Publications

Turčin V., Nemirovich T., Jungwirth P.:
From unbound to bound states: Ab initio molecular dynamics of ammonia clusters with an excess electron.
Journal of Chemical Physics 161 (2024) 144302. [Abstract] [PDF version]
Nemirovich T., Young B., Březina K., Mason P.E., Seidel R., Stemer D., Winter B., Jungwirth P., Bradforth S.E., Schewe H.Ch.:
Stability and Reactivity of Aromatic Radical Anions in Solution with Relevance to Birch Reduction.
Journal of the American Chemical Society 146 (2024) 8043. [Abstract] [PDF version]
Chamorro V.C., Jungwirth P., Martinez-Seara H.:
Building Water Models Compatible With Charge Scaling Molecular Dynamics.
Journal of Physical Chemistry Letters 25 (2024) 2922. [Abstract] [PDF version]
Kalvoda T., Martinek T., Jungwirth P., Rulíšek L.:
Hydration numbers of biologically relevant divalent metal cations from ab initio molecular dynamics and continuum solvation methods.
Journal of Chemical Physics 160 (2024) 084308. [Abstract] [PDF version]
Mason P.E., Martinek T., Fábián B., Vazdar M., Jungwirth P., Ticháček O., Duboué-Dijon E., Martinez-Seara H.:
Hydration of biologically relevant tetramethylammonium cation by neutron scattering and molecular dynamics.
Physical Chemistry Chemical Physics 26 (2024) 3208. [Abstract] [PDF version]
Košťál V., Jungwirth P., Martinez-Seara H.:
Nonaqueous Ion Pairing Exemplifies the Case for Including Electronic Polarization in Molecular Dynamics Simulations.
Journal of Physical Chemistry Letters 14 (2023) 8691. [Abstract] [PDF version]
Ticháček O., Mistrík P., Jungwirth P.:
From the outer ear to the nerve: A complete computer model of the peripheral auditory system.
Hearing Research 440 (2023) 108900. [Abstract] [PDF version]
Yesylevskyy S., Martinez-Seara H., Jungwirth P.:
Curvature Matters: Modeling Calcium Binding to Neutral and Anionic Phospholipid Bilayers.
Journal of Physical Chemistry B 127 (2023) 4523. [Abstract] [PDF version]
Tempra C., Chamorro V.C., Jungwirth P.:
Effects of Water Deuteration on Thermodynamic and Structural Properties of Proteins and Biomembranes.
Journal of Physical Chemistry B 127 (2023) 1138. [Abstract] [PDF version]
Košťál V., Mason P.E., Martinez-Seara H., Jungwirth P.:
Common Cations Are Not Polarizable: Effects of Dispersion Correction on Hydration Structures from Ab Initio Molecular Dynamics.
Journal of Physical Chemistry Letters 14 (2023) 4403. [Abstract] [PDF version]
Schewe H.Ch., Březina K., Košťál V., Mason P.E., Buttersack T., Stemer D.M., Seidel R., Quevedo W., Trinter F., Winter B., Jungwirth P.:
Photoelectron Spectroscopy of Benzene in the Liquid Phase and Dissolved in Liquid Ammonia.
Journal of Physical Chemistry B 126 (2022) 229. [Abstract] [PDF version]
Pysanenko A., Vinklárek I.S., Fedor J., Fárník M., Bergmeister S., Košťál V., Nemirovich T., Jungwirth P.:
Gas Phase C₆H₆⁻ Anion: Electronic Stabilization by Opening of the Benzene Ring.
Journal of Chemical Physics 157 (2022) 224306. [Abstract] [PDF version]
Nemirovich T., Košťál V., Copko J., Schewe H.Ch., Boháčová S., Martinek T., Slanina T., Jungwirth P.:
Bridging Electrochemistry and Photoelectron Spectroscopy in the Context of Birch Reduction: Detachment Energies and Redox Potentials of Electron, Dielectron, and Benzene Radical Anion in Liquid Ammonia.
Journal of the American Chemical Society 144 (2022) 22093–22100. [Abstract] [PDF version]
Hong Nguyen M.T., Biriukov D., Tempra C., Baxova K., Martinez-Seara H., Evci H., Singh V., Šachl R., Hof M., Jungwirth P., Javanainen M., Vazdar M.:
Ionic Strength and Solution Composition Dictate the Adsorption of Cell-Penetrating Peptides onto Phosphatidylcholine Membranes.
