Publications


  1. Tesei G., Vazdar M., Jensen M.R., Cragnell C., Mason P.E., Heyda J., Skepo M., Jungwirth P., Lund M.:
    Self-Association of a Highly Charged Arginine-Rich Cell-Penetrating Peptide.
    Proceedings of the National Academy of Sciences 114 (2017) 11428. [Abstract] [PDF version]
  2. Timr S., Pleskot R., Kadlec J., Kohagen M., Magarkar A., Jungwirth P.:
    Membrane Binding of Recoverin: From Mechanistic Understanding to Biological Functionality.
    ACS Central Science 3 (2017) 868. [Abstract] [PDF version]
  3. Palivec V., Viola C. M., Kozák M., Ganderton T.R., Křížková K., Turkenburg J.P., Halušková P., Žáková L., Jiráček J., Jungwirth P., Brzozowski A.M.:
    Computational and Structural Evidence for Neurotransmittermediated Modulation of the Oligomeric States of Human Insulin in Storage Granules.
    Journal of Biological Chemistry 292 (2017) 8342. [Abstract] [PDF version]
  4. Javanainen M., Melcrová A., Magarkar A., Jurkiewicz P., Hof M., Jungwirth P., Martinez-Seara H.:
    Two Cations Two Mechanisms: Interactions of Sodium and Calcium with Zwitterionic Lipid Membranes.
    Chemical Communications 53 (2017) 5380. [Abstract] [PDF version]
  5. Pasquier C., Vazdar M., Forsman J., Jungwirth P., Lund M.:
    Anomalous Protein-Protein Interactions in Multivalent Salt Solution.
    Journal of Physical Chemistry B 121 (2017) 3000. [Abstract] [PDF version]
  6. Licari G., Cwiklik L., Jungwirth P., Vauthey E.:
    Exploring Fluorescent Dyes at Biomimetic Interfaces with Second Harmonic Generation and Molecular Dynamics.
    Langmuir 33 (2017) 3373. [Abstract] [PDF version]
  7. Duboue-Dijon E., Mason P.E., Fischer H.E., Jungwirth P.:
    Changes in the Hydration Structure of Imidazole upon Protonation: Neutron Scattering and Molecular Simulations.
    Journal of Chemical Physics 146 (2017) 185102. [Abstract] [PDF version]
  8. Pluhařová E., Laage D., Jungwirth P.:
    Size and Origins of Long-Range Orientational Water Correlations in Dilute Aqueous Salt Solutions.
    Journal of Physical Chemistry Letters 8 (2017) 2031. [Abstract] [PDF version]
  9. Bilkova E., Pleskot R., Rissanen S., Sun S., Czogalla A., Cwiklik L., Rog T., Vattulainen I., Cremer P.S.,, Jungwirth P., Coskun U.:
    Calcium Directly Regulates Phosphatidylinositol 45-Bisphosphate Headgroup Conformation and Recognition.
    Journal of the American Chemical Society 139 (2017) 4019. [Abstract] [PDF version]
  10. Okur H.I., Hladílková J., Rembert K.B., Cho Y., Heyda J., Dzubiella J., Cremer P.S., Jungwirth P.:
    Beyond the Hofmeister Series: Ion Specific Effects on Proteins and Their Biological Functions.
    Journal of Physical Chemistry B (Feature Article) 121 (2017) 1997. [Abstract] [PDF version]
  11. Riedlová K., Nekardova M., Kacer P., Syslová K., Vazdar M., Jungwirth P., Kudová E., Cwiklik L.:
    Distributions of therapeutically promising neurosteroids in cellular membranes.
    Chemistry and Physics of Lipids 203 (2017) 78. [Abstract] [PDF version]
  12. Heyda J., Okur H. I., Hladílková J., Rembert K. B., Hunn W., Yang T., Dzubiella J., Jungwirth P., Cremer P.S.:
    Guanidinium can both Cause and Prevent the Hydrophobic Collapse of Biomacromolecules.
    Journal of the American Chemical Society 139 (2017) 863. [Abstract] [PDF version]
  13. Magarkar A., Jurkiewicz P., Allolio Ch., Hof M., Jungwirth P.:
    Increased Binding of Calcium Ions at Positively Curved Phospholipid Membranes.
    Journal of Physical Chemistry Letters 8 (2017) 518. [Abstract] [PDF version]
  14. Melcrová A., Pokorná S., Pullanchery S., Kohagen M., Jurkiewicz P., Hof M., Jungwirth P., Cremer P.S.:
    The Complex Nature of Calcium Cation Interactions with Phospholipid Bilayers.
    Scientific Reports 6 (2016) 38035. [Abstract] [PDF version]
  15. Mason P., Buttersack T., Bauerecker S., Jungwirth P.:
    A Non-Exploding Alkali Metal Drop on Water: From Blue Solvated Electrons to Bursting Molten Hydroxide.
    Angewandte Chemie International Edition 55 (2016) 13019. [Abstract] [PDF version]
  16. Robison A.D., Sun S., Poyton M.F., Johnson G.A., Pellois J.-P., Jungwirth P., Vazdar M., Cremer P.S.:
    Polyarginine Interacts More Strongly and Cooperatively than Polylysine With Phospholipid Bilayers.
    Journal of Physical Chemistry B 120 (2016) 9287. [Abstract] [PDF version]
  17. Melcr J., Bonhenry D., Timr S., Jungwirth P.:
    Transmembrane Potential Modeling: Comparison between Methods of Constant Electric Field and Ion Imbalance.
    Journal of Chemical Theory and Computation 12 (2016) 2418. [Abstract] [PDF version]
  18. Jungwirth P.:
    Why Does Sodium Explode in Water (in Czech)?
    Chemické listy 110 (2016) 330. [Abstract] [PDF version]
  19. Pluhařová E., Baer M.D., Schenter G.K., Jungwirth P., Mundy C.J.:
    Dependence of the Rate of LiF Ion-Pairing on the Description of Molecular Interactions.
    Journal of Physical Chemistry B 120 (2016) 1749. [Abstract] [PDF version]
  20. Kohagen M., Mason P.E., Jungwirth P.:
    Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering.
    Journal of Physical Chemistry B 120 (2016) 1454. [Abstract] [PDF version]
  21. Allolio C., Baxova K., Vazdar M., Jungwirth P.:
    Guanidinium Pairing Facilitates Membrane Translocation.
    Journal of Physical Chemistry B 120 (2016) 143. [Abstract] [PDF version]
  22. Timr. S., Brabec J., Bondar A., Ryba T., Železný M., Lazar J., Jungwirth P.:
    Nonlinear Optical Properties of Fluorescent Dyes Allow for Accurate Determination of Their Molecular Orientations in Phospholipid Membranes.
    Journal of Physical Chemistry B 119 (2015) 9706. [Abstract] [PDF version]
  23. Pluhařová E., Slavíček P., Jungwirth P.:
    Modeling Photoionization of Aqueous DNA and its Components.
    Accounts of Chemical Research 48 (2015) 1209. [Abstract] [PDF version]
  24. Hladílková J., Fischer H.E., Jungwirth P., Mason P.E.:
    Hydration of Hydroxyl and Amino Groups Examined by Molecular Dynamics and Neutron Scattering.
    Journal of Physical Chemistry B 119 (2015) 6357. [Abstract] [PDF version]
  25. Karilainen T., Timr S., Vattulainen I., Jungwirth P.:
    Oxidation of Cholesterol Does Not Alter Significantly its Uptake into High Density Lipoprotein Particles.
    Journal of Physical Chemistry B 119 (2015) 4594. [Abstract] [PDF version]
  26. Jungwirth P.:
    Biological Water or Rather Water in Biology?
    Journal of Physical Chemistry Letters (Viewpoint) 6 (2015) 2449. [PDF version]
  27. Pleskot R., Cwiklik L., Jungwirth P., Zarsky V., Potocky M.:
    Membrane targeting of the yeast exocyst complex.
    Biochimica et Biophysica Acta - Biomembranes 1848 (2015) 1481. [Abstract] [PDF version]
  28. Kohagen M., Pluhařová E., Mason P.E., Jungwirth P.:
    Exploring Ion-Ion Interactions in Aqueous Solutions by a Combination of Molecular Dynamics and Neutron Scattering.
    Journal of Physical Chemistry Letters (Perspective) 6 (2015) 1563. [Abstract] [PDF version]
  29. Kulig W., Olzynska A., Jurkiewicz P., Kantola A. M., Komulainen S., Manna M., Pourmousa M., Vazdar M., Cwiklik L., Rog T., Khelashvili G., Harries D., Telkki V.-V., Hof M., Vattulainen I., Jungwirth P.:
    Cholesterol under Oxidative Stress - How Lipid Membranes Sense Oxidation as Cholesterol is Being Replaced by Oxysterols.
    Free Radical Biology and Medicine 84 (2015) 30. [Abstract] [PDF version]
  30. Mason P., Uhlig F., Vanek V., Buttersack T., Bauerecker S., Jungwirth P.:
    Coulomb Explosion during the Early Stages of the Reaction of Alkali Metals with Water.
    Nature Chemistry 7 (2015) 250. [Abstract] [PDF version]
  31. Kulig W., Jurkiewicz P., Olzynska A., Tynkkynen J., Javanainen M., Manna M., Rog T., Hof M., Vattulainen I., Jungwirth P.:
    Experimental Determination and Computational Interpretation of Biophysical Properties of Lipid Bilayers enriched by Cholesteryl Hemisuccinate.
    Biochimica et Biophysica Acta - Biomembranes 1848 (2015) 422. [Abstract] [PDF version]
  32. Pluhařová E., Schroeder C., Seidel R., Bradforth S.E., Winter B., Faubel M., Slavíček P., Jungwirth P.:
    Oxidation Half-Reaction of Aqueous Nucleosides and Nucleotides via Photoelectron Spectroscopy Augmented by Ab Initio Calculations.
    Journal of the American Chemical Society 137 (2015) 201. [Abstract] [PDF version]
  33. Palivec V., Pluhařová E., Unger I., Winter B., Jungwirth P.:
    DNA Lesion Can Facilitate Base Ionization: Vertical Ionization Energies of Aqueous 8-Oxoguanine and its Nucleoside and Nucleotide.
    Journal of Physical Chemistry B 118 (2014) 13833. [Abstract] [PDF version]
  34. Kohagen M., Lepšík M., Jungwirth P.:
    Calcium Binding to Calmodulin by Molecular Dynamics with Effective Polarization.
