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Pavel Jungwirth - Publications

Affiliations: 
1995-2003 J. Heyrovsky Institute of Physical Chemistry, CAS 
 2004- Institute of Organic Chemistry and Biochemistry, CAS 
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313 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Cruces Chamorro V, Jungwirth P, Martinez-Seara H. Building Water Models Compatible with Charge Scaling Molecular Dynamics. The Journal of Physical Chemistry Letters. 15: 2922-2928. PMID 38451169 DOI: 10.1021/acs.jpclett.4c00344  0.309
2024 Nemirovich T, Young B, Brezina K, Mason PE, Seidel R, Stemer D, Winter B, Jungwirth P, Bradforth SE, Schewe HC. Stability and Reactivity of Aromatic Radical Anions in Solution with Relevance to Birch Reduction. Journal of the American Chemical Society. PMID 38363862 DOI: 10.1021/jacs.3c11655  0.601
2024 Mason PE, Martinek T, Fábián B, Vazdar M, Jungwirth P, Tichacek O, Duboué-Dijon E, Martinez-Seara H. Hydration of biologically relevant tetramethylammonium cation by neutron scattering and molecular dynamics. Physical Chemistry Chemical Physics : Pccp. PMID 38193286 DOI: 10.1039/d3cp05449g  0.791
2023 Kostal V, Jungwirth P, Martinez-Seara H. Nonaqueous Ion Pairing Exemplifies the Case for Including Electronic Polarization in Molecular Dynamics Simulations. The Journal of Physical Chemistry Letters. 14: 8691-8696. PMID 37733610 DOI: 10.1021/acs.jpclett.3c02231  0.315
2022 Nguyen MTH, 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 : the Acs Journal of Surfaces and Colloids. PMID 36083171 DOI: 10.1021/acs.langmuir.2c01435  0.767
2022 Brezina K, Kostal V, Jungwirth P, Marsalek O. Electronic structure of the solvated benzene radical anion. The Journal of Chemical Physics. 156: 014501. PMID 34998349 DOI: 10.1063/5.0076115  0.698
2021 Schewe HC, Brezina K, Kostal V, Mason PE, Buttersack T, Stemer DM, Seidel R, Quevedo W, Trinter F, Winter B, Jungwirth P. Photoelectron Spectroscopy of Benzene in the Liquid Phase and Dissolved in Liquid Ammonia. The Journal of Physical Chemistry. B. PMID 34935378 DOI: 10.1021/acs.jpcb.1c08172  0.78
2021 Mason PE, Schewe HC, Buttersack T, Kostal V, Vitek M, McMullen RS, Ali H, Trinter F, Lee C, Neumark DM, Thürmer S, Seidel R, Winter B, Bradforth SE, Jungwirth P. Spectroscopic evidence for a gold-coloured metallic water solution. Nature. 595: 673-676. PMID 34321671 DOI: 10.1038/s41586-021-03646-5  0.794
2021 Kostal V, Brezina K, Marsalek O, Jungwirth P. Benzene Radical Anion Microsolvated in Ammonia Clusters: Modeling the Transition from an Unbound Resonance to a Bound Species. The Journal of Physical Chemistry. A. PMID 34165987 DOI: 10.1021/acs.jpca.1c04594  0.676
2020 Mendes de Oliveira D, Zukowski SR, 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 : Pccp. PMID 33078182 DOI: 10.1039/d0cp02987d  0.768
2020 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 : the Acs Journal of Surfaces and Colloids. PMID 32804507 DOI: 10.1021/Acs.Langmuir.0C01590  0.624
2020 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. The Journal of Chemical Physics. 153: 050901. PMID 32770904 DOI: 10.1063/5.0017775  0.789
2020 Brezina K, Jungwirth P, Marsalek O. Benzene Radical Anion in the Context of the Birch Reduction: When Solvation Is the Key. The Journal of Physical Chemistry Letters. 6032-6038. PMID 32628025 DOI: 10.1021/Acs.Jpclett.0C01505  0.709
2020 Buttersack T, Mason PE, McMullen RS, Schewe HC, Martinek T, Brezina K, Crhan M, Gomez A, Hein D, Wartner G, Seidel R, Ali H, Thürmer S, Marsalek O, Winter B, ... ... Jungwirth P, et al. Photoelectron spectra of alkali metal-ammonia microjets: From blue electrolyte to bronze metal. Science (New York, N.Y.). 368: 1086-1091. PMID 32499436 DOI: 10.1126/Science.Aaz7607  0.787