Langmuir 38 (2022) 11284–11295. [Abstract] [PDF version]
Březina K., Košťál V., Jungwirth P., Maršálek O.:
Electronic structure of the solvated benzene radical anion.
Journal of Chemical Physics 156 (2022) 014501. [Abstract] [PDF version]
Antila H.S., Kav B., Miettinen M.S., Martinez-Seara H., Jungwirth P., Samuli Ollila O.H.:
Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks.
Journal of Physical Chemistry B 126 (2022) 4169. [Abstract] [PDF version]
Košťál V., Březina K., Maršálek O., Jungwirth P.:
Benzene Radical Anion Microsolvated in Ammonia Clusters: Modeling the Transition from an Unbound Resonance to a Bound Species.
Journal of Physical Chemistry A 125 (2021) 5811. [Abstract] [PDF version]
Doron-Mandel E., Koppel I., Abraham O., Rishal I., Smith T.P., Buchanan C.N., Sahoo P.K., Kadlec J., Oses-Prieto J.A., Kawaguchi R., Alber S., Zahavi E.E., DiMatteo P., Di Pizio A., Song D.-A., Okladnikov N., Gordon D., Ben-Dor S., Haffner-Krausz R., Coppola G., Burlingame A.L., Jungwirth P., Twiss J.L., Fainzilber M.:
The glycine arginine- rich domain of the RNA-binding protein nucleolin regulates its subcellular localization.
EMBO Journal (2021) e107158. [Abstract] [PDF version]
Mason P.E., Schewe Ch.H., Buttersack T., Košťál V., Vitek M., McMullen R.S., Ali H., Trinter F., Lee Ch., Neumark D.M., Thürmer S., Seidel R., Winter B., Bradforth S.E., Jungwirth P.:
Spectroscopic Evidence for a Gold-Coloured Metallic Water Solution.
Nature 595 (2021) 673. [Abstract] [PDF version]
Javanainen M., Martinez-Seara H., Kelly Ch.V., Jungwirth P., Fábián B.:
Anisotropic Diffusion of Membrane Proteins at Experimental Timescales.
Journal of Chemical Physics 155 (2021) 015102. [Abstract] [PDF version]
Cruces Chamorro V., Tempra C., Jungwirth P.:
Heavy Water Models for Classical Molecular Dynamics: Effective Inclusion of Nuclear Quantum Effects.
Journal of Physical Chemistry C 125 (2021) 4514. [Abstract] [PDF version]
Abu N.B., Mason P.E., Klein H., Dubovski N., Shoshan-Galeczki Y.B., Malach E., Pražienková V., Maletínská L., Tempra C., Chamorro V.C., Cvačka J., Behrens M., Niv M.Y., Jungwirth P.:
Sweet taste of heavy water.
Communications Biology 4 (2021) 440. [Abstract] [PDF version]
Nguyen M.T.H., Ticháček O., Martinez-Seara H., Mason P.E., Jungwirth P.:
Resolving the Equal Number Density Puzzle: Molecular Picture from Simulations of LiCl(aq) and NaCl(aq).
Journal of Physical Chemistry B 125 (2021) 3153. [Abstract] [PDF version]
Mendes de Oliveira D., Zukowski S.R., Palivec V., Hénin J., Martinez-Seara H., Ben-Amotz D., Jungwirth P., Duboué-Dijon E.:
Binding of divalent cations to acetate: molecular simulations guided by Raman spectroscopy.
Physical Chemistry Chemical Physics 22 (2020) 24014. [Abstract] [PDF version]
Olżyńska A., Kulig W., Mikkolainen H., Czerniak T., Jurkiewicz P., Cwiklik L., Rog T., Hof M., Jungwirth P., Vattulainen I.:
Tail-Oxidized Cholesterol Enhances Membrane Permeability for Small Solutes.
Langmuir 36 (2020) 10438. [Abstract] [PDF version]
Březina K., Jungwirth P., Maršálek O.:
Benzene Radical Anion in the Context of the Birch Reduction: When Solvation Is the Key.
Journal of Physical Chemistry Letters 15 (2020) 6032. [Abstract] [PDF version]
Duboué-Dijon E., Javanainen M., Delcroix P., Jungwirth P., Martinez-Seara H.:
A practical guide to biologically-relevant molecular simulations with charge scaling for electronic polarization.