    Journal of Physical Chemistry Letters 5 (2014) 3464. [Abstract] [PDF version]
  35. Pokorná S., Jurkiewicz P., Vazdar N., Cwiklik L., Jungwirth P., Hof M.:
    Does fluoride disrupt hydrogen bond network in cationic lipid bilayer? Time-dependent fluorescence shift of Laurdan and MD simulations.
    Journal of Chemical Physics 141 (2014) 22D512. [Abstract] [PDF version]
  36. Jungwirth P.:
    Ions at Biological Interfaces.
    Encyclopedia of Applied Electrochemistry, Springer Berlin, 2014, p. 1131. [PDF version]
  37. Stetter F.W.S., Cwiklik L., Jungwirth P., Hugel T.:
    Single Lipid Extraction: The Anchoring Strength of Cholesterol in Liquid-Ordered and Liquid-Disordered Phases.
    Biophysical Journal 107 (2014) 1167. [Abstract] [PDF version]
  38. Mládková J., Hladílková J., Diamond C. E., Tryon K., Yamada K., Garrow T. A., Jungwirth P., Koutmos M., Jiracek J.:
    Specific Potassium Ion Interactions Facilitate Homocysteine Binding to Betainehomocysteine S-Methyltransferase.
    Proteins: Structure Function and Bioinformatics 82 (2014) 2552. [Abstract] [PDF version]
  39. Pluhařová E., Baer M. D., Mundy C. J., Schmidt B., Jungwirth P.:
    Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics.
    Journal of Physical Chemistry Letters 5 (2014) 2235. [Abstract] [PDF version]
  40. Savolainen J., Uhlig F., Ahmed S., Hamm P., Jungwirth P.:
    Direct Observation of the Collapse of the Delocalized Excess Electron in Water.
    Nature Chemistry 6 (2014) 697. [Abstract] [PDF version]
  41. Werner J., Wernersson E., Ekholm V., Ottosson N., Ohrwall G., Heyda J., Persson I., Soderstrom J., Jungwirth P., Bjorneholm O.:
    The Surface Behavior of Hydrated Guanidinium and Ammonium Ions: A Comparative Study by Photoelectron Spectroscopy and Molecular Dynamics.
    Journal of Physical Chemistry B 118 (2014) 7119. [Abstract] [PDF version]
  42. Jungwirth P.:
    Molecules and Ions in Motion: Computer Simulations of Biochemical and Biophysical Processes (in Czech).
    Chemické listy 108 (2014) 278. [Abstract] [PDF version]
  43. Kohagen M., Mason P.M., Jungwirth P.:
    Accurate Description of Calcium Solvation in Concentrated Aqueous Solutions.
    Journal of Physical Chemistry B 118 (2014) 7902. [Abstract] [PDF version]
  44. Cremer P.S., Jungwirth P.:
    Beyond Hofmeister (Commentary).
    Nature Chemistry 6 (2014) 261. [Abstract] [PDF version]
  45. Uhlig F., Herbert J.M., Coons M.P., Jungwirth P.:
    Optical Spectroscopy of the Bulk and Interfacial Hydrated Electron from Ab Initio Calculations.
    Journal of Physical Chemistry A 118 (2014) 7507. [Abstract] [PDF version]
  46. Křížek T., Kubíčková A., Hladílková J., Coufal P., Heyda J., Jungwirth P.:
    Electrophoretic mobilities of neutral analytes and markers in aqueous solutions of Hofmeister salts.
    Electrophoresis 35 (2014) 617. [Abstract] [PDF version]
  47. Vácha R., Uhlig F., Jungwirth P.:
    Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact With Experiment.
    Advances in Chemical Physics 155 (2014) 69. [Abstract] [PDF version]
  48. Kulig W., Tynkkynen J., Javanainen M., Manna M., Rog T., Vattulainen I., Jungwirth P.:
    How well does cholesteryl hemisuccinate mimic cholesterol in saturated phospholipid bilayers?
    Journal of Molecular Modeling 20 (2014) 2121. [Abstract] [PDF version]
  49. Timr S., Bondar A., Cwiklik L., Steft M., Hof M., Vazdar M., Lazar J., Jungwirth P.:
    Accurate Determination of the Orientational Distribution of a Fluorescent Molecule in a Phospholipid Membrane.
    Journal of Physical Chemistry B 118 (2014) 855. [Abstract] [PDF version]
  50. Pluhařová E., Fischer H.E., Mason P.E., Jungwirth P.:
    Hydration of the Chloride Ion in Concentrated Aqueous Solutions using Neutron Scattering and Molecular Dynamics.
    Molecular Physics 112 (2014) 1230. [Abstract] [PDF version]
  51. Hladílková J., Prokop Z., Chaloupková R., Damborský J., Jungwirth P.:
    Release of Halide Ions from the Buried Active Site of the Haloalkane Dehalogenase LinB Revealed by Stopped-Flow Fluorescence Analysis and Free Energy Calculations.
    Journal of Physical Chemistry B 117 (2013) 14329. [Abstract] [PDF version]
  52. Jungwirth P.:
    Hofmeister Series of Ions: A Simple Theory of a Not So Simple Reality (Editorial).
    Journal of Physical Chemistry Letters 4 (2013) 4258. [PDF version]
  53. Stirnemann G., Wernersson E., Jungwirth P., Laage D.:
    Mechanisms of Acceleration and Retardation of Water Dynamics by Ions.
    Journal of the American Chemical Society 135 (2013) 11824. [Abstract] [PDF version]
  54. Pluhařová E., Maršálek O., Schmidt B., Jungwirth P.:
    Ab Initio Molecular Dynamics Approach to a Quantitative Description of Ion Pairing in Water.
    Journal of Physical Chemistry Letters 4 (2013) 4177. [Abstract] [PDF version]
  55. Hladílková J., Heyda J., Rembert K.B., Okur H.I., Kurra Y., Liu W.R., Hilty C., Cremer P. S., Jungwirth P.:
    Effects of End-Group Termination on Salting-Out Constants for Triglycine.
    Journal of Physical Chemistry Letters 4 (2013) 4069. [Abstract] [PDF version]
  56. Pluhařová E., Schroeder C., Seidel R., Bradforth S.E., Winter B., Faubel M., Slavíček P., Jungwirth P.:
    Unexpectedly Small Effect of the DNA Environment on Vertical Ionization Energies of Aqueous Nucleobases.
    Journal of Physical Chemistry Letters 4 (2013) 3766. [Abstract] [PDF version]
  57. Vazdar M., Wernersson E., Khabiri M., Cwiklik L., Jurkiewicz P., Hof M., Kolusheva S., Jelinek R., Jungwirth P.:
    Aggregation of Oligoarginines at Phospholipid Membranes: Molecular Dynamics Simulations Time-Dependent Fluorescence Shift and Biomimetic Colorimetric Assays.
    Journal of Physical Chemistry B 117 (2013) 11530. [Abstract] [PDF version]
  58. Paterová J., Rembert K., Heyda J., Kurra Y., Okur H. I., Liu W.R., Hilty C., Cremer P.S., Jungwirth P.:
    Reversal of the Hofmeister Series: Specific Ion Effects on Peptides.
    Journal of Physical Chemistry B 117 (2013) 8150. [Abstract] [PDF version]
  59. Uhlig F., Jungwirth P.:
    Embedded Cluster Models for Reactivity of the Hydrated Electron.
    Zeitschrift fuer physikalische Chemie 227 (2013) 1583. [Abstract] [PDF version]
  60. Stěpánková V., Paterová J., Damborsky J., Jungwirth P., Chaloupkova R., Heyda J.:
    Cation Specific Effects on Enzymatic Catalysis Driven by Interactions at the Tunnel Mouth.
    Journal of Physical Chemistry B 117 (2013) 6394. [Abstract] [PDF version]
  61. Pluhařová E., Mason P. E., Jungwirth P.:
    Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions.
    Journal of Physical Chemistry A 117 (2013) 11766. [Abstract] [PDF version]
  62. Uhlig F., Maršálek O., Jungwirth P.:
    Electron at the Surface of Water: Dehydrated or Not?
    Journal of Physical Chemistry Letters 4 (2013) 338. [Abstract] [PDF version] [Correction]
  63. Vazdar M., Jungwirth P., Mason P.E.:
    Aqueous Guanidinium-Carbonate Interactions by Molecular Dynamics and Neutron Scattering: Relevance to Ion-Protein Interactions.
    Journal of Physical Chemistry B 117 (2013) 1844. [Abstract] [PDF version]
  64. Pluhařová E., Maršálek O., Schmidt B., Jungwirth P.:
    Peptide salt bridge stability: From gas phase via microhydration to bulk water simulations.
    Journal of Chemical Physics 137 (2012) 185101. [Abstract] [PDF version]
  65. Pluhařová E., Oncak M., Seidel R., Schroeder C., Schroeder W., Winter B., Bradforth S.E., Jungwirth P., Slavíček P.:
    Transforming Anion Instability into Stability: Contrasting Photoionization of Three Protonation Forms of the Phosphate Ion upon Moving into Water.
    Journal of Physical Chemistry B 116 (2012) 13254. [Abstract] [PDF version]
  66. Uhlig F., Maršálek O., Jungwirth P.:
    Unraveling the Complex Nature of the Hydrated Electron.
    Journal of Physical Chemistry Letters 3 (2012) 3071. [Abstract] [PDF version] [Correction]
  67. Bardhan J., Jungwirth P., Makowski L.:
    Affine-Response Model of Molecular Solvation of Ions: Accurate Predictions of Asymmetric Charging Free Energies.
    Journal of Chemical Physics 137 (2012) 124101. [Abstract] [PDF version]
  68. Vazdar M., Pluhařová E., Mason P. E., Vácha R., Jungwirth P.:
    Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization.
    Journal of Physical Chemistry Letters 3 (2012) 2087. [Abstract] [PDF version]
  69. Vazdar M., Uhlig F., Jungwirth P.:
    Like-Charge Ion Pairing in Water: An ab Initio Molecular Dynamics Study of Aqueous Guanidinium Cations.
    Journal of Physical Chemistry Letters 3 (2012) 2021. [Abstract] [PDF version]
  70. Buchholz M., Goletz C.-M., Grossmann F., Schmidt B., Heyda J., Jungwirth P.:
    Semiclassical Hybrid Approach to Condensed Phase Molecular Dynamics: Application to the I2Kr17 Cluster.