2020 Buttersack T, Mason PE, Jungwirth P, Schewe HC, Winter B, Seidel R, McMullen RS, Bradforth SE. Deeply cooled and temperature controlled microjets: Liquid ammonia solutions released into vacuum for analysis by photoelectron spectroscopy. The Review of Scientific Instruments. 91: 043101. PMID 32357686 DOI: 10.1063/1.5141359  0.78
2020 Palivec V, Kopecký V, Jungwirth P, Bouř P, Kaminský J, Martinez-Seara H. Simulation of Raman and Raman optical activity of saccharides in solution. Physical Chemistry Chemical Physics : Pccp. PMID 31930255 DOI: 10.1039/C9Cp05682C  0.305
2019 Melcr J, Mendes Ferreira T, Jungwirth P, Ollila OHS. Improved Cation Binding to Lipid Bilayer with Negatively Charged POPS by Effective Inclusion of Electronic Polarization. Journal of Chemical Theory and Computation. PMID 31762275 DOI: 10.1021/Acs.Jctc.9B00824  0.386
2019 Kirby BJ, Jungwirth P. Charge Scaling Manifesto: A Way of Reconciling the Inherently Macroscopic and Microscopic Natures of Molecular Simulations. The Journal of Physical Chemistry Letters. PMID 31743030 DOI: 10.1021/Acs.Jpclett.9B02652  0.426
2019 Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, ... ... Jungwirth P, et al. The Periodic Table. The Journal of Physical Chemistry Letters. 10: 4051-4062. PMID 31315403 DOI: 10.1021/acs.jpclett.9b01057  0.349
2019 Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, ... ... Jungwirth P, et al. The Periodic Table. The Journal of Physical Chemistry. A. 123: 5837-5848. PMID 31315402 DOI: 10.1021/Acs.Jpca.9B03461  0.424
2019 Schatz GC, McCoy AB, Shea JE, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, ... ... Jungwirth P, et al. The Periodic Table. The Journal of Physical Chemistry. B. 123: 5973-5984. PMID 31315401 DOI: 10.1021/Acs.Jpcb.9B03463  0.424
2019 Mason PE, Jungwirth P, Duboué-Dijon E. Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics. The Journal of Physical Chemistry Letters. 3254-3259. PMID 31125523 DOI: 10.1021/Acs.Jpclett.9B01309  0.807
2019 Buttersack T, Mason PE, McMullen RS, Martinek T, Brezina K, Hein D, Ali H, Kolbeck C, Schewe C, Malerz S, Winter B, Seidel R, Marsalek O, Jungwirth P, Bradforth SE. Valence and Core-Level X-ray Photoelectron Spectroscopy of a Liquid Ammonia Microjet. Journal of the American Chemical Society. PMID 30673221 DOI: 10.1021/Jacs.8B10942  0.793
2019 Schatz GC, McCoy AB, Shea J, Murphy CJ, Scholes G, Batista V, Bhattacharyya K, Bisquert J, Crawford D, Cuk T, Dickson R, Fairbrother H, Forsyth M, Fourkas J, Geiger F, ... ... Jungwirth P, et al. The JPC Periodic Table The Journal of Physical Chemistry C. 123: 17063-17074. DOI: 10.1021/Acs.Jpcc.9B03462  0.424
2019 Martinez-Seara H, Javanainen M, Melcrová A, Jurkiewicz P, Jungwirth P, Magarkar A, Hof M, Melcr J, Nencini R, Ollila SO. Distinct Interactions of Sodium and Calcium Cations and Neutral Phospholipid Membranes and How to Simulate Them Biophysical Journal. 116: 90a-91a. DOI: 10.1016/J.Bpj.2018.11.530  0.312
2018 Pluharova E, Jungwirth P, Matubayasi N, Marsalek O. Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach. Journal of Chemical Theory and Computation. PMID 30537825 DOI: 10.1021/Acs.Jctc.8B00111  0.806
2018 Allolio C, Magarkar A, Jurkiewicz P, Baxová K, Javanainen M, Mason PE, Šachl R, Cebecauer M, Hof M, Horinek D, Heinz V, Rachel R, Ziegler CM, Schröfel 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 of the United States of America. PMID 30397112 DOI: 10.1073/Pnas.1811520115  0.309
2018 Brezina K, Duboué-Dijon E, Palivec V, Jiracek J, Křížek T, Viola CM, Ganderton TR, Brzozowski AM, Jungwirth P. Can Arginine Inhibit Insulin Aggregation? A Combined Protein Crystallography, Capillary Electrophoresis, and Molecular Simulation Study. The Journal of Physical Chemistry. B. PMID 30153414 DOI: 10.1021/Acs.Jpcb.8B06557  0.759
2018 Martinek T, Duboué-Dijon E, Timr Š, Mason PE, Baxová K, Fischer HE, Schmidt B, Pluhařová E, Jungwirth P. Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering. The Journal of Chemical Physics. 148: 222813. PMID 29907056 DOI: 10.1063/1.5006779  0.817
