Poterya, C.C. Pradzynski, T. Zeuch, P. Slavíček, M. Farník, J. Phys. Chem. Lett. (2012) 3096.
  104. A Fully Size-Resolved Perspective on the Crystallization of Water Clusters
    C. C. Pradzynski, R. M. Forck, T, Zeuch, P. Slavíček, U. Buck, Science 337 (2012) 1529.
  105. Hydrogen bond dynamics in the excited states: Photodissociation of phenol in clusters
    V. Poterya, L. Šištík, P. Slavíček, M. Fárník, Phys. Chem. Chem. Phys. 14 (2012) 8936.
  106. Adiabatic Triplet State Tautomerization of p-Hydroxyacetophenone in Aqueous Solution
    Ĺ. Klíčová, P. Šebej, T. Šolomek, B. Hellrung, P. Slavíček, P. Klán, D. Heger, J. Wirz, J. Phys. Chem. A 116 (2012) 2935.
  107. Size resolved infrared spectroscopy of Na(CH3OH)(n) (n=4-7) clusters in the OH stretching region: unravelling the interaction of methanol clusters with a sodium atom and the emergence of the solvated electron
    R. M. Forck, C. C. Pradzynski, S. Wolff, M. Ončák, P. Slavíček, T. Zeuch, Phys. Chem. Chem. Phys. 14 (2012) 3004.
  108. Electron Transfer Triggers Fast Dimer/Monomer Switching of Pyridinium and Quinolinium Cations
    F. Teplý, M. Čížková, P. Slavíček, V. Kolivoška, J. Tarábek, M. Hromadová, L. Pospíšil, J. Phys. Chem. C 116 (2012) 3779.
  109. Avogadrova konstanta: 201 počítání molekul.
    P. Slavíček, Chem. Listy 106 (11), 2012, 1023.
  110. Short Review on Acetylene Photochemistry in Clusters: Photofragment Caging and Reactivity
    M. Fárník, V. Poterya, J. Kočíšek, J. Fedor. P. Slavíček, Mol. Phys. 110 (2012) 2817.
  111. Fotodynamika vody vyvolaná ionizujícím zářením: Molekulární pohled.
    D. Hollas, O. Svoboda, J. Chmela, P. Slavíček, Chem. Listy 106 (2012) 936.


    2011

  112. Simulation of Photoelectron Spectra Using the Reflection Principle in Combination with Unrestricted Excitation ADC(2) to Assess the Accuracy of Excited-State Calculations
    S. Knippenberg, P. Eisenbrandt, L. Sistik, P. Slavíček, A. Dreuw, ChemPhysChem 12 (2011) 3180.
  113. Novel Covalent Bond in Proteins: Calculations on Model Systems Question the Bond Stability
    M. Ončák, K. Berka, P. Slavíček, ChemPhysChem 12 (2011) 3449.
  114. Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. II. Photoionization
    O. Svoboda, M. Ončák, P. Slavíček, J. Chem. Phys. 135 (2011) 154302.
  115. Simulations of light induced processes in water based on ab initio path integrals molecular dynamics. I. Photoabsorption
    O. Svoboda, M. Ončák, P. Slavíček, J. Chem. Phys. 135 (2011) 154301.
  116. Photochemistry of Hydrogen Halides on Water Clusters: Simulations of Electronic Spectra and Photodynamics, and Comparison with Photodissociation Experiments
    M. Ončák, P. Slavíček, M. Fárník, U. Buck, J. Phys. Chem. A 115 (2011) 6155.
  117. Flexible H2O2 in Water: Electronic Structure from Photoelectron Spectroscopy and Ab Initio Calculations
    S. Thuermer, R. Seidel, B. Winter, M. Ončák, P. Slavíček, J. Phys. Chem. A 115 (2011) 6239.
  118. Direct Observation of Triple Ions in Aqueous Solutions of Nickel(II) Sulfate: A Molecular Link Between the Gas Phase and Bulk Behavior
    D. Schroeder, L. Ducháčkova, J. Tarábek, M. Karwowska, K. J. Fijalkowski, M. Ončák, P. Slavíček, J. Am. Chem. Soc. 133 (2011) 2444.
  119. Ionization of Purine Tautomers in Nucleobases, Nucleosides, and Nucleotides: From the Gas Phase to the Aqueous Environment
    E. Pluharova, P. Jungwirth, S. E. Bradforth, P. Slavíček, J. Phys. Chem. B 115 (2011) 1294.
  120. Simulations of photoemission and equilibrium redox processes of ionic liquids: the role of ion pairing and long-range polarization
    L. Šištík, M. Ončák, P. Slavíček, Phys. Chem. Chem. Phys. 13 (2011) 11998.
  121. Photochemistry of HI on argon and water nanoparticles: Hydronium radical generation in HI center dot(H2O)(n)
    V. Poterya, J. Fedor, A. Pysanenko, O. Tkáč, J. Lengyel, M. Ončák, P. Slavíček, M. Fárník, Phys. Chem. Chem. Phys. 13 (2011) 2250.