    Journal of Physical Chemistry A 116 (2012) 11199. [Abstract] [PDF version]
  71. Mason P.E., Wernersson E., Jungwirth P.:
    Accurate Description of Aqueous Carbonate Ions: An Effective Polarization Model Verified by Neutron Scattering.
    Journal of Physical Chemistry B 116 (2012) 8145. [Abstract] [PDF version]
  72. Jurkiewicz P., Olzynska A., Cwiklik L., Conte E., Jungwirth P., Megli F.M., Hof. M., Biophysics of lipid bilayers containing oxidatively modified phospholipids: Insights from fluorescence and EPR experiments and from MD simulations.
    Biochimica at Biophysica Acta - Biomembranes 1818 (2012) 2388. [Abstract] [PDF version]
  73. Rembert K., Paterová J., Heyda J., Hilty C., Jungwirth P., Cremer P.S.:
    The Molecular Mechanisms of Ion-Specific Effects on Proteins.
    Journal of the American Chemical Society 134 (2012) 10039. [Abstract] [PDF version]
  74. Pegado L., Maršálek O., Jungwirth P., Wernersson E.:
    Solvation and Ion-Pairing Properties of the Aqueous Sulfate Anion:Explicit versus Effective Electronic Polarization.
    Physical Chemistry Chemical Physics 14 (2012) 10248. [Abstract] [PDF version]
  75. Vazdar M., Jurkiewicz P., Hof M., Jungwirth P., Cwiklik L.:
    Behavior of 4-hydroxynonenal in Phospholipid Membranes.
    Journal of Physical Chemistry B 116 (2012) 6411. [Abstract] [PDF version]
  76. Kubíčková A., Křížek T., Coufal P., Vazdar M., Wernersson E., Jungwirth P.:
    Overcharging in Biological Systems: Reversal of Electrophoretic Mobility of Aqueous Polyaspartate by Multivalent Cations.
    Physical Review Letters 108 (2012) 186101. [Abstract] [PDF version]
  77. Wernersson E., Heyda J., Kubíčková A., Křížek T., Coufal P., Jungwirth P.:
    Counterion Condensation in Short Cationic Peptides: Limiting Mobilities Beyond the Onsager-Fuoss Theory.
    Electrophoresis 33 (2012) 981. [Abstract] [PDF version]
  78. Maršálek O., Uhlig F., VandeVondele J., Jungwirth P.:
    Structure Dynamics and Reactivity of Hydrated Electrons by Ab Initio Molecular Dynamics.
    Accounts of Chemical Research 45 (2012) 23. [Abstract] [PDF version]
  79. Vácha R., Maršálek O., Willard A.P., Bonthuis D.J., Netz R.R., Jungwirth P.:
    Charge Transfer between Water Molecules As the Possible Origin of the Observed Charging at the Surface of Pure Water.
    Journal of Physical Chemistry Letters 3 (2012) 107. [Abstract] [PDF version]
  80. Jurkiewicz P., Cwiklik L., Jungwirth P., Hof M.:
    Lipid hydration and mobility: An interplay between fluorescence solvent relaxation experiments and molecular dynamics simulations.
    Biochimie 94 (2012) 26. [Abstract] [PDF version]
  81. Jurkiewicz P., Cwiklik L., Vojtíšková A., Jungwirth P., Hof. M.:
    Structure Dynamics and Hydration of POPC/POPS Bilayers Suspended in NaCl KCl and CsCl Solutions.
    Biochimica at Biophysica Acta - Biomembranes 1818 (2012) 609. [Abstract] [PDF version]
  82. Gladich I., Pfalzgraff W., Maršálek O., Jungwirth P., Roeselová M., Neshyba S.:
    Arrhenius analysis of anisotropic surface self-diffusion on the prismatic facet of ice.
    Physical Chemistry Chemical Physics 13 (2011) 19960. [Abstract] [PDF version]
  83. Uhlig F., Maršálek O., Jungwirth P.:
    From a localized H3O radical to a delocalized H3O...e solvent-separated pair by sequential hydration.
    Physical Chemistry Chemical Physics 13 (2011) 14003. [Abstract] [PDF version]
  84. Maršálek O., Elles C.E., Pieniazek P.A., Pluhařová E., VandeVondele J., Bradforth S.E, Jungwirth P.:
    Chasing charge localization and chemical reactivity following photoionization in liquid water.
    Journal of Chemical Physics 135 (2011) 224510. [Abstract] [PDF version]
  85. Vazdar M., Vymetal J., Heyda J., Vondrášek J., Jungwirth P.:
    Like-Charge Guanidinium Pairing from Molecular Dynamics and Ab Initio Calculations.
    Journal of Physical Chemistry A 115 (2011) 11193. [Abstract] [PDF version]
  86. Lis M., Wizert A., Przybylo M., Langner M., Swiatek J., Jungwirth P., Cwiklik L.:
    The effect of lipid oxidation on the water permeability of phospholipids bilayers.
    Physical Chemistry Chemical Physics 13 (2011) 17555. [Abstract] [PDF version]
  87. Volinski R., Cwiklik L., Jurkiewicz P., Hof. M., Jungwirth P., Kinnunen P.K.J.:
    Oxidized Phosphatidylcholines Facilitate Phospholipid Flip-Flop in Liposomes.
    Biophysical Journal 101 (2011) 1376. [Abstract] [PDF version]
  88. Wernersson E., Heyda J., Vazdar M., Lund M., Mason P.E., Jungwirth P.:
    Orientational Dependence of the Affinity of Guanidinium Ions to the Water Surface.
    Journal of Physical Chemistry B 115 (2011) 12521. [Abstract] [PDF version]
  89. Jungwirth P.:
    Water's wafer-thin surafce.
    Nature (Research News & Views) 474 (2011) 168. [Abstract] [PDF version]
  90. Heyda J., Kožíšek M., Bednárová L., Thomson G., Konvalinka J., Vondrášek J., Jungwirth P.:
    Urea and guanidinium induced denaturation of a Trp-cage miniprotein.
    Journal of Physical Chemistry B 115 (2011) 8910. [Abstract] [PDF version]
  91. Kubíčková A., Křížek T., Coufal P., Wernersson E., Heyda J., Jungwirth P.:
    Guanidinium cations pair with positively charged arginine side chains in water. Mobility of Polyarginine and Polylysine.
    Journal of Physical Chemistry Letters 2 (2011) 1387. [Abstract] [PDF version]
  92. Vácha R., Rick S.W., Jungwirth P., de Beer A.G.F., de Aguiar H.B., Samson J.-S., Roke S.:
    The orientation and charge of water at the hydrophobic oil droplet-water interface.
    Journal of the American Chemical Society 133 (2011) 10204. [Abstract] [PDF version]
  93. Liu Y., Minofar B., Desyaterik Y., Dames E., Zhu Z., Cain J. P., Hopkins R.J, Gilles M., Wang H., Jungwirth P., Laskin A.:
    Internal Structure Hygroscopic and Reactive Properties of Mixed Sodium Methanesulfonate - Sodium Chloride Particles.
    Physical Chemistry Chemical Physics 13 (2011) 11846. [Abstract] [PDF version]
  94. Černušák I., Federic J., Jungwirth P., Uhlár M.:
    Effects of Micro-Hydration in Proton Transfer from H2S.NO Complex to Water: Ab Initio and Molecular Dynamics Study.
    Collection of Czechoslovak Chemical Communication 76 (2011) 585. [Abstract] [PDF version]
  95. Miller A.E., Petersen P.B., Hollars C.W., Saykally R.J., Heyda J., Jungwirth P.:
    Behavior of Beta Amyloid 1-16 at the Air-Water Interface at Varying pH by Nonlinear Spectroscopy and Molecular Dynamics Simulations.
    Journal of Physical Chemistry A 115 (2011) 5873. [Abstract] [PDF version]
  96. Dempsey C.E., Mason P.E., Jungwirth P.:
    Complex Ion Effects on Polypeptide Conformational Stability: Chloride and Sulfate Salts of Guanidinium and Tetrapropylammonium.
    Journal of the American Chemical Society (Communication) 133 (2011) 7300. [Abstract] [PDF version]
  97. Takahashi H., Maruyama K., Karino Y., Morita A., Nakano M., Jungwirth P., Matubayasi N.:
    Energetic Origin of Proton Affinity to the Air/Water Interface.
    Journal of Physical Chemistry B 115 (2011) 4745. [Abstract] [PDF version]
  98. Ottosson N., Cwiklik L., Soderstrom J., Bjorneholm O., Ohrwall G., Jungwirth P.:
    Increased Propensity of I-aq for the Water Surface in Non-Neutral Solutions: Implications for the Interfacial Behavior of H3Oaq and OHaq.
    Journal of Physical Chemistry Letters 2 (2011) 972. [Abstract] [PDF version]
  99. Petrov M., Cwiklik L., Jungwirth P.:
    Interactions of molecular ions with model phospholipid membranes.
    Collection of Czechoslovak Chemical Communication 76 (2011) 695. [Abstract] [PDF version]
  100. Paterová J., Heyda J., Jungwirth P., Shaffer C.J., Revesz A., Zins E.L., Schroeder D.:
    Microhydration of the Magnesium(II) Acetate Cation in the Gas Phase.
    Journal of Physical Chemistry A 115 (2011) 6813. [Abstract] [PDF version]
  101. Jungwirth P.:
    Salt Water Proteins and Franz Hofmeister (in Czech).
    Vesmír 90 (2011) 227. [PDF version]
  102. Pluhařová E., Jungwirth P., Bradforth S. E., Slavíček P.:
    Ionization of Purine Tautomers in Nucleobases Nucleosides and Nucleotides: From the Gas Phase to the Aqueous Environment.
    Journal of Physical Chemistry B 115 (2011) 1294. [Abstract] [PDF version]
  103. Jagoda-Cwiklik B., Cwiklik L., Jungwirth P.:
    Behavior of the Eigen form of hydronium at the air/water interface.
    Journal of Physical Chemistry A 115 (2011) 5881. [Abstract] [PDF version]
  104. Maršálek O., Uhlig F., Jungwirth P.:
    Electrons in Cold Water Clusters: An ab Initio Molecular Dynamics Study of Localization and Metastable States.
    Journal of Physical Chemistry C 114 (2010) 20489. [Abstract] [PDF version]
  105. Wernersson E., Jungwirth P.:
    The Effect of Water Polarizability on the Properties of Solutions of Polyvalent Ions: Simulations of Aqueous Sodium Sulfate with Different Force Fields.