2018 Vazdar M, Heyda J, Mason PE, 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. PMID 29799185 DOI: 10.1021/Acs.Accounts.8B00098  0.821
2018 Stirnemann G, Jungwirth P, Laage D. Water dynamics in concentrated electrolytes: Local ion effect on hydrogen-bond jumps rather than collective coupling to ion clusters. Proceedings of the National Academy of Sciences of the United States of America. PMID 29748429 DOI: 10.1073/Pnas.1803988115  0.692
2018 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? The Journal of Physical Chemistry Letters. 9: 2056-2057. PMID 29669422 DOI: 10.1021/Acs.Jpclett.8B01027  0.665
2018 Ekholm V, Vazdar M, Mason PE, Bialik E, Walz MM, Öhrwall G, Werner J, Rubensson JE, Jungwirth P, Björneholm O. Anomalous surface behavior of hydrated guanidinium ions due to ion pairing. The Journal of Chemical Physics. 148: 144508. PMID 29655316 DOI: 10.1063/1.5024348  0.421
2018 Melcr J, Martinez-Seara H, Nencini R, Kolafa J, Jungwirth P, Ollila OHS. Accurate Binding of Sodium and Calcium to a POPC Bilayer by Effective Inclusion of Electronic Polarization. The Journal of Physical Chemistry. B. 122: 4546-4557. PMID 29608850 DOI: 10.1021/Acs.Jpcb.7B12510  0.39
2018 Timr S, Kadlec J, Srb P, Ollila OHS, Jungwirth P. Calcium Sensing by Recoverin: Effect of Protein Conformation on Ion Affinity. The Journal of Physical Chemistry Letters. PMID 29537287 DOI: 10.1021/Acs.Jpclett.8B00495  0.306
2018 Kulig W, Mikkolainen H, Olżyńska 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. The Journal of Physical Chemistry Letters. 1118-1123. PMID 29437399 DOI: 10.1021/Acs.Jpclett.8B00211  0.609
2018 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. The Journal of Physical Chemistry. B. PMID 29360367 DOI: 10.1021/Acs.Jpcb.7B12097  0.789
2018 Kulig W, Mikkolainen H, Olzynska A, Jurkiewicz P, Cwiklik L, Rog T, Hof M, Jungwirth P, Vattulainen I. Oxysterol Translocation through Lipid Bilayers Biophysical Journal. 114: 261a. DOI: 10.1016/J.Bpj.2017.11.1517  0.568
2017 Duboue-Dijon E, Mason PE, Fischer HE, Jungwirth P. Hydration and Ion Pairing in Aqueous Mg(2+) and Zn(2+) Solutions: Force Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations. The Journal of Physical Chemistry. B. PMID 29116789 DOI: 10.1021/Acs.Jpcb.7B09612  0.819
2017 Tesei G, Vazdar M, Jensen MR, Cragnell C, Mason PE, Heyda J, Skepö M, Jungwirth P, Lund M. Self-association of a highly charged arginine-rich cell-penetrating peptide. Proceedings of the National Academy of Sciences of the United States of America. 114: 11428-11433. PMID 29073067 DOI: 10.1073/Pnas.1712078114  0.793
2017 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 (Cambridge, England). PMID 28453006 DOI: 10.1039/C7Cc02208E  0.318
2017 Pluhařová E, Laage D, Jungwirth P. Size and Origins of Long-Range Orientational Water Correlations in Dilute Aqueous Salt Solutions. The Journal of Physical Chemistry Letters. 8: 2031-2035. PMID 28429943 DOI: 10.1021/Acs.Jpclett.7B00727  0.828
2017 Pasquier C, Vazdar M, Forsman J, Jungwirth P, Lund M. Anomalous Protein-Protein Interactions in Multivalent Salt Solution. The Journal of Physical Chemistry. B. 121: 3000-3006. PMID 28319376 DOI: 10.1021/Acs.Jpcb.7B01051  0.774
2017 Licari G, Cwiklik L, Jungwirth P, Vauthey E. Exploring Fluorescent Dyes at Biomimetic Interfaces with Second Harmonic Generation and Molecular Dynamics. Langmuir : the Acs Journal of Surfaces and Colloids. 33: 3373-3383. PMID 28314372 DOI: 10.1021/Acs.Langmuir.7B00403  0.667
2017 Bilkova E, Pleskot R, Rissanen S, Sun S, Czogalla A, Cwiklik L, Rog T, Vattulainen I, Cremer PS, Jungwirth P, Coskun Ü. Calcium directly regulates phosphatidylinositol 4,5-bisphosphate headgroup conformation and recognition. Journal of the American Chemical Society. PMID 28177616 DOI: 10.1021/Jacs.6B11760  0.606