Journal of Chemical Physics 153 (2020) 050901. [Abstract] [PDF version]
Buttersack T., Mason P.E., McMullen R.S., Schewe C., Martínek T., Březina K., Crhan M., Gomez A., Hein D., Wartner G., Seidel R., Ali H., Thurmer S., Maršálek O., Winter B., Bradforth S.E., Jungwirth P.:
Photoelectron spectra of alkali metal–ammonia microjets: From blue electrolyte to bronze metal.
Science 368 (2020) 1086. [Abstract] [PDF version]
Buttersack T., Mason P.E., Jungwirth P., Schewe H.C., Winter B., Seidel R., McMullen R.S., Bradforth S.E.:
Deeply cooled and temperature controlled microjets: Liquid ammonia solutions released into vacuum for analysis by photoelectron spectroscopy
Review of Scientific Instruments 91 (2020) 043101. [Abstract] [PDF version]
Melcr J., Ferreira T.M., Jungwirth P., Ollila S.:
Improved Cation Binding to Lipid Bilayers with Negatively Charged POPS by Effective Inclusion of Electronic Polarization
Journal of Chemical Theory and Computation 16 (2020) 738. [Abstract] [PDF version]
Palivec V., Kopecký V., Jr.; Jungwirth P., Bouř P., Kaminský J., Martinez-Seara H.:
Simulation of Raman and Raman optical activity of saccharides in solution
Physical Chemistry Chemical Physics 22 (2020) 1983. [Abstract] [PDF version]
Kirby B.J., Jungwirth P.:
Charge Scaling Manifesto: A Way of Reconciling the Inherently Macroscopic and Microscopic Natures of Molecular Simulations
Journal of Physical Chemistry Letters 10 (2019) 7531. [Abstract] [PDF version]
Pluharová E., Jungwirth P., Matubayasi N., Maršálek O.:
Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach
Journal of Chemical Theory and Compution 15 (2019) 803. [Abstract] [PDF version]
Mason P.E., Jungwirth P., Duboué-Dijon E.:
Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics
Journal of Physical Chemistry Letters 10 (2019) 3254. [Abstract] [PDF version]
Buttersack T., Mason P.E., McMullen R.S., Martínek T., Březina K., Hein D., Ali H., Kolbeck C., Schewe C., Malerz S., Winter B., Seidel R., Maršálek O., Jungwirth P., Bradforth S.E.:
Valence and Core-Level X-ray Photoelectron Spectroscopy of a Liquid Ammonia Microjet
Journal of the American Chemical Society 141 (2019) 1838. [Abstract] [PDF version]
Březina K., Duboué-Dijon E., Palivec V., Jiráček J., Křízek, T., Viola, C.M., Ganderton T.R., Brzozowski A.M., Jungwirth P.:
Can Arginine Inhibit Insulin Aggregation? A Combined Protein Crystallography, Capillary Electrophoresis, and Molecular Simulation Study
Journal of Physical Chemistry B 122 (2018) 10069. [Abstract] [PDF version]
Allolio C., Magarkar A., Jurkiewiczf P., Baxová K., Javanainen M., Mason P.E., Sachl R., Cebecauer M., Hof M., Horinek D., Heinz V., Rachel R., Zieglerg C.M., Schrofel A., Jungwirth P.:
Arginine-rich cell-penetrating peptides induce membrane multilamellarity and subsequently enter via formation of a fusion pore.
Proceedings of the National Academy of Sciences 115 (2018) 11923. [Abstract] [PDF version]
Jungwirth P.:
Homeopathy and placebo (in Czech)
Chemické Listy 12 (2018) 667. [Abstract] [PDF version]
Vazdar M., Heyda J., Mason P.E., Tesei G., Allolio C., Lund M., Jungwirth P.:
Arginine “Magic”: Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides.
Accounts of Chemical Research 51 (2018) 1455. [Abstract] [PDF version]
Duboué-Dijon E., Delcroix P., Martinez-Seara H., Hladílková J., Coufal P., Křížek T., Jungwirth P.:
Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular Simulations.
Journal of Physical Chemistry B 122 (2018) 5640. [Abstract] [PDF version]
Melcr J., Martinez-Seara H., Nencini R., Kolafa J., Jungwirth P., Ollila, O.H.S.:
Accurate Binding of Sodium and Calcium to a POPC Bilayer by Effective Inclusion of Electronic Polarization
Journal of Physical Chemistry B 122 (2018) 4546. [Abstract] [PDF version]
Duboué-Dijon E., Mason P.E., Fischer H. E., Jungwirth P.:
Hydration and Ion Pairing in Aqueous Mg²⁺ and Zn²⁺ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations.