    Journal of Chemical Theory and Computation 6 (2010) 3233. [Abstract] [PDF version]
  106. Mason P.E., Heyda J., Fischer H.E., Jungwirth P.:
    Specific interactions of ammonium functionalities in amino acids with aqueous fluoride and iodide.
    Journal of Physical Chemistry B 114 (2010) 13853. [Abstract] [PDF version]
  107. Vácha R., Horinek D., Buchner R., Winter B., Jungwirth P.:
    Comment on "An explanation for the charge on water.s surface" by A. Gray-Weale and J. K. Beattie Phys. Chem. Chem. Phys. 11 (2009 ) 10994.
    Physical Chemistry Chemical Physics 12 (2010) 14362. [Abstract][PDF version]
  108. Chen X., Minofar B., Jungwirth P., Allen H.:
    Interfacial molecular organization at aqueous solution surfaces of atmospherically relevant dimethylsulfoxide and methane sulfonic acid using sum frequency spectroscopy and computer simulations.
    Journal of Physical Chemistry B 114 (2010) 15546. [Abstract] [PDF version]
  109. Wernersson E., Heyda J., Kubíčková A., Křížek T., Coufal P., Jungwirth P.:
    Effect of Association with Sulfate on the Electrophoretic Mobility of Polyarginine and Polylysine.
    Journal of Physical Chemistry B 114 (2010) 11934. [Abstract] [PDF version]
  110. Heyda J., Lund M., Oncak M., Slavíček P., Jungwirth P.:
    Reversal of Hofmeister Ordering for Pairing of NH4 vs Alkylated Ammonium Cations with Halide Anions in Water.
    Journal of Physical Chemistry B 114 (2010) 10843. [Abstract] [PDF version]
  111. Maršálek O., Uhlig F., Frigato T., Schmidt B., Jungwirth P.:
    Dynamics of Electron Localization in Warm versus Cold Water Clusters.
    Physical Review Letters 114 (2010) 043002. [Abstract] [PDF version]
  112. Ottosson N., Heyda J., Wernersson E., Pokapanich W., Svensson S., Winter B., Ohrwall G., Jungwirth P., Bjorneholm O.:
    The influence of concentration on the molecular surface structure of simple and mixed aqueous electrolytes.
    Physical Chemistry Chemical Physics 12 (2010) 10693. [Abstract] [PDF version]
  113. Vácha R., Jurkiewicz P., Petrov M., Berkowitz, Bockmann R.A., Barucha-Kraszewska J., Hof M., Jungwirth P.:
    Mechanism of interaction of monovalent ions with phosphatidylcholine lipid membranes.
    Journal of Physical Chemistry B 114 (2010) 9504. [Abstract] [PDF version]
  114. Heyda J., Mason P. E., Jungwirth P.:
    Attractive interactions between sidechains of histidine-histidine and histidine-arginine based cationic dipeptides in water.
    Journal of Physical Chemistry B 114 (2010) 8744. [Abstract] [PDF version]
  115. Beranová L., Cwiklik L., Jurkiewicz P., Hof M., Jungwirth P.:
    Oxidation Changes Physical Properties of Phospholipid Bilayers: Fluorescence Spectroscopy and Molecular Simulations.
    Langmuir 26 (2010) 6140. [Abstract] [PDF version]
  116. Pluhařová E., Vrbka L., Jungwirth P.:
    The effect of surface pollution on homogeneous ice nucleation: A molecular dynamics study.
    Journal of Physical Chemistry C 114 (2010) 7831. [Abstract] [PDF version]
  117. Schröder D., Duchackova L., Jusinski I., Eckert-Maksic M., Heyda J., Tůma L., Jungwirth P.:
    Characterization of the Triple Ion [(CH3)4N . PF6 . (CH3)4N] in the Gas Phase.
    Chemical Physics Letters 490 (2010) 14. [Abstract] [PDF version]
  118. Cwiklik L., Jungwirth P.:
    Massive oxidation of phospholipid membranes leads to pore creation and bilayer disintegration.
    Chemical Physics Letters 486 (2010) 99. [Abstract] [PDF version]
  119. Heyda J., Vincent J. C., Tobias D. J., Dzubiella J., Jungwirth P.:
    Ion specificity at the peptide bond: Molecular dynamics simulations of N-methylacetamide in aqueous salt solutions.
    Journal of Physical Chemistry B 114 (2010) 1213. [Abstract] [PDF version]
  120. Lund M., Jagoda-Cwiklik B., Woodward C. E., Vácha R., Jungwirth P.:
    Dielectric Interpretation of Specificity of Ion Pairing in Water.
    Journal of Physical Chemistry Letters 1 (2010) 300. [Abstract] [PDF version]
  121. Maršálek O., Frigato T., VandeVondele J., Bradforth S. E., Schmidt B., Schuette C., Jungwirth P.:
    Hydrogen forms in water by proton transfer to a distorted electron.
    Journal of Physical Chemistry B 114 (2010) 915. [Abstract] [PDF version]
  122. Ottosson N., Faubel M., Bradforth S. E, Jungwirth P., Winter B.:
    Photoelectron spectroscopy of liquid water and aqueous solution: Electron effective attenuation lengths and emission-angle anisotropy.
    Journal of Electron Spectroscopy and Related Phenomena 177 (2010) 60. [Abstract] [PDF version]
  123. Lund M., Heyda J., Jungwirth P.:
    Ion binding to bio-molecules. in: Specific ion effects ed. Kunz W., World Scientific, 2010, 217. [PDF version]
  124. Vondrášek J., Mason P. E., Heyda J., Collins K.D., Jungwirth P.:
    The Molecular Origin of Like-Charge Arginine-Arginine Pairing in Water.
    Journal of Physical Chemistry B 113 (2009) 9041. [Abstract] [PDF version]
  125. Wang X.-B., Jagoda-Cwiklik B., Chi C., Xing X.-P., Zhou M., Jungwirth P., Wang L.-S.:
    Microsolvation of the acetate anion [CH3CO2(H2O)n, n = 1-3]: A photoelectron spectroscopy and ab initio computational study.
    Chemical Physics Letters 477 (2009) 41. [Abstract] [PDF version]
  126. Vácha R., Berkowitz M. L., Jungwirth P.:
    Molecular model of a cell plasma membrane with asymmetric multicomponent composion: Water permeation and ion effects.
    Biophysical Journal 96 (2009) 44493. [Abstract] [PDF version]
  127. Ottosson N., Vácha R., Aziz E.F., Pokapanich W., Eberhardt W., Svensson S., Ohrwall G., Jungwirth P., Bjorneholm O., Winter B.:
    Large variations in the propensity of aqueous oxychlorine anions for the solution/vapor interface.
    Journal of Chemical Physics 131 (2009) 124706. [Abstract] [PDF version]
  128. Slavíček P., Winter B., Faubel M., Bradforth S. E., Jungwirth P.:
    Ionization energies of aqueous nucleic acids: Photoelectron spectroscopy of pyrimidine nucleosides and ab initio calculations.
    Journal of the American Chemical Society 131 (2009) 6460. [Abstract] [PDF version]
  129. Winter B., Faubel M., Vácha R., Jungwirth P.:
    Behavior of hydroxide at the water/vapor interface.
    Chemical Physics Letters 474 (2009) 241. [Abstract] [PDF version]
  130. Heyda J., Pokorná J., Vrbka L., Vácha R., Jagoda-Cwiklik B., Konvalinka J., Jungwirth P., Vondrášek J.:
    Ion specific effects of sodium and potassium on the catalytic activity of HIV-1 protease.
    Physical Chemistry Chemical Physics 11 (2009) 7599. [Abstract] [PDF version]
  131. Jungwirth P.:
    Ions at Aqueous Interfaces.
    Faraday Discussions (Spiers Memorial Lecture) 141 (2009) 9. [Abstract] [PDF version]
  132. Neshyba S., Nugent E., Roeselová, Jungwirth P.:
    Molecular Dynamics Study of Ice-Vapor Interactions via the Quasi-Liquid Layer.
    Journal of Physical Chemistry C 113 (2009) 4597. [Abstract] [PDF version]
  133. Vácha R., Megyes T., Bako I., Pusztai I., Jungwirth P.:
    Benchmarking polarizable molecular dynamics simulations of aqueous sodium hydroxide by diffraction measurements.
    Journal of Physical Chemistry A 113 (2009) 4022. [Abstract] [PDF version]
  134. Vácha R., Siu S.W.I., Petrov M., Bockmann R.A., Barucha-Kraszewska J., Jurkiewicz P., Hof M., Berkowitz M.L., Jungwirth P.:
    Effects of alkali cations and halide anions on the DOPC lipid membrane.
    Journal of Physical Chemistry A 113 (2009) 7235. [Abstract] [PDF version]
  135. Vlachy N., Jagoda-Cwiklik B., Vácha R., Touraud D., Jungwirth P., Kunz W.:
    Hofmeister series and specific interactions of charged headgroups with aqueous ions.
    Advances in Colloid and Interface Science 146 (2009) 42. [Abstract] [PDF version]
  136. Heyda J., Hrobařík T., Jungwirth P.:
    Ion specific interactions between halides and basic amino acids in water.
    Journal of Physical Chemistry A 113 (2009) 1969. [Abstract] [PDF version]
  137. Mason P.E., Dempsey C.E., Vrbka L., Heyda J., John. W. Brady, Jungwirth P.:
    Specificity of Ion-Protein Interactions: Complimentary and Competitive Effects of Tetrapropylammonium Guanidinium Sulfate and Chloride Ions.
    Journal of Physical Chemistry B 113 (2009) 3227. [Abstract] [PDF version]
  138. Lund M., Jungwirth P.:
    Patchy proteins anions and Hofmeister series.
    Journal of Physics Condensed Matter 20 (2008) 494218. [Abstract] [PDF version]
  139. Mahiuddin S., Minofar B., Borah J.M., Das M.R., Jungwirth P.:
    Propensities of Oxalic Citric Succinic and Maleic Acids for the Aqueous Solution/Vapour Interface: Surface Tension Measurements and Molecular Dynamics Simulations.
    Chemical Physics Letters 462 (2008) 217. [Abstract] [PDF version]
  140. Mics Z., Kužel P., Jungwirth P., Bradforth S.E.:
    Photoionization of atmospheric gases studied by time-resolved terahertz spectroscopy.