    2010

  122. Photochemistry of hydrogen bonded heterocycles probed by photodissociation experiments and ab initio methods
    P. Slavíček, M. Fárník, Phys. Chem. Chem. Phys. 13 (2010) 12123.
  123. Can theory quantitatively model stratospheric photolysis? Ab initio estimate of absolute absorption cross sections of ClOOCl
    M. Ončák, L. Šištík, P. Slavíček, J. Chem. Phys. 133 (2010) 174303.
  124. Theoretical Study of the Microhydration of Mononuclear and Dinuclear Uranium(VI) Species Derived from Solvolysis of Uranyl Nitrate in Water
    M. Ončák, D Schroeder, P. Slavíček, J. Comput. Chem. 31 (2010) 2294.
  125. Reversal of Hofmeister Ordering for Pairing of NH4+ vs Alkylated Ammonium Cations with Halide Anions in Water
    J. Heyda, M. Lund, M. Ončák, P. Slavíček, P. Jungwirth, J. Phys. Chem. B 114 (2010) 10843.
  126. Ab initio floating occupation molecular orbital-complete active space configuration interaction: An efficient approximation to CASSCF
    P. Slavíček, T. J. Martínez, J. Chem. Phys. 132 (2010) 234102.
  127. Communications: Observation of two classes of isomers of hydrated electrons in sodium-water clusters
    R. M. Forck, I. Dauster, Y. Schieweck, T. Zeuch, U. Buck, M. Ončák P. Slavíček, J. Chem. Phys. 132 (2010) 221102.
  128. Mass spectrometry of hydrogen bonded clusters of heterocyclic molecules: Electron ionization vs. photoionization
    V. Poterya, O. Tkáč, J. Fedora, M. Fárník, P. Slavíček, U. Buck, Int. J. Mass spectrom. 290 (2010) 85.
  129. How to cheat: good laboratory practice.
    P. Slavíček, Chem. Listy 104 (2010) 213.
  130. Proposal to repair the Czech chemical nomenclature.
    P. Slavíček, J. Kotek, Chem. Listy 104 (2010) 286.
  131. Resolution of a configurationally stable [5]helquat: enantiocomposition analysis of a helicene congener by capillary electrophoresis
    L. Severa, D. Koval, P. Novotná, New J. Chem. 34 (2010) 1063.
  132. Snowballs, quantum solvation and coordination: lead ions inside small helium droplets
    P. Slavíček, M. Lewerenz, Phys. Chem. Chem. Phys. 12 (2010) 1152.
  133. Photostability and solvation: photodynamics of microsolvated zwitterionic glycine
    M. Ončák, H. Lischka, P. Slavíček, Phys. Chem. Chem. Phys. 12 (2010) 4906.


    2009

  134. Photoinduced Processes in Hydrogen Bonded System: Photodissociation of Imidazole Clusters
    V. Poterya, V. Profant, M. Fárník, L. Šištík, P. Slavíček, U. Buck, J. Phys. Chem. A 113 (2009) 14583.
  135. Valence Ionization of Water Clusters: From Isolated Molecules to Bulk
    S. Barth, M. Ončák, V. Ulrich, M. Mucke, T. Lischke, P. Slavíček, U. Hergenhahn, J. Phys. Chem. A 113 (2009) 13519.
  136. Can Electrospray Mass Spectrometry Quantitatively Probe Speciation? Hydrolysis of Uranyl Nitrate Studied by Gas-Phase Methods
    N. G. Tsierkezos, J. Roithova, D. Schroeder, M. Oncak, P. Slavíček, Inorg. Chem. 48 (2009) 6287.
  137. Solvent-Induced Photostability of Acetylene Molecules in Clusters Probed by Multiphoton Dissociation
    M. Fárník, V. Poterya, O.Votava, M. Ončák, P. Slavíček, I. Dauster, U. Buck, J. Phys. Chem. A 113 (2009) 7322.
  138. Ionization Energies of Aqueous Nucleic Acids: Photoelectron Spectroscopy of Pyrimidine Nucleosides and ab Initio Calculations
    P. Slavíček, B. Winter, M. Faubel, S. E. Bradforth, P. Jungwirth, J. Am. Chem. Soc. 131 (2009) 6460.
  139. Helquats: A Facile, Modular, Scalable Route to Novel Helical Dications
    Louis Adriaenssens Dr.1, Lukáš Severa1,T. Šálová, I. Císařová, R. Pohl, D. Šaman, S. V. Rocha, N. S. Finney, L. Pospíšil, P. Slavíček, F. Teplý, Chem. Eur. J. 15 (2009) 1072.