2017 Okur HI, Hladílková J, Rembert KB, Cho Y, Heyda J, Dzubiella J, Cremer PS, Jungwirth P. Beyond the Hofmeister Series: Ion Specific Effects on Proteins and Their Biological Functions. The Journal of Physical Chemistry. B. PMID 28094985 DOI: 10.1021/Acs.Jpcb.6B10797  0.768
2017 Magarkar A, Jurkiewicz P, Allolio C, Hof M, Jungwirth P. Increased Binding of Calcium Ions at Positively Curved Phospholipid Membranes. The Journal of Physical Chemistry Letters. 8: 518-523. PMID 28067523 DOI: 10.1021/Acs.Jpclett.6B02818  0.359
2017 Heyda J, Okur HI, Hladílková J, Rembert KB, Hunn W, Yang T, Dzubiella J, Jungwirth P, Cremer PS. Guanidinium can both Cause and Prevent the Hydrophobic Collapse of Biomacromolecules. Journal of the American Chemical Society. PMID 28054487 DOI: 10.1021/Jacs.6B11082  0.744
2017 Riedlová K, Nekardová M, Kačer 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: 78-86. PMID 28043845 DOI: 10.1016/J.Chemphyslip.2016.12.004  0.602
2017 Duboué-Dijon E, Mason PE, Fischer HE, Jungwirth P. Changes in the hydration structure of imidazole upon protonation: Neutron scattering and molecular simulations The Journal of Chemical Physics. 146: 185102. DOI: 10.1063/1.4982937  0.352
2017 Kulig WT, Mikkolainen H, Olzynska A, Jurkiewicz P, Cwiklik L, Rog T, Hof M, Vattulainen I, Jungwirth P. Oxidation of Cholesterol Changes the Permeability of Lipid Membranes Biophysical Journal. 112: 377a. DOI: 10.1016/J.Bpj.2016.11.2047  0.567
2016 Melcrová A, Pokorna S, Pullanchery S, Kohagen M, Jurkiewicz P, Hof M, Jungwirth P, Cremer PS, Cwiklik L. The complex nature of calcium cation interactions with phospholipid bilayers. Scientific Reports. 6: 38035. PMID 27905555 DOI: 10.1038/Srep38035  0.628
2016 Robison AD, Sun S, Poyton MF, Johnson GA, Pellois JP, Jungwirth P, Vazdar M, Cremer PS. Polyarginine Interacts More Strongly and Cooperatively than Polylysine with Phospholipid Bilayers. The Journal of Physical Chemistry. B. PMID 27571288 DOI: 10.1021/Acs.Jpcb.6B05604  0.343
2016 Mason PE, 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 Ed. in English). 55: 13019-13022. PMID 27489173 DOI: 10.1002/Anie.201605986  0.742
2016 Melcr J, Bonhenry D, Timr Š, Jungwirth P. Transmembrane Potential Modeling: Comparison between Methods of Constant Electric Field and Ion Imbalance. Journal of Chemical Theory and Computation. 12: 2418-25. PMID 27014925 DOI: 10.1021/Acs.Jctc.5B01202  0.363
2016 Allolio C, Baxova K, Vazdar M, Jungwirth P. Guanidinium Pairing Facilitates Membrane Translocation. The Journal of Physical Chemistry. B. 120: 143-53. PMID 26673566 DOI: 10.1021/Acs.Jpcb.5B10404  0.401
2016 Kulig W, Olzynska A, Jurkiewicz P, Kantola AM, Manna M, Pourmousa M, Vazdar M, Cwiklik L, Rog T, Khelashvili G, Harries D, Telkki V, Hof M, Vattulainen I, Jungwirth P. Oxidation of Cholesterol Changes the Physical Properties of Lipid Membranes Biophysical Journal. 110: 84a. DOI: 10.1016/J.Bpj.2015.11.512  0.597
2016 Mason PE, Buttersack T, Bauerecker S, Jungwirth P. Inside Cover: A Non-Exploding Alkali Metal Drop on Water: From Blue Solvated Electrons to Bursting Molten Hydroxide (Angew. Chem. Int. Ed. 42/2016) Angewandte Chemie. 55: 12916-12916. DOI: 10.1002/Anie.201607770  0.745
2016 Mason PE, Buttersack T, Bauerecker S, Jungwirth P. Innentitelbild: A Non‐Exploding Alkali Metal Drop on Water: From Blue Solvated Electrons to Bursting Molten Hydroxide (Angew. Chem. 42/2016) Angewandte Chemie. 128: 13108-13108. DOI: 10.1002/Ange.201607770  0.744
2015 Pluhařová E, Baer MD, Schenter GK, Jungwirth P, Mundy CJ. Dependence of the Rate of LiF Ion-Pairing on the Description of Molecular Interaction. The Journal of Physical Chemistry. B. PMID 26501355 DOI: 10.1021/Acs.Jpcb.5B09344  0.766
2015 Jungwirth P. Biological Water or Rather Water in Biology? The Journal of Physical Chemistry Letters. 6: 2449-51. PMID 26266717 DOI: 10.1021/Acs.Jpclett.5B01143  0.312