    Chemical Physics Letters 465 (2008) 20. [Abstract] [PDF version]
  141. Lund M., Vrbka L., Jungwirth P.:
    Specific Ion Binding to Non-Polar Surface Patches of Proteins.
    Journal of the American Chemical Society 130 (2008) 11582. [Abstract] [PDF version]
  142. Cwiklik L., Kubisiak P., Kulig W., Jungwirth P.:
    Reactivity of a sodium atom in vibrationally excited water clusters: An ab initio molecular dynamics study.
    Chemical Physics Letters 460 (2008) 112. [Abstract] [PDF version]
  143. Ghosal S., Brown M.A., Krisch M.J., Bluhm H., Salmeron M., Jungwirth P., Hemminger J.C.:
    Ion partitioning at the liquid/vapor interface of a multi-component alkali halide solution: A model for aqueous sea salt aerosols.
    Journal of Physical Chemistry A 112 (2008) 12378. [Abstract] [PDF version]
  144. Vácha R., Horinek D., Berkowitz M.L., Jungwirth P.:
    Hydronium and hydroxide at the interface between water and hydrophobic media.
    Physical Chemistry Chemical Physics 10 (2008) 4975. [Abstract] [PDF version]
  145. Aziz E.F., Ottosson N., Eisebitt S., Jagoda-Cwiklik B., Vácha R., Jungwirth P., Winter B.:
    Cation-specific interactions with carboxylate in amino acid and acetate aqueous solutions: X-ray absorption and ab initio calculations.
    Journal of Physical Chemistry B 112 (2008) 12567. [Abstract] [PDF version]
  146. Lund M., Jungwirth P., Woodward C.E.:
    Ion Specific Protein Assembly and Hydrophobic Surface Forces.
    Physical Reviews Letters 100 (2008) 258105. [Abstract] [PDF version]
  147. Pluhařová E., Jungwirth P.:
    The onset of ion solvation by ab initio calculations: Comparison between water and methanol.
    Collection of Czechoslovak Chemical Communication 73 (2008) 733. [Abstract] [PDF version]
  148. Jagoda-Cwiklik B., Slavíček P., Nolting D., Winter B., Jungwirth P.:
    Ionization of Aqueous Cations: Photoelectron Spectroscopy and Ab Initio Calculations of Protonated Imidazole.
    Journal of Physical Chemistry B 112 (2008) 7355. [Abstract] [PDF version]
  149. Pieniazek P. A., VandeVondele J., Jungwirth P., Krylov A.I., Bradforth S.E.:
    Electronic Structure of the Water Dimer Cation.
    Journal of Physical Chemistry A 112 (2008) 6159. [Abstract] [PDF version]
  150. Vácha R., Zangi R., Engberts J.B.F.N., Jungwirth P.:
    Water Structuring and Hydroxide Ion Binding at the Interface between Water and Hydrophobic Walls of Varying Rigidity and van der Waals Interactions.
    Journal of Physical Chemistry C 112 (2008) 7689. [Abstract] [PDF version]
  151. Cwiklik L., Buck U., Kulig W., Kubisiak P., Jungwirth P.:
    A Sodium Atom in a Large Water Cluster: Electron Delocalization and Infrared Spectra.
    Journal of Chemical Physics 128 (2008) 154306. [Abstract] [PDF version]
  152. Vácha R., Cwiklik L., Rezac J., Hobza P., Jungwirth P., Valsaraj K., Bahr S., Kempter V.:
    Adsorption and Heterogeneous Reactions of Aromatic Hydrocarbons at Environmental Aqueous Surfaces.
    Journal of Physical Chemistry A 112 (2008) 4942. [Abstract] [PDF version]
  153. Jungwirth P.:
    Voda sama voda (Water water all around - review in Czech) .
    Chemické Listy 102 (2008) 227. [PDF version]
  154. Frigato T., VandeVondele J., Schmidt B., Schuette C., Jungwirth P.:
    Ab initio molecular dynamics simulation of a medium-sized water cluster anion: from an interior to a surface located excess electron via a delocalized state.
    Journal of Physical Chemistry A 112 (2008) 6125. [Abstract] [PDF version]
  155. Bauerecker S., Ulbig P., Buch V., Vrbka L., Jungwirth P.:
    Monitoring ice nucleation in pure and salty water via high speed imaging and computer simulations.
    Journal of Physical Chemistry C 112 (2008) 7631. [Abstract] [PDF version]
  156. Jagoda-Cwiklik B., Slavíček P., Cwiklik L., Nolting D., Winter B., Jungwirth P.:
    Ionization of imidazole in the gas phase microhydrated environments and in the aqueous solution.
    Journal of Physical Chemistry A 112 (2008) 3499. [Abstract] [PDF version]
  157. Siu S.W.I, Vácha R., Jungwirth P., Bockmann R.A.:
    Biomolecular simulations of membranes: Physical properties from different force fields.
    Journal of Chemical Physics 128 (2008) 125103. [Abstract] [PDF version]
  158. Lund M., Vácha R., Jungwirth P.:
    Specific Ion-Binding to Macromolecules: Effects of Hydrophobicity and Ion Pairing.
    Langmuir 24 (2008) 3387. [Abstract] [PDF version]
  159. Aziz E.F., Eisebitt S., Eberhard W., Cwiklik L., Jungwirth P.:
    Existence of extended oriented ion-hydroxide clusters in concentrated aqueous solution.
    Journal of Physical Chemistry B 112 (2008) 1262. [Abstract] [PDF version]
  160. Picálek J., Minofar B., Kolafa J., Jungwirth P.:
    Aqueous solutions of ionic liquids: Study of the solution/vapor interface using molecular dynamics simulations.
    Physical Chemistry Chemical Physics 10 (2008) 5765. [Abstract] [PDF version]
  161. Jungwirth P., Winter B.:
    Ions at aqueous interfaces: From water surface to hydrated proteins.
    Annual Reviews of Physical Chemistry 59 (2008) 343. [Abstract] [PDF version]
  162. Jagoda-Cwiklik B., Vácha R., Lund M., Srebro M., Jungwirth P.:
    Ion pairing as a possible clue for discriminating between sodium and potassium in biological and other complex environments.
    Journal of Physical Chemistry B 111 (2007) 14077. [Abstract] [PDF version]
  163. Vácha R., Buch V., Milet A., Devlin J.P., Jungwirth P.:
    Autoionization at the surface of neat water: Is the top layer pH neutral basic or acidic? (Invited Article) & Reply to Comment.
    Physical Chemistry Chemical Physics 9 (2007) 4736. [Abstract] [PDF version] Reply_Pdf version
  164. Vrbka L., Jungwirth P.:
    Molecular simulations of water freezing: Brine rejection and homogeneous nucleation. in
    Physics and Chemistry of Ice, ed. W. Kuhs, RSC Publishing London, 2007, pp. 627-634. [PDF version]
  165. Hoefft O., Kahnert U., Bahr S., Kempter V., Jungwirth P., Dang L.X.:
    Segregation of salt ions at amorphous solid and liquid surfaces. in
    Physics and Chemistry of Ice, ed. W. Kuhs, RSC Publishing London, 2007, pp. 217-223. [PDF version]
  166. Rulíšek L., Exner O., Cwiklik L., Jungwirth P., Stary I., Havlas Z.:
    On the convergence of the physico-chemical properties of [n]helicenes.
    Journal of Physical Chemistry C 111 (2007) 14948. [Abstract] [PDF version]
  167. Jagoda-Cwiklik B., Jungwirth P., Rulíšek L., Milko P., Roithová J., Lemaire J., Maitre P., Ortega J. M., Schroder D.:
    Micro-hydration of the MgNO3 cation in the gas phase.
    ChemPhysChem 8 (2007) 1629. [Abstract] [PDF version]
  168. Buch V., Milet A., Vácha R., Jungwirth P., Devlin J.P.:
    Water surface is acidic.
    Proceedings of the National Academy of Sciences 104 (2007) 7342. [Abstract] [PDF version]
  169. Jagoda-Cwiklik B., Wang X.-B., Woo H.-K, Yang J., Wang G.-J., Zhou M., Jungwirth P., Wang L.-S.:
    Microsolvation of the Dicyanamide Anion: [N(CN)2](H2O)n (n = 0-12)
    Journal of Physical Chemistry A 111 (2007) 7719. [Abstract] [PDF version]
  170. Cwiklik L., Andersson G., Dang L.X., Jungwirth P.:
    Segregation of inorganic ions at surfaces of polar non-aqueous liquids.
    ChemPhysChem 8 (2007) 1457. [Abstract] [PDF version]
  171. Minofar B., Jungwirth P., Das M.R., Kunz W., Mahiuddin S., Jungwirth P.:
    Propensity of Formate Acetate Benzoate and Phenolate for the Aqueous Solution/Vapour Interface: Surface Tension Measurements and Molecular Dynamics Simulations.
    Journal of Physical Chemistry C 111 (2007) 8242. [Abstract] [PDF version]
  172. Andersson G., Morgner H., Cwiklik L., Jungwirth P.:
    Anions of Alkali Halide Salts at Surfaces of Formamide Solutions: Concentration Depth Profiles and Surface Topography.
    Journal of Physical Chemistry C 111 (2007) 4379. [Abstract] [PDF version]
  173. Sykora J., Slavíček P., Jungwirth P., Baruch J., Hof M.:
    Time dependent Stokes shifts of fluorescent dyes in the hydrophobic backbone region of a phospholipid bilayer: Combination of fluorescence spectroscopy and ab initio calculations.
    Journal of Physical Chemistry B 111 (2007) 5869. [Abstract] [PDF version]
  174. Vrbka L., Jugwirth P.:
    Molecular dynamics simulations of freezing of water and salt solutions.
    Journal of Molecular Liquids 134 (2007) 64. [Abstract] [PDF version]
  175. Vrbka L., Vondrášek J., Jagoda-Cwiklik B., Vácha R., Jungwirth P.:
    Quantification and rationalization of the higher affinity of sodium over potassium to protein surface.
    Proceedings of the National Academy of Sciences 103 (2006) 15440. [Abstract] [PDF version]
  176. Vrbka L., Jungwirth P.:
    Homogeneous freezing of water starts in the subsurface.
    Journal of Physical Chemistry B 110 (2006) 18126. [Abstract] [PDF version]
  177. Wick C.D., Dang L.X., Jungwirth P.:
    Simulated surface potentials at the vapor-water interface for the KCl aqueous electrolyte solution.