Journal of Physical Chemistry B 122 (2018) 3296. [Abstract] [PDF version]
Jungwirth P., Laage D.:
Ion-Induced Long-Range Orientational Correlations in Water: Strong or Weak, Physiologically Relevant or Unimportant, and Unique to Water or Not?
Journal of Physical Chemistry Letters (Viewpoint) 9 (2018) 2056. [PDF version]
Ekholm V., Vazdar M., Mason P.E., Bialik E., Walz M.-M., Öhrwall G., Werner J., Rubensson J.-E., Jungwirth P., Björneholm O.:
Anomalous surface behavior of hydrated guanidinium ions due to ion pairing.
Journal of Chemical Physics 148 (2018) 144508. [Abstract] [PDF version]
Timr Š., Kadlec J., Srb S., Ollila S.O.H., Jungwirth P.:
Calcium Sensing by Recoverin: Effect of Protein Conformation on Ion Affinity.
Journal of Physical Chemistry Letters 9 (2018) 1613. [Abstract] [PDF version]
Martinek T., Duboué-Dijon E., Timr Š., Mason P.E., Baxová K., Fischer H.E., Schmidt B., Pluhařová E., Jungwirth P.:
Calcium Ions in Aqueous Solutions: Accurate Force Field Description Aided by Ab Initio Molecular Dynamics and Neutron Scattering.
Journal of Chemical Physics 148 (2018) 222813. [Abstract] [PDF version]
Kulig W., Mikkolainen H., Olzzynnska A., Jurkiewicz P., Cwiklik L., Hof M., Vattulainen I., Jungwirth P., Rog T.:
Bobbing of Oxysterols: Molecular Mechanism for Translocation of Tail-Oxidized Sterols through Biological Membranes.
Journal of Physical Chemistry Letters 9 (2018) 1118. [Abstract] [PDF version]
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]
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]
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]
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]
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]
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]
Duboué-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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
Jungwirth P.:
Why Does Sodium Explode in Water (in Czech)?
Chemické listy 110 (2016) 330. [Abstract] [PDF version]
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]
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]
Allolio C., Baxova K., Vazdar M., Jungwirth P.:
Guanidinium Pairing Facilitates Membrane Translocation.
Journal of Physical Chemistry B 120 (2016) 143. [Abstract] [PDF version]
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]
Pluhařová E., Slavíček P., Jungwirth P.:
Modeling Photoionization of Aqueous DNA and its Components.
Accounts of Chemical Research 48 (2015) 1209. [Abstract] [PDF version]
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]
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]
Jungwirth P.:
Biological Water or Rather Water in Biology?
Journal of Physical Chemistry Letters (Viewpoint) 6 (2015) 2449. [PDF version]
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]
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]
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]
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]
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]
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]
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]
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]
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]
Jungwirth P.:
Ions at Biological Interfaces.
Encyclopedia of Applied Electrochemistry, Springer Berlin, 2014, p. 1131. [PDF version]
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]
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]
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]
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]
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]
Jungwirth P.:
Molecules and Ions in Motion: Computer Simulations of Biochemical and Biophysical Processes (in Czech).
Chemické listy 108 (2014) 278. [Abstract] [PDF version]
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]
Cremer P.S., Jungwirth P.:
Beyond Hofmeister (Commentary).
Nature Chemistry 6 (2014) 261. [Abstract] [PDF version]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
Uhlig F., Jungwirth P.:
Embedded Cluster Models for Reactivity of the Hydrated Electron.
Zeitschrift fuer physikalische Chemie 227 (2013) 1583. [Abstract] [PDF version]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
Jungwirth P.:
Water's wafer-thin surafce.
Nature (Research News & Views) 474 (2011) 168. [Abstract] [PDF version]
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]
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]
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] ÿR>摘ȿLI>
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]
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]
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]
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]
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]
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 H₃O^⊕_aq and OH^⊕_aq.
Journal of Physical Chemistry Letters 2 (2011) 972. [Abstract] [PDF version]
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]
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]
Jungwirth P.:
Salt Water Proteins and Franz Hofmeister (in Czech).
Vesmír 90 (2011) 227. [PDF version]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
Lund M., Heyda J., Jungwirth P.:
Ion binding to bio-molecules. in: Specific ion effects ed. Kunz W., World Scientific, 2010, 217. [PDF version]
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]
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]
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]
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]
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]
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]
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]
Jungwirth P.:
Ions at Aqueous Interfaces.