    2008

  140. Ionization of aqueous cations: Photoelectron spectroscopy and ab initio calculations of protonated imidazole
    B. Jagoda-Cwiklik, P. Slavíček, D. Noltig, B. Winter P. Jungwirth, J. Phys. Chem. B 112 (2008) 7355.
  141. Emergence of charge-transfer-to-solvent band in the absorption spectra of hydrogen halides on ice nanoparticles: Spectroscopic evidence for acidic dissociation
    M. Ončák, P. Slavíček, V. Poterya, M. Fárník, U. Buck, J. Phys. Chem. A 112 (2008) 5344.
  142. Ionization of imidazole in the gas phase, microhydrated environments, and in aqueous solution.
    B. Jagoda-Cwiklik, P. Slavíček, L. Cwiklik, D. Noltig, B. Winter P. Jungwirth, J. Phys. Chem. A 112 (2008) 3499.
  143. Generation and orientation of organoxenon molecule H-Xe-CCH in the gas phase
    V. Poterya, O. Votava, M. Fárník, M. Ončák, P. Slavíček, U. Buck, B. Friedrich, J. Chem. Phys. 128 (2008) 104313.
  144. Recollection of Da Vinci Czech chemistry
    P. Slavíček, Chem. Listy 102 (2008) 465.
  145. Synthesis in flying nanoreactors: Noble gas hydrides
    P. Slavíček, M. Ončák, V. Poterya, M. Fárník, Chem. Listy 102 (2008) 467.
  146. Photodissociation Pathways of Acetone Upon Excitation Into the 3s Rydberg State: Adiabatic Versus Diabatic Mechanism
    I.Antola, M. Eckert-Maksića, M. Ončák,P. Slavíček, H. Lischka, Collect. Czech. Chem. Commun. 73 (2008) 1475.
  147. Water photodissociation in free ice nanoparticles at 243 nm and 193 nm
    V. Poterya, M. Fárník, M. Ončák, P. Slavíček, Phys. Chem. Chem. Phys. 32 (2008) 4835.


    2007

  148. Fragmentation dynamics of size-selected pyrrole clusters prepared by electron impact ionization: Forming a solvated dimer ion core
    V. Profant, V. Poterya, M. Fárník, P. Slavíček ,U. Buck, J. Phys. Chem. A 111 (2007) 12477.
  149. Experimental and theoretical study of the pyrrole cluster photochemistry: Closing the pi sigma(*) dissociation pathway by complexation
    V. Profant, V. Poterya, M. Fárník, P. Slavíček ,U. Buck, J. Chem. Phys. 127 (2007) 064307.
  150. Glycine in an electronically excited state: Ab initio electronic structure and dynamical calculations
    E. Muchová, P. Slavíček, A. L. Sobolewski, P. Hobza, J. Phys. Chem. A 111 (2007) 5259.
  151. Time-dependent stokes shifts of fluorescent dyes in the hydrophobic backbone region of a phospholipid bilayer: Combination of fluorescence spectroscopy and ab initio calculations
    J. Sýkora, P. Slavíček, P. Jungwirth, M. Hof, J. Phys. Chem. B 111 (2007) 5869.
  152. Photodissociation of hydrogen halide molecules on free ice nanoparticles
    V. Poterya, M. Fárník, P. Slavíček, U. Buck, V.V. Kresin, J. Chem. Phys. 126 (2007) 071101.


    2006

  153. Multicentered valence electron effective potentials: A solution to the link atom problem for ground and excited electronic states
    P. Slavíček, T. J. Martínez, J. Chem. Phys. 124 (2006) 084107.


    2005

  154. Photodissociation of HBr on the surface of Ar-n clusters at 193 nm
    M. Fárník, N. H. Nahler, U. Buck, P. Slavíček, P. Jungwirth, Chem. Phys. 315 (2005) 161.