    Journal of Chemical Physics 125 (2006) 024706. [Abstract] [PDF version]
  178. Wang X.-B., Woo H.-K, Jagoda-Cwiklik B., Jungwirth P., Wang L.-S.:
    First steps towards dissolution of NaSO4 by water.
    Physical Chemistry Chemical Physics 8 (2006) 4294. [Abstract] [PDF version]
  179. Vácha R., Jungwirth P., Chen J., Valsaraj K.:
    Adsorption of polycyclic aromatic hydrocarbons at the air-water interface: Molecular dynamics simulations and experimental atmospheric observations.
    Physical Chemistry Chemical Physics 8 (2006) 4461. [Abstract] [PDF version]
  180. Hoefft O., Borodin A., Kahnert U., Kempter V., Dang L.X., Jugwirth P.:
    Surface segregation of dissolved salt ions.
    Journal of Physical Chemistry B 110 (2006) 11971. [Abstract] [PDF version]
  181. Svozil D., Jugwirth P.:
    Cluster model for the ionic product of water: Accuracy and limitations of common density functional methods.
    Journal of Physical Chemistry A 110 (2006) 9194. [Abstract] [PDF version]
  182. Minofar B., Vácha R., Wahab A., Mahiuddin S., Kunz W., Jungwirth P.:
    Propensity for the air/water interface and ion pairing in magnesium acetate vs. magnesium nitrate solutions: Molecular dynamics simulations and surface tension measurements.
    Journal of Physical Chemistry B 110 (2006) 15939. [Abstract] [PDF version]
  183. Wang X.-B., Woo H.-K., Wang L.-S., Minofar B., Jugwirth P.:
    Determination of the Electron Affinity of the Acetyloxyl Radical (CH3COO) by Low Temperature Anion Photoelectron Spectroscopy and ab initio Calculations.
    Journal of Physical Chemistry A 110 (2006) 5047. [Abstract] [PDF version]
  184. Petrov M., Minofar B.,, Vrbka L., Jugwirth P., Koelsch P., Motschmann H.:
    Aqueous ionic and complementary zwitterionic soluble surfactants: Molecular dynamics simulations and sum frequency generation spectroscopy of the surfaces.
    Langmuir 22 (2006) 2498. [Abstract] [PDF version]
  185. Hrobařík T., Vrbka L., Jugwirth P.:
    Selected biologically relevant ions at the air/water interface: A comparative molecular dynamics study.
    Biophysical Chemistry 124 (2006) 238. [Abstract] [PDF version]
  186. Winter B., Faubel M., Hertel. I. V., Bradforth S. E., Jagoda-Cwiklik B., Cwiklik L., Jungwirth P.:
    Electron binding energies of hydrated H3O and OH: Photoelectron spectroscopy of aqueous acid and base solutions combined with electronic structure calculations.
    Journal of the American Chemical Society 128 (2006) 3864. [Abstract] [PDF version]
  187. Frigato T., Svozil D., Jugwirth P.:
    Valence and dipole bound anions of the thymine-water complex: ab initio characterization of the potential energy surfaces.
    Journal of Physical Chemistry A 110 (2006) 2916. [Abstract] [PDF version]
  188. Vrbka L., Jugwirth P., Baudiun P., Tourand D., Kunz W.:
    Specific ion effects at protein surfaces: A molecular dynamics study of bovine pancreatic trypsin inhibitor and horseradish peroxidase in selected salt solutions.
    Journal of Physical Chemistry B 110 (2006) 7036. [Abstract] [PDF version]
  189. Jungwirth P., Tobias D.J.:
    Specific ion effects at the air/water interface (Review) & Introduction to the Special Issue.
    Chemical Reviews 106 (2006) 1259. [Abstract] [PDF version] Introduction_Pdf version
  190. Vrbka L., Jungwirth P.:
    Brine rejection from freezing salt solutions: A molecular dynamics study.
    Physical Reviews Letters 95 (2005) 148501. [Abstract] [PDF version]
  191. Wahab A., Mahiuddin S., Hefter G., Kunz W., Minofar B., Jungwirth P.:
    Ultrasonic velocities densities viscosities electrical conductivities Raman spectra and molecular dynamics simulations of aqueous solutions of Mg(OAc)2 and Mg(NO3)2: Hofmeister effects and ion pair formation.
    Journal of Physical Chemistry B 109 (2005) 24108. [Abstract] [PDF version]
  192. Mics Z., Kadlec F., Kadlec C., Kužel P., Jungwirth P., Bradforth S.E., Apkarian V.A.:
    Nonresonant ionization of oxygen molecules by femtosecond pulses: plasma dynamics studied by time-resolved terahertz spectroscopy.
    Journal of Chemical Physics 123 (2005) 104310. [Abstract] [PDF version]
  193. Mucha M., Frigato T., Levering L., Allen H.C., Tobias D.J., Dang L.X., Jungwirth P.:
    A unified molecular picture of the surfaces of aqueous acid base and salt solutions. (Feature Article)
    Journal of Physical Chemistry B 109 (2005) 7617. [Abstract] [PDF version]
  194. Tůma L., Jeníček D., Jungwirth P.:
    Propensity of heavier halides for the water/vapor interface revisited using the Amoeba force field.
    Chemical Physics Letters 411 (2005) 70. [Abstract] [PDF version]
  195. Farnik M., Nahler N.H., Buck U., Slavíček P., Jungwirth P.:
    Photodissociation of HBr on the surface of Arn clusters at 193 nm.
    Chemical Physics 315 (2005) 161. [Abstract] [PDF version]
  196. Minofar B., Vrbka L., Mucha M., Jungwirth P., Yang X., Wang X.-B., Fu Y.-J., Wang L.-S.:
    Interior and Interfacial Aqueous Solvation of Benzene Dicarboxylate Dianions and Their Methylated Analogues: A Combined Molecular Dynamics and Photoelectron Spectroscopy Study.
    Journal of Physical Chemistry A 109 (2005) 5042. [Abstract] [PDF version]
  197. Petersen P.B., MuchaM., Jungwirth P., Saykally R.J.:
    Enhanced Concentration of Polarizable Anions at the Liquid Water Surface: SHG Spectroscopy and MD Simulations of Sodium Thiocyanide. (& Erratum.)
    Journal of Physical Chemistry B 109 (2005) 10915. [Abstract] [PDF version] Erratum PDF version
  198. Gopalakrishnan S., Jungwirth P., Tobias D.J., Aleen H.C.:
    Air-Liquid Interfaces of Aqueous Solutions Containing Ammonium and Sulfate: Spectroscopic and Molecular Dynamics Studies.
    Journal of Physical Chemistry B 109 (2005) 8861. [Abstract] [PDF version]
  199. Winter B., Weber R., Hertel. I. V., Faubel M., Jungwirth P., Brown E.C., Bradforth S.E.:
    Electron Binding Energies of Aqueous Alkali and Halide Ions: EUV Photoelectron Spectroscopy of Liquid Solutions and Combined ab initio and Molecular Dynamics Calculations.
    Journal of the American Chemical Society 127 (2005) 7203. [Abstract] [PDF version]
  200. Winter B., Weber R., Hertel. I.V., Faubel M., Vrbka L., Jungwirth P.:
    Effect of Bromide on the Interfacial Structure of Aqueous Tetrabutyl-Ammonium Iodide: Photoelectron Spectroscopy and Molecular Dynamics Simulations.
    Chemical Physics Letters 410 (2005) 222. [Abstract] [PDF version]
  201. Brown E.C., Mucha M., Jungwirth P., Tobias D.J.:
    Structure and vibrational spectrosopy of salt water/air interfaces: Predictions from classical molecular dynamics simulations.
    Journal of Physical Chemistry B 109 (2005) 7934. [Abstract] [PDF version]
  202. Němec H., Kadlec F., Kadlec C., Kužel P., Jungwirth P.:
    Ultrafast far-infrared dynamics probed by terahertz pulses: a fequency domain approach. II. Applications.
    Journal of Chemical Physics 122 (2005) 104504. [Abstract] [PDF version]
  203. Němec H., Kadlec F., Surendran S., Kužel P., Jungwirth P.:
    Ultrafast far-infrared dynamics probed by terahertz pulses: a fequency domain approach. I. Model systems.
    Journal of Chemical Physics 122 (2005) 104503. [Abstract] [PDF version]
  204. Svozil D., Frigato T., Havlas Z., Jungwirth P.:
    Ab initio electronic structure of thymine anions.
    Physical Chemistry Chemical Physics 7 (2005) 840. [Abstract] [PDF version]
  205. Jungwirth P., Rosenfeld D., Buch V.:
    A possible new molecular mechanism of thundercloud electrification.
    Atmospheric Research 76 (2005) 190. [Abstract] [PDF version]
  206. Minofar B., Mucha M., Jungwirth P., Yang X., Fu Y.-J., Wang X.-B., Wang L.-S.:
    Bulk vs. Interfacial Aqueous Solvation of Dicarboxylate Dianions.
    Journal of the American Chemical Society 126 (2004) 11691. [Abstract] [PDF version]
  207. Vrbka L., Jungwirth P.:
    Counter-Ion Effects and Interfacial Properties of Aqueous Tetrabutyl Ammonium Halide Solutions.
    Australian Journal of Chemistry 57 (2004) 1211. [Abstract] [PDF version]
  208. Winter B., Weber R., Schmidt P. M., Hertel. I. V., Faubel M., Vrbka L., Jungwirth P.:
    Molecular Structure of Surface Active Salt Solutions: Photoelectron spectroscopy and molecular dynamics simulations of aqueous tetrabutyl-ammonium iodide.
    Journal of Physical Chemistry B 108 (2004) 14558. [Abstract] [PDF version]
  209. Slavíček P., Jungwirth P:
    Photodissociation of hydrogen halides in a cryogenic rare gas environment: A complex approach to simulations of cluster experiments. In: Theory of chemical reaction dynamics, NATO Science Series II (Vol. 145), Lagana A., Lendvay G. (eds.), Kluwer, Amsterdam, 2004, p. 467. [Abstract] [Gzipped postscript]
  210. Svozil D., Havlas Z., Jungwirth P.:
    Electron binding to nucleic acid bases. Experimental and theoretical studies.
    Collection of Czechoslovak Chemical Communication 69 (2004) 1395. [Abstract] [PDF version]
  211. Ronen S., Nachtigallová D., Schmidt B., Jungwirth P.:
    Non-adiabatic chemical reaction triggered by electron photodetachment: An ab initio quantum dynamical study.