2015 Kohagen M, Pluhařová E, Mason PE, Jungwirth P. Exploring Ion-Ion Interactions in Aqueous Solutions by a Combination of Molecular Dynamics and Neutron Scattering. The Journal of Physical Chemistry Letters. 6: 1563-7. PMID 26263314 DOI: 10.1021/Acs.Jpclett.5B00060  0.78
2015 Kohagen M, Mason PE, Jungwirth P. Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering. The Journal of Physical Chemistry. B. PMID 26172524 DOI: 10.1021/Acs.Jpcb.5B05221  0.44
2015 Hladílková J, Fischer HE, Jungwirth P, Mason PE. Hydration of hydroxyl and amino groups examined by molecular dynamics and neutron scattering. The Journal of Physical Chemistry. B. 119: 6357-65. PMID 25951316 DOI: 10.1021/Jp510528U  0.314
2015 Pleskot R, Cwiklik L, Jungwirth P, Žárský V, Potocký M. Membrane targeting of the yeast exocyst complex. Biochimica Et Biophysica Acta. 1848: 1481-9. PMID 25838123 DOI: 10.1016/J.Bbamem.2015.03.026  0.605
2015 Kulig W, Ol?y?ska A, Jurkiewicz P, Kantola AM, Komulainen S, Manna M, Pourmousa M, Vazdar M, Cwiklik L, Rog T, Khelashvili G, Harries D, Telkki VV, Hof M, Vattulainen I, ... Jungwirth P, et al. Cholesterol under oxidative stress-How lipid membranes sense oxidation as cholesterol is being replaced by oxysterols. Free Radical Biology & Medicine. 84: 30-41. PMID 25795515 DOI: 10.1016/J.Freeradbiomed.2015.03.006  0.599
2015 Karilainen T, Timr Š, Vattulainen I, Jungwirth P. Oxidation of cholesterol does not alter significantly its uptake into high-density lipoprotein particles. The Journal of Physical Chemistry. B. 119: 4594-600. PMID 25768721 DOI: 10.1021/Acs.Jpcb.5B00240  0.308
2015 Pluhařová E, Slavíček P, Jungwirth P. Modeling photoionization of aqueous DNA and its components. Accounts of Chemical Research. 48: 1209-17. PMID 25738773 DOI: 10.1021/Ar500366Z  0.774
2015 Mason PE, Uhlig F, Van?k V, Buttersack T, Bauerecker S, Jungwirth P. Coulomb explosion during the early stages of the reaction of alkali metals with water. Nature Chemistry. 7: 250-4. PMID 25698335 DOI: 10.1038/Nchem.2161  0.749
2015 Schroeder CA, Pluha?ová E, Seidel R, Schroeder WP, Faubel M, Slaví?ek P, Winter B, Jungwirth P, Bradforth SE. Oxidation half-reaction of aqueous nucleosides and nucleotides via photoelectron spectroscopy augmented by ab initio calculations. Journal of the American Chemical Society. 137: 201-9. PMID 25551179 DOI: 10.1021/Ja508149E  0.715
2015 Pluhařová E, Marsalek O, Schmidt B, Jungwirth P. Correction to “Ab Initio Molecular Dynamics Approach to Quantitative Description of Ion Pairing in Water” The Journal of Physical Chemistry Letters. 6: 4089-4089. DOI: 10.1021/Acs.Jpclett.5B02098  0.81
2015 Kohagen M, Pluhařová E, Mason PE, Jungwirth P. Exploring ion-ion interactions in aqueous solutions by a combination of molecular dynamics and neutron scattering Journal of Physical Chemistry Letters. 6: 1563-1567. DOI: 10.1021/acs.jpclett.5b00060  0.742
2014 Pluhařová E, Baer MD, Mundy CJ, Schmidt B, Jungwirth P. Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics. The Journal of Physical Chemistry Letters. 5: 2235-40. PMID 26279540 DOI: 10.1021/Jz500976M  0.764
2014 Kohagen M, Lepšík M, Jungwirth P. Calcium Binding to Calmodulin by Molecular Dynamics with Effective Polarization. The Journal of Physical Chemistry Letters. 5: 3964-9. PMID 26276478 DOI: 10.1021/Jz502099G  0.37
2014 Pokorna S, Jurkiewicz P, Vazdar M, Cwiklik L, Jungwirth P, Hof M. Does fluoride disrupt hydrogen bond network in cationic lipid bilayer? Time-dependent fluorescence shift of Laurdan and molecular dynamics simulations. The Journal of Chemical Physics. 141: 22D516. PMID 25494787 DOI: 10.1063/1.4898798  0.668
2014 Palivec V, Pluha?ová 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. The Journal of Physical Chemistry. B. 118: 13833-7. PMID 25390766 DOI: 10.1021/Jp5111086  0.592
2014 Stetter FWS, Cwiklik L, Jungwirth P, Hugel T. Single lipid extraction: the anchoring strength of cholesterol in liquid-ordered and liquid-disordered phases. Biophysical Journal. 107: 1167-1175. PMID 25185552 DOI: 10.1016/J.Bpj.2014.07.018  0.608