    2004

  155. Optical pump-terahertz probe spectroscopy of dyes in solutions: Probing the dynamics of liquid solvent or solid precipitate?
    F. Kadlec, Ch. Kadlec, P. Kužel, P. Slavíček, P. Jungwirth, J. Chem. Phys. 120 (2004) 912.
  156. Adsorption of atmospherically relevant gases at the air/water interface: Free energy profiles of aqueous solvation of N-2, O-2, O-3, OH, H2O, HO2, and H2O2
    R. Vácha, P. Slavíček, M. Mucha, B.J. Finlayson-Pitts, P. Jungwirth, J. Phys. Chem. A 108 (2004) 11573.
  157. Solvent-mediated folding of a doubly charged anion
    X. Yang, Y. Fu, X. Wang, L. Wang, P. Slavíček, M. Mucha, P. Jungwirth, J. Am. Chem. Soc. 126 (2004) 876.
  158. Photodissociation of HI on the surface of large argon clusters: The orientation of librational wavefunction and the scattering from the cluster cage
    P. Slavíček, P. Jungwirth, M. Lewerenz, N. H. Nahler, M. Fárník, U. Buck, J. Chem. Phys. 120 (2004) 4498.


    2003

  159. Pickup and photodissociation of hydrogen halides in floppy neon clusters
    P. Slavíček, P. Jungwirth, M. Lewerenz, N. H. Nahler, M. Fárník, U. Buck, J. Phys. Chem. A 107 (2003) 7754.
  160. Photodissociation of HBr in and on Ar clusters: The role of the position of the molecule.
    N. H. Nahler, R. Baumfalk, U. Buck, H. Vach, P. Slavíček, P. Jungwirth, U.Buck, Phys. Chem. Chem. Phys. 5 (2003) 3394.
  161. State of the art correlated potential energy curves of heavy rare gas dimers: Ar2, Kr2, Xe2.
    P. Slavíček, R. Kalus, P. Paška, I. Odvárková, A. Malijevský, P. Hobza, J. Chem. Phys. 119 (2003) 2102.


    2002

  162. Correlated ab initio study of nucleic acid bases and their tautomers in the gas phase, microhydrated environment and in aqueous solution: 1. cytosine.
    S.A. Trygubenko, T.V. Bogdan, M. Rueda, M. Orozco, F. J. Luque, J. Šponer, P. Slavíček, P. Hobza, Phys. Chem. Chem. Phys. 4 (2002) 4192.


    2001

  163. Preference of cluster isomers as a result of quantum delocalization: Potential energy surfaces and intermolecular vibrational states of Ne…HBr, Ne…HI, and HI(Ar)n (n=1-6).
    P. Slavíček, M. Roeselová, P. Jungwirth, B. Schmidt, J. Chem. Phys. 114 (2001) 1539.


    2000

  164. Size effects on photodissociation and caging of hydrogen bromide inside or on the surface of large inert clusters: From one to three icosahedral argon layers.
    P. Slavíček , P. Žďánská, P. Jungwirth, R. Baumfalk, U. Buck, J. Phys. Chem. A 104 (2000) 7793.
  165. HCl photodissociation on argon clusters: Effects of sequential solvation and librational preexcitation.
    P. Žďánská, P. Slavíček , P. Jungwirth, J. Chem. Phys. 10761 (2000) 10761.


    1999

  166. First electronically excited state of the water-argon complex: an analytical fit to the CASPT2 potential.
    P. Slavíček, D. Nachtigallová , P. Jungwirth,, Chem. Phys. Lett. 300 (1999) 561.


    1998

  167. Water photolysis in rare gas environment: The CASPT2 excited state H2O(A)-Ar potential.
    P. Žďánská, P. Slavíček , P. Jungwirth, Collect. Czech. Chem. Commun. 63 (1998) 1321.

26

   BOOKS AND OTHERS

  1. Photodissociation of hydrogen halides in a cryogenic rare gas environment: A complex approach to simulation of cluster experiments. P. Slavíček, P. Jungwirth, str. 467-494, v Theory of Chemical Reaction Dynamics (A. Lagana and G. Lendvay, Eds.), Kluwer Academic Publishers, 2004.

  2. Photolysis of small biomolecules in clusters: How does a solvent influence the photochemistry.V. Poterya, M. Fárník, M. Ončák, P. Slavíček , U. Buck, XVI Symposium on Atomic and Surfaře Physics and related Topics (SASP 2008), 205-206, Editors: R. D. Beck, M. Drabbels, T. R. Ritzo, Innsbruck University Press, ISBN: 978-3-902571-31-1.

  3. Photolysis of hydrogen halides on water clusters. V. Poterya, M. Fárník, M. Ončák, P. Slavíček, U. Buck, XVI Symposium on Atomic and Surfaře Physics and related Topics (SASP 2008), 205-206, Editors: R. D. Beck, M. Drabbels, T. R. Ritzo, Innsbruck University Press, ISBN: 978-3-902571-31-1.

Contact

Department of Physical Chemistry
University of Chemistry and Technology Prague
Technická 5
Prague 6, 166 28
Czech Republic

Phone: +420-220443687
Fax: +420-220444333

Petr.Slavicek@vscht.cz

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