    Physical Review Letters 93 (2004) 048301. [Abstract] [PDF version]
  212. Sindelka M., Špirko V., Jungwirth P, Wang F., Mahalakshmi S., Jordan K.D.:
    Calculation of the Photodetachment Cross Sections of the HCN- and HNC-Dipole-bound Anions as Described by a One-Electron Drude Model.
    Journal of Chemical Physics 121 (2004) 1824. [Abstract] [PDF version]
  213. Vrbka L., Mucha M., Minofar B., Jungwirth P., Brown E.C., Tobias D.J.:
    Propensity of Soft Ions for the Air/Water Interface.
    Current Oppinion in Interface and Colloid Science 9 (2004) 67. [Abstract] [PDF version]
  214. Vácha R., Slavíček P., Mucha M., Finlayson-Pitts B.J., Jungwirth P.:
    Adsorption of atmospherically relevant gases at the air/water interface: Free energy profiles of aqueous solvation of N2, O2, O3, OH, H2O, HO2, and H2O2.
    Journal of Physical Chemistry A 108 (2004) 11573. [Abstract] [PDF version]
  215. Yang X., Kiran B., Wang X.-B.,Wang L.-S., Mucha M, Jungwirth P.:
    Solvation of the Azide Anion (N3) in Water Clusters and Aqueous Interfaces: A Combined Investigation by Photoelectron Spectroscopy Density Functional Calculations and Molecular Dynamics Simulations.
    Journal of Physical Chemistry A 108 (2004) 7820. [Abstract] [PDF version]
  216. Yang X., Fu Y.-J., Slavíček P., Mucha M, Jungwirth P., Wang L.-S.:
    Solvent-mediated folding of a doubly charged anion.
    Journal of the American Chemical Society 126 (2004) 876. [Abstract] [PDF version]
  217. Kadlec F., Kadlec C., Kužel P., Slavíček P., Jungwirth P.:
    Optical pump-terahertz probe spectroscopy of dyes in solutions: Probing the dynamics of liquid solvent or solid precipitate?
    Journal of Chemical Physics 120 (2004) 912. [Abstract] [PDF version]
  218. Slavíček P., Jungwirth P., Lewerenz M., Nahler N.H., Farnik M., Buck U.:
    Photodissociation of hydrogen iodide on the surface of large argon clusters: The orientation of the librational wavefunction and the scattering from the cluster cage.
    Journal of Chemical Physics 120 (2004) 4498. [Abstract] [Gzipped postscript]
  219. Mucha M., Hrobařík T., Jungwirth P.:
    Surface tension from molecular dynamics simulations: Adsorption at the gas-liquid interface.
    Israel Journal of Chemistry 43 (2003) 393. [Abstract] [PDF version]
  220. Slavíček P., Jungwirth P., Lewerenz M., Nahler N. H., Farnik M., Buck U.:
    Pick-up and photodissociation of hydrogen halides in floppy neon clusters.
    Journal of Physical Chemistry A 107 (2003) 7743. [Abstract] [PDF version]
  221. Salvador P., Curtis J.E., Tobias D.J., Jungwirth P.:
    Polarizability of the nitrate anion and its solvation at the air/water interface.
    Physical Chemistry Chemical Physics 5 (2003) 3752. [Abstract] [Word version]
  222. Nahler N. H., Baumfalk R., Buck U., Vach H., Slavíček P., Jungwirth P.:
    Photodissociation of HBr in and on Arn clusters: The role of the position of the molecule.
    Physical Chemistry Chemical Physics 5 (2003) 3394. [Abstract] [PDF version]
  223. Roeselová M., Jungwirth P, Tobias D.J., Gerber R.B.:
    Impact trapping and accomodation of hydroxyl radical and ozone at salt aerosol surfaces: A molecular dynamics study.
    Journal of Physical Chemistry B 107 (2003) 12690. [Abstract] [Gzipped postscript (without figures)]
  224. Jungwirth P., Buch V.:
    Van der Waals attraction and coalescence of aqueous salt nanodroplets.
    Collection of Czechoslovak Chemical Communication 68 (2003) 2283. [Abstract] [Gzipped postscript]
  225. Mucha M., Jungwirth P.:
    Salt crystallization from an evaporating aqueous solution by molecular dynamics simulations.
    Journal of Physical Chemistry B 107 (2003) 8271. [Abstract] [Word version]]
  226. Jungwirth P.:
    Aerosols and the chemistry of the atmosphere (in Czech).
    Vesmír 82 (2003) 196. [Word version]
  227. Jungwirth P.:
    Physical properties and atmospheric reactivity of aqueous sea salt micro-aerosols. in:
    Water in confining geometries (Cluster Physics Series). Buch V., Devlin J.P. (Eds.) Springer Verlag, 2003, p. 277. [Abstract] [Gzipped postscript (without figures)]
  228. Jungwirth P., Curtis J.E., Tobias D.J.:
    Polarizability and aqueous solvation of sulfate dianion.
    Chemical Physics Letters 367 (2003) 704. [Abstract] [Gzipped postscript]
  229. Jungwirth P., Gerber R.B., Ratner M.A: Quantum simulations of vibrational dephasing of molecules in a cryogenic environment: HArF in an Argon Cluster.
    Israel Journal of Chemistry 42 (2002) 157. [Abstract] [Gzipped postscript]
  230. Roeselová M., Mucha M., Schmidt B, Jungwirth P.:
    Quantum dynamics and spectroscopy of electron photodetachment in Cl...H2O and Cl...D2O complexes.
    Journal of Physical Chemistry A 106 (2002) 12229. [Abstract] [Gzipped postscript (without figures)]
  231. Sindelka M., Špirko V., Jungwirth P.:
    Electrons weakly bound to hydrogen bonded clusters: A pseudopotential model including dispersion interactions
    Journal of Chemical Physics 117 (2002) 5113. [Abstract] [Gzipped postscript]
  232. Jungwirth P., Tobias D.J.:
    Ions at the air/water interface. (Feature Article)
    Journal of Physical Chemistry B 106 (2002) 6361. [Abstract] [Gzipped postscript (without figures)]
  233. Bradforth S.E., Jungwirth P.:
    The excited states of iodide anions in water: A comparison of the electronic structure in clusters and in bulk solution.
    Journal of Physical Chemistry A 106 (2002) 1286. [Abstract] [PDF version]
  234. Jungwirth P., Tobias D.J.:
    Chloride anion on aqueous clusters at the air-water interface and in liquid water: Solvent effects on Cl polarizability.
    Journal of Physical Chemistry A 106 (2002) 379. [Abstract] [Gzipped postscript]
  235. Jungwirth P., Krylov A.I.:
    Small doped 3He clusters: A systematic quantum chemistry approach to fermionic nuclear wavefunctions and energies.
    Journal of Chemical Physics 114 (2001) 10214. [Abstract] [Gzipped postscript]
  236. Jungwirth P., Tobias D. J.:
    The molecular structure of salt solutions: A new view of the interface with implications for heterogeneous atmospheric chemistry.
    Journal of Physical Chemistry B 105 (2001) 10468. [Abstract] [Gzipped Word version]
  237. Ždánská P., Nachtigallová D., Nachtigall P., Jungwirth P.:
    Nonadiabatic interactions between the ground and low-lying excited electronic states: Vibronic states of the Cl-HCl complex.
    Journal of Chemical Physics 114 (2001) 5974. [Abstract] [Gzipped postscript]
  238. Tobias D.J., Jungwirth P., Parrinello M.:
    Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl(H2O)6 complex.
    Journal of Chemical Physics 114 (2001) 7036. [Abstract] [Word version (without figures)]
  239. Jungwirth P.:
    Chemical oscillations based on photoautocatalysis of ozone.
    Chemical Physics Letters 342 (2001) 287. [Abstract] [Gzipped postscript]
  240. Slavíček P., Roeselová M., Jungwirth P., Schmidt B.:
    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).
    Journal of Chemical Physics 114 (2001) 1539. [Abstract] [Gzipped postscript]
  241. Jungwirth P., Tobias D.:
    Surface effects on aqueous ionic solvation: A molecular dynamics simulation study of NaCl at the air/water interface from infinite dilution to saturation.
    Journal of Physical Chemistry B 104 (2000) 7702. [Abstract] [Gzipped postscript]
  242. Slavíček P., Ždánská P., Jungwirth P., Baumfalk R., Buck U.:
    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.
    Journal of Physical Chemistry A 104 (2000) 7793. [Abstract] [Gzipped postscript]
  243. Kratochvíl M., Engkvist O., Vacek J., Jungwirth P., Hobza P.:
    Methylated uracil dimers: Potential energy and free energy surfaces.
    Physical Chemistry Chemical Physics 2 (2000) 2419. [Abstract]
  244. Roeselová M., Kaldor U., Jungwirth P.:
    Ultrafast dynamics of chlorine-water and bromine-water radical complexes following electron photodetachment in their anionic precursors.
    Journal of Physical Chemistry A 104 (2000) 6523. [Abstract] [Gzipped postscript]
  245. Ždánská P., Slavíček P., Jungwirth P.:
    HCl photodissociation on argon clusters: Effects of sequential solvation and librational preexcitation.
    Journal of Chemical Physics 112 (2000) 10761. [Abstract] [Gzipped postscript]
  246. Pittner J., Jungwirth P.:
    Potential energy curves for the ground and low-lying excited states of IBr calculated with relativistic effective core potentials and spin-orbit interactions.
    Chemical Physics Letters 321 (2000) 281. [Abstract] [Gzipped postscript]
  247. Knipping E.M., Lakin M.J., Foster K.L., Jungwirth P., Tobias D.J., Gerber R.B., Dabdub D., Finlayson-Pitts B.J.:
    Experiments and simulations of ion-enhanced interfacial chemistry on aqueous NaCl aerosols.
    Science 288 (2000) 301. [Abstract] [Word version (without figures)]
  248. Knospe O., Jungwirth P.:
    Electron photodetachment in C60: Quantum molecular dynamics with a non-empirical 'on-the-fly' calculated potential.
    Chemical Physics Letters 317 (2000) 529. [Abstract] [Gzipped postscript]
  249. Jungwirth P., Špirko V.:
    Double tunneling: An overlooked quantum effect in anionic molecular clusters.