Faraday Discussions (Spiers Memorial Lecture) 141 (2009) 9. [Abstract] [PDF version]
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]
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]
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]
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]
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]
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]
Lund M., Jungwirth P.:
Patchy proteins anions and Hofmeister series.
Journal of Physics Condensed Matter 20 (2008) 494218. [Abstract] [PDF version]
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]
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]
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]
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]
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]
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]
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]
Lund M., Jungwirth P., Woodward C.E.:
Ion Specific Protein Assembly and Hydrophobic Surface Forces.
Physical Reviews Letters 100 (2008) 258105. [Abstract] [PDF version]
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]
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]
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]
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]
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]
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]
Jungwirth P.:
Voda sama voda (Water water all around - review in Czech) .
Chemické Listy 102 (2008) 227. [PDF version]
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]
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]
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]
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]
Lund M., Vácha R., Jungwirth P.:
Specific Ion-Binding to Macromolecules: Effects of Hydrophobicity and Ion Pairing.
Langmuir 24 (2008) 3387. [Abstract] [PDF version]
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]
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]
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]
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]
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
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
Vrbka L., Jugwirth P.:
Molecular dynamics simulations of freezing of water and salt solutions.
Journal of Molecular Liquids 134 (2007) 64. [Abstract] [PDF version]
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]
Vrbka L., Jungwirth P.:
Homogeneous freezing of water starts in the subsurface.
Journal of Physical Chemistry B 110 (2006) 18126. [Abstract] [PDF version]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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
Vrbka L., Jungwirth P.:
Brine rejection from freezing salt solutions: A molecular dynamics study.
Physical Reviews Letters 95 (2005) 148501. [Abstract] [PDF version]
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]
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]
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]
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]
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]
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]
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
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]
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]
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]
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]
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]
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]
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]
Jungwirth P., Rosenfeld D., Buch V.:
A possible new molecular mechanism of thundercloud electrification.
Atmospheric Research 76 (2005) 190. [Abstract] [PDF version]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
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)]
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]
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]]
Jungwirth P.:
Aerosols and the chemistry of the atmosphere (in Czech).
Vesmír 82 (2003) 196. [Word version]
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)]
Jungwirth P., Curtis J.E., Tobias D.J.:
Polarizability and aqueous solvation of sulfate dianion.
Chemical Physics Letters 367 (2003) 704. [Abstract] [Gzipped postscript]
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]
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)]
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]
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)]
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]
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]
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]
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]
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]
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)]
Jungwirth P.:
Chemical oscillations based on photoautocatalysis of ozone.
Chemical Physics Letters 342 (2001) 287. [Abstract] [Gzipped postscript]
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]
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]
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]
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]
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]
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]
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]
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)]
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]
Jungwirth P., Špirko V.:
Double tunneling: An overlooked quantum effect in anionic molecular clusters.
Physical Review Letters 84 (2000) 1140. [Abstract] [Gzipped postscript]
Jungwirth P.:
How many waters are necessary to dissolve a rock salt molecule?
Journal of Physical Chemistry A 104 (2000) 145. [Abstract] [Gzipped postscript]
Jungwirth P.:
Chemistry in real time (in Czech).
Vesmír 79 (2000) 26.
Jungwirth P., Gerber R.B.:
Quantum molecular dynamics of ultrafast processes in large polyatomic systems.
Chemical Reviews 99 (1999) 1583. [Abstract] [Gzipped postscript]
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]
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]
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]
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]
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]
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]
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]
Jungwirth P.:
Librational control of reactions in large clusters.
Chemical Physics Letters 289 (1998) 324. [Abstract] [Gzipped postscript]
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]
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]
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]
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]
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]
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]
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]
Jungwirth P.:
Femtochemistry (in Czech).
Vesmír 76 (1997) 136.
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]
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]
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]
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]
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]
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]
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]
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]
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]
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]
Jungwirth P., Zahradník R.:
Liquid state processes and computer experiments - from physics to chemistry (in Czech).
Chemické listy 88 (1994) 69.
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]
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]
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.
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]
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]
Jungwirth P., Čárský P., Bally T.:
The Jahn-Teller potential energy surface of H₄^⊕.
Chemical Physics Letters 195 (1992) 371. [Abstract]
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]
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]
Jungwirth P., Gutman I.:
Origin of biomolecular chirality. The Frank model with racemization.
Journal of the Serbian Chemical Society 56 (1991) 253. [Abstract]
Jungwirth P., Zahradník R.:
CPT theorem in chemistry (in Czech).
Chemické listy 85 (1991) 562.
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]
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]
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.