2014 Jungwirth P. Ion pairing: from water clusters to the aqueous bulk. The Journal of Physical Chemistry. B. 118: 10333-4. PMID 25119135 DOI: 10.1021/Jp507964Q  0.383
2014 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: 697-701. PMID 25054939 DOI: 10.1038/Nchem.1995  0.399
2014 Mládková J, Hladílková J, Diamond CE, Tryon K, Yamada K, Garrow TA, Jungwirth P, Koutmos M, Jiráček J. Specific potassium ion interactions facilitate homocysteine binding to betaine-homocysteine S-methyltransferase. Proteins. 82: 2552-64. PMID 24895213 DOI: 10.1002/Prot.24619  0.356
2014 Werner J, Wernersson E, Ekholm V, Ottosson N, Ohrwall G, Heyda J, Persson I, Söderström J, Jungwirth P, Björneholm O. Surface behavior of hydrated guanidinium and ammonium ions: a comparative study by photoelectron spectroscopy and molecular dynamics. The Journal of Physical Chemistry. B. 118: 7119-27. PMID 24871810 DOI: 10.1021/Jp500867W  0.724
2014 Kohagen M, Mason PE, Jungwirth P. Accurate description of calcium solvation in concentrated aqueous solutions. The Journal of Physical Chemistry. B. 118: 7902-9. PMID 24802184 DOI: 10.1021/Jp5005693  0.346
2014 Uhlig F, Herbert JM, Coons MP, Jungwirth P. Optical spectroscopy of the bulk and interfacial hydrated electron from ab initio calculations. The Journal of Physical Chemistry. A. 118: 7507-15. PMID 24576141 DOI: 10.1021/Jp5004243  0.389
2014 Křížek T, Kubíčková A, Hladílková J, Coufal P, Heyda J, Jungwirth P. Electrophoretic mobilities of neutral analytes and electroosmotic flow markers in aqueous solutions of Hofmeister salts. Electrophoresis. 35: 617-24. PMID 24338984 DOI: 10.1002/Elps.201300544  0.701
2014 Timr Š, Bondar A, Cwiklik L, Štefl M, Hof M, Vazdar M, Lazar J, Jungwirth P. Accurate determination of the orientational distribution of a fluorescent molecule in a phospholipid membrane. The Journal of Physical Chemistry. B. 118: 855-63. PMID 24261603 DOI: 10.1021/Jp4067026  0.609
2014 Pluhařová E, Fischer HE, Mason PE, Jungwirth P. Hydration of the chloride ion in concentrated aqueous solutions using neutron scattering and molecular dynamics Molecular Physics. 112: 1230-1240. DOI: 10.1080/00268976.2013.875231  0.78
2014 Wizert A, Iskander DR, Jungwirth P, Cwiklik L. Molecular-Level Organization of the Tear Film Lipid Layer: A Molecular Dynamics Simulation Study Biophysical Journal. 106: 710a. DOI: 10.1016/J.Bpj.2013.11.3919  0.626
2013 Jungwirth P. Hofmeister Series of Ions: A Simple Theory of a Not So Simple Reality. The Journal of Physical Chemistry Letters. 4: 4258-9. PMID 26296175 DOI: 10.1021/Jz402369U  0.433
2013 Uhlig F, Marsalek O, Jungwirth P. Electron at the Surface of Water: Dehydrated or Not? The Journal of Physical Chemistry Letters. 4: 338-43. PMID 26283445 DOI: 10.1021/Jz3020953  0.719
2013 Uhlig F, Marsalek O, Jungwirth P. Correction to "Electron at the Surface of Water: Dehydrated or Not?". The Journal of Physical Chemistry Letters. 4: 633. PMID 26281878 DOI: 10.1021/Jz400231X  0.69
2013 Uhlig F, Marsalek O, Jungwirth P. Correction to "Unraveling the Complex Nature of the Hydrated Electron". The Journal of Physical Chemistry Letters. 4: 603. PMID 26281873 DOI: 10.1021/Jz400177V  0.656
2013 Hladílková J, Heyda J, Rembert KB, Okur HI, Kurra Y, Liu WR, Hilty C, Cremer PS, Jungwirth P. Effects of End Group Termination on Salting-Out Constants for Triglycine. The Journal of Physical Chemistry Letters. 4: 4069-4073. PMID 24466388 DOI: 10.1021/Jz4022238  0.688
2013 Hladilkova J, Prokop Z, Chaloupkova R, Damborsky 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. The Journal of Physical Chemistry. B. 117: 14329-35. PMID 24151979 DOI: 10.1021/Jp409040U  0.34
2013 Vazdar M, Wernersson E, Khabiri M, Cwiklik L, Jurkiewicz P, Hof M, Mann E, Kolusheva S, Jelinek R, Jungwirth P. Aggregation of oligoarginines at phospholipid membranes: molecular dynamics simulations, time-dependent fluorescence shift, and biomimetic colorimetric assays. The Journal of Physical Chemistry. B. 117: 11530-40. PMID 24020922 DOI: 10.1021/Jp405451E  0.634