    Physical Review Letters 84 (2000) 1140. [Abstract] [Gzipped postscript]
  250. Jungwirth P.:
    How many waters are necessary to dissolve a rock salt molecule?
    Journal of Physical Chemistry A 104 (2000) 145. [Abstract] [Gzipped postscript]
  251. Jungwirth P.:
    Chemistry in real time (in Czech).
    Vesmír 79 (2000) 26.
  252. Jungwirth P., Gerber R.B.:
    Quantum molecular dynamics of ultrafast processes in large polyatomic systems.
    Chemical Reviews 99 (1999) 1583. [Abstract] [Gzipped postscript]
  253. Jungwirth P., Roeselová M., Gerber R.B.:
    Optimal coordinates for separable approximations in quantum dynamics of polyatomic systems: Coordinate choice criteria and error estimates.
    Journal of Chemical Physics 110 (1999) 9833. [Abstract] [Gzipped postscript]
  254. Ždánská P., Schmidt B., Jungwirth P.:
    Photolysis of hydrogen chloride embedded in the first argon solvation shell: Rotational control and quantum dynamics of photofragments.
    Journal of Chemical Physics 110 (1999) 6246. [Abstract] [Gzipped postscript]
  255. Slavíček P., Nachtigallová D., Jungwirth P.:
    First electronically excited state of the water-argon complex: an analytical fit to the CASPT2 potential.
    Chemical Physics Letters 300 (1999) 561. [Abstract] [Gzipped postscript]
  256. Jungwirth P., Gerber R.B.:
    New methods in quantum molecular dynamics of large polyatomic systems. in: Computational Molecular Dynamics: Challenges Methods Ideas, Lecture Notes in Computational Science and Engeneering 4, ed. P. Deuflhard et al., Springer Berlin 1999, p. 365. [Abstract] [Gzipped postscript]
  257. Jungwirth P., Ždánská P., Schmidt B.:
    Librational control of photochemical reactions in small clusters.
    Journal of Physical Chemistry A 102 (1998) 7241. [Abstract] [Gzipped postscript]
  258. Roeselová M., Jacoby G., Kaldor U., Jungwirth P.:
    Relaxation of chlorine anions solvated in small water clusters upon electron photodetachment: The three lowest potential energy surfaces of the neutral Cl...H2O complex.
    Chemical Physics Letters 293 (1998) 309. [Abstract]
  259. Kratochvíl M., Engkvist O., Sponer J., Jungwirth P., Hobza P.:
    Uracil dimer: Potential energy and free energy surfaces. Ab initio beyond Hartree-Fock and empirical potential studies.
    Journal of Physical Chemistry A 102 (1998) 6921. [Abstract]
  260. Jungwirth P.:
    Librational control of reactions in large clusters.
    Chemical Physics Letters 289 (1998) 324. [Abstract] [Gzipped postscript]
  261. Nachtigallová D., Slavíček P., Nachtigall P., Jungwirth P.:
    Water photolysis in rare gas environment: The CASPT2 excited state H2O(A~)-Ar potential.
    Collection of Czechoslovak Chemical Communication 63 (1998) 1321. [Abstract] [Gzipped postscript]
  262. Gerber R.B., Jungwirth P., Fredj E., Rom A.Y.:
    Quantum molecular dynamics simulations of processes in large clusters: Methods and Applications.
    in: Modern methods for multidimensional dynamics computations in chemistry, ed. D.L. Thompson, World Scientific Singapore, NJ 1998, p. 238. [Abstract] [Gzipped postscript]
  263. Jungwirth P., Schmidt B., Moiseyev N.:
    Vibrationally resolved spectra from short time quantum molecular dynamics by the Filter-Diagonalization method.
    Chemical Physics Letters 280 (1997) 177. [Abstract] [Gzipped postscript]
  264. Jungwirth P., Schmidt B.:
    Quantum dynamics following electron photodetachment in the I-Ar2 complex: How good are new separable and non-separable simulation methods?
    Chemical Physics Letters 275 (1997) 127. [Abstract] [Gzipped postscript]
  265. Jungwirth P., Fredj E., Gerber R.B.:
    Quantum molecular dynamics of large systems beyond separable approximation: The configuration interaction classical separable potential method.
    Journal of Chemical Physics 107 (1997) 8963. [Abstract] [Gzipped postscript]
  266. Jungwirth P., Fredj E., Ždánská P., Gerber R.B.:
    Quantum dynamics of large polyatomic systems using classical separable potentials: The computational implementation.
    Computers & Chemistry 21 (1997) 419. [Abstract] [Gzipped postscript]
  267. Hrouda V., Bally T., Čárský P., Jungwirth P.:
    The C4H4 potential energy surface. 2. The Jahn-Teller stabilization of ionized tetrahedrane and its rearrangement to cyclobutadiene radical cation.
    Journal of Physical Chemistry A 101 (1997) 3918. [Abstract]
  268. Jungwirth P.:
    Femtochemistry (in Czech).
    Vesmír 76 (1997) 136.
  269. Schmidt B., Jungwirth P.:
    Vibrational line shifts of hydrogen halides in a rare gas environment: HF/DF and HCl/DCl in Ar matrices and clusters.
    Chemical Physics Letters 259 (1996) 62. [Abstract]
  270. Schmidt B., Jungwirth P., Gerber. R. B.:
    Quantum dynamics of photodissociation of hydrogen halides in rare gas matrices. I. The initial state.
    in: Femtochemistry, ed. Chergui M. World Scientific Singapore, 1996 p., 637. [Abstract]
  271. Gerber R.B., Jungwirth P., Fredj E., Krylov A.:
    Quantum molecular dynamics simulations of processes in many-atom systems.
    in: Femtochemistry, ed. Chergui M., World Scientific Singapore, 1996, p. 166. [Abstract]
  272. Jungwirth P., Fredj E., Gerber R.B.:
    Ultrafast quantum dynamics and resonance Raman spectroscopy of photoexcited I2(B) in large argon and xenon clusters.
    Journal of Chemical Physics 104 (1996) 9332. [Abstract]
  273. Jungwirth P., Gerber R.B.:
    Quantum dynamics simulations of nonadiabatic processes in many-atom systems: photoexcited Ba(Ar)10 and Ba(Ar)20 clusters.
    Journal of Chemical Physics 104 (1996) 5803. [Abstract]
  274. Jungwirth P., Gerber R.B.:
    Quantum dynamics of many-atom systems by the classically based separable potential (CSP) method: calculations for I-(Ar)12 in full dimensionality.
    Journal of Chemical Physics 102 (1995) 8855. [Abstract]
  275. Jungwirth P., Gerber R.B.:
    Quantum dynamics of large polyatomic systems using a classically based separable potential method.
    Journal of Chemical Physics 102 (1995) 6046. [Abstract]
  276. Roeselová M., Bally T., Jungwirth P., Čárský P.:
    Cyclobutadiene radical cation. An ab initio study of the Jahn-Teller surface.
    Chemical Physics Letters 234 (1995) 395. [Abstract]
  277. Jungwirth P., Zahradník R.:
    Association and dissociation of nonpolar and polar van der Waals pairs in water. Manifestation of the hydrophobic and hydrophilic effect.
    Journal of Physical Chemistry 98 (1994) 1328. [Abstract]
  278. Zahradník R., Jungwirth P., Urban J., Polasek M.:
    Stability of charge-transfer complexes of CS2 with PH3 and its derivatives - ab initio MRSDCI/CASSCF study.
    Helvetica Chimica Acta 77 (1994) 1810. [Abstract]
  279. Jungwirth P., Zahradník R.:
    Liquid state processes and computer experiments - from physics to chemistry (in Czech).
    Chemické listy 88 (1994) 69.
  280. Jungwirth P., Zahradník R.:
    The entropy driven hydrophobic effect as a function of solute solvent interactions - a molecular dynamics study.
    Chemical Physics Letters 217 (1994) 319. [Abstract]
  281. Jungwirth P., Zahradník R.:
    Is the water-induced potential of mean torsion of n-butane transferable to longer n-alkanes?.
    Chemical Physics Letters 212 (1993) 211. [Abstract]
  282. Jungwirth P., Zahradník R.:
    On the stability of XH3-YH3 charge-transfer complexes (X = B, Al, Ga, In and Y = N or P for X = B, Al): an ab initio study.
    Journal of Molecular Structure: THEOCHEM 102 (1993) 317.
  283. Jungwirth P., Čárský P., Bally T.:
    The C4H8 potential energy surface. I. The cyclobutane radical cation.
    Journal of the American Chemical Society 115 (1993) 5776. [Abstract]
  284. Jungwirth P., Bally T.:
    The C4H8 potential energy surface. II. The (C2H2)2 complex cation and its reaction to the radical cations of cyclobutane and 1-butene.
    Journal of the American Chemical Society 115 (1993) 5783. [Abstract]
  285. Jungwirth P., Čárský P., Bally T.:
    The Jahn-Teller potential energy surface of H4.
    Chemical Physics Letters 195 (1992) 371. [Abstract]
  286. Gutman I., Todorovic D., Vuckovic M., Jungwirth P.:
    Modelling spontaneous chiral stereoselection - the Frank mechanism with racemization.
    Journal of the Chemical Society-Faraday Transactions 88 (1992) 1123. [Abstract]
  287. Jungwirth P., Stussi D., Weber J.:
    Modelization of the protonation of ferrocene using an effective potential parametrized from local-spin density and Hartree-Fock calculations.
    Chemical Physics Letters 190 (1992) 29. [Abstract]
  288. Jungwirth P., Gutman I.:
    Origin of biomolecular chirality. The Frank model with racemization.
    Journal of the Serbian Chemical Society 56 (1991) 253. [Abstract]
  289. Jungwirth P., Zahradník R.:
    CPT theorem in chemistry (in Czech).
    Chemické listy 85 (1991) 562.
  290. Skala L., Jungwirth P.:
    Theory of excitation energy transfer in the primary processes of photosynthesis. II. Group symmetry analysis of the bacterial light-harvesting complex.
    Chemical Physics 137 (1989) 93. [Abstract]
  291. Jungwirth P., Skala L., Zahradník R.:
    The parity non-conserving energy difference between enantiomers and a consequence of the CPT theorem for molecule-antimolecule pairs.
    Chemical Physics Letters 161 (1989) 502. [Abstract]
  292. Jungwirth P., Skala L.:
    Exact solution of the Schrodinger equation for the infinite linear chain with a single trap.
    Physica Status Solidi B 147 (1988) K149.