2013 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: 11824-31. PMID 23865559 DOI: 10.1021/Ja405201S  0.714
2013 Paterová J, Rembert KB, Heyda J, Kurra Y, Okur HI, Liu WR, Hilty C, Cremer PS, Jungwirth P. Reversal of the hofmeister series: specific ion effects on peptides. The Journal of Physical Chemistry. B. 117: 8150-8. PMID 23768138 DOI: 10.1021/Jp405683S  0.712
2013 Štěpánková V, Paterová J, Damborský J, Jungwirth P, Chaloupková R, Heyda J. Cation-specific effects on enzymatic catalysis driven by interactions at the tunnel mouth. The Journal of Physical Chemistry. B. 117: 6394-402. PMID 23627286 DOI: 10.1021/Jp401506V  0.684
2013 Pluha?ová E, Mason PE, Jungwirth P. Ion pairing in aqueous lithium salt solutions with monovalent and divalent counter-anions. The Journal of Physical Chemistry. A. 117: 11766-73. PMID 23581250 DOI: 10.1021/Jp402532E  0.468
2013 Vazdar M, Jungwirth P, Mason PE. Aqueous guanidinium-carbonate interactions by molecular dynamics and neutron scattering: relevance to ion-protein interactions. The Journal of Physical Chemistry. B. 117: 1844-8. PMID 23245268 DOI: 10.1021/Jp310719G  0.456
2013 Uhlig F, Jungwirth P. Embedded cluster models for reactivity of the hydrated electron Zeitschrift Fur Physikalische Chemie. 227: 1583-1593. DOI: 10.1524/Zpch.2013.0402  0.381
2013 Pluhařová E, Marsalek O, Schmidt B, Jungwirth P. Ab Initio Molecular Dynamics Approach to a Quantitative Description of Ion Pairing in Water The Journal of Physical Chemistry Letters. 4: 4177-4181. DOI: 10.1021/Jz402177Q  0.83
2013 Pluhařová E, Schroeder C, Seidel R, Bradforth SE, Winter B, Faubel M, Slavíček P, Jungwirth P. Unexpectedly Small Effect of the DNA Environment on Vertical Ionization Energies of Aqueous Nucleobases The Journal of Physical Chemistry Letters. 4: 3766-3769. DOI: 10.1021/Jz402106H  0.792
2013 Uhlig F, Marsalek O, Jungwirth P. Electron at the surface of water: Dehydrated or not? Journal of Physical Chemistry Letters. 4: 338-343. DOI: 10.1021/jz3020953  0.696
2012 Uhlig F, Marsalek O, Jungwirth P. Unraveling the Complex Nature of the Hydrated Electron. The Journal of Physical Chemistry Letters. 3: 3071-5. PMID 26292252 DOI: 10.1021/Jz301449F  0.712
2012 Pluhařová E, Marsalek O, Schmidt B, Jungwirth P. Peptide salt bridge stability: from gas phase via microhydration to bulk water simulations. The Journal of Chemical Physics. 137: 185101. PMID 23163393 DOI: 10.1063/1.4765052  0.827
2012 Bardhan JP, Jungwirth P, Makowski L. Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies. The Journal of Chemical Physics. 137: 124101. PMID 23020318 DOI: 10.1063/1.4752735  0.41
2012 Pluha?ová E, On?ák M, Seidel R, Schroeder C, Schroeder W, Winter B, Bradforth SE, Jungwirth P, Slaví?ek P. Transforming anion instability into stability: contrasting photoionization of three protonation forms of the phosphate ion upon moving into water. The Journal of Physical Chemistry. B. 116: 13254-64. PMID 22970895 DOI: 10.1021/Jp306348B  0.761
2012 Buchholz M, Goletz CM, Grossmann F, Schmidt B, Heyda J, Jungwirth P. Semiclassical hybrid approach to condensed phase molecular dynamics: application to the I2Kr17 cluster. The Journal of Physical Chemistry. A. 116: 11199-210. PMID 22823338 DOI: 10.1021/Jp305084F  0.673
2012 Pegado L, Marsalek O, Jungwirth P, Wernersson E. Solvation and ion-pairing properties of the aqueous sulfate anion: explicit versus effective electronic polarization. Physical Chemistry Chemical Physics : Pccp. 14: 10248-57. PMID 22728656 DOI: 10.1039/C2Cp40711F  0.717
2012 Rembert KB, Paterová J, Heyda J, Hilty C, Jungwirth P, Cremer PS. Molecular mechanisms of ion-specific effects on proteins. Journal of the American Chemical Society. 134: 10039-46. PMID 22687192 DOI: 10.1021/Ja301297G  0.689
2012 Kubíčková A, Křížek T, Coufal P, Vazdar M, Wernersson E, Heyda J, Jungwirth P. Overcharging in biological systems: reversal of electrophoretic mobility of aqueous polyaspartate by multivalent cations. Physical Review Letters. 108: 186101. PMID 22681091 DOI: 10.1103/Physrevlett.108.186101  0.7
2012 Jurkiewicz P, Olżyńska A, Cwiklik L, Conte E, Jungwirth P, Megli FM, Hof M. Biophysics of lipid bilayers containing oxidatively modified phospholipids: insights from fluorescence and EPR experiments and from MD simulations. Biochimica Et Biophysica Acta. 1818: 2388-402. PMID 22634274 DOI: 10.1016/J.Bbamem.2012.05.020  0.619
2012 Mason PE, Wernersson E, Jungwirth P. Accurate description of aqueous carbonate ions: an effective polarization model verified by neutron scattering. The Journal of Physical Chemistry. B. 116: 8145-53. PMID 22630587 DOI: 10.1021/Jp3008267  0.437
2012 Vazdar M, Jurkiewicz P, Hof M, Jungwirth P, Cwiklik L. Behavior of 4-hydroxynonenal in phospholipid membranes. The Journal of Physical Chemistry. B. 116: 6411-5. PMID 22577896 DOI: 10.1021/Jp3044219  0.605
2012 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: 981-9. PMID 22528417 DOI: 10.1002/Elps.201100602  0.672
2012 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 Et Biophysica Acta. 1818: 609-16. PMID 22155683 DOI: 10.1016/J.Bbamem.2011.11.033  0.658
2012 Marsalek O, Uhlig F, VandeVondele J, Jungwirth P. Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics. Accounts of Chemical Research. 45: 23-32. PMID 21899274 DOI: 10.1021/Ar200062M  0.732
2012 Uhlig F, Marsalek O, Jungwirth P. Unraveling the complex nature of the hydrated electron Journal of Physical Chemistry Letters. 3: 3071-3075. DOI: 10.1021/jz301449f  0.688
2012 Vazdar M, Pluhařová E, Mason PE, Vácha R, Jungwirth P. Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization The Journal of Physical Chemistry Letters. 3: 2087-2091. DOI: 10.1021/Jz300805B  0.784
2012 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: 2021-2024. DOI: 10.1021/Jz3007657  0.466
2012 Vácha R, Marsalek O, Willard AP, Bonthuis DJ, Netz RR, 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: 107-111. DOI: 10.1021/Jz2014852  0.714
2012 Marsalek O, Uhlig F, Vandevondele J, Jungwirth P. Structure, dynamics, and reactivity of hydrated electrons by Ab initio molecular dynamics Accounts of Chemical Research. 45: 23-32. DOI: 10.1021/ar200062m  0.672
2011 Marsalek O, Elles CG, Pieniazek PA, Pluhařová E, VandeVondele J, Bradforth SE, Jungwirth P. Chasing charge localization and chemical reactivity following photoionization in liquid water. The Journal of Chemical Physics. 135: 224510. PMID 22168706 DOI: 10.1063/1.3664746  0.819
2011 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 : Pccp. 13: 19960-9. PMID 21993291 DOI: 10.1039/C1Cp22238D  0.666
2011 Wernersson E, Heyda J, Vazdar M, Lund M, Mason PE, Jungwirth P. Orientational dependence of the affinity of guanidinium ions to the water surface. The Journal of Physical Chemistry. B. 115: 12521-6. PMID 21985190 DOI: 10.1021/Jp207499S  0.81
2011 Volinsky R, Cwiklik L, Jurkiewicz P, Hof M, Jungwirth P, Kinnunen PK. Oxidized phosphatidylcholines facilitate phospholipid flip-flop in liposomes. Biophysical Journal. 101: 1376-84. PMID 21943418 DOI: 10.1016/J.Bpj.2011.07.051  0.603
2011 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 : Pccp. 13: 17555-63. PMID 21897935 DOI: 10.1039/C1Cp21009B  0.633
2011 Uhlig F, Marsalek O, Jungwirth P. From a localized H3O radical to a delocalized H3O+···e- solvent-separated pair by sequential hydration. Physical Chemistry Chemical Physics : Pccp. 13: 14003-9. PMID 21750807 DOI: 10.1039/C1Cp20764D  0.713
2011 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: 26-32. PMID 21740953 DOI: 10.1016/J.Biochi.2011.06.027  0.651
2011 Vazdar M, Vymětal J, Heyda J, Vondrášek J, Jungwirth P. Like-charge guanidinium pairing from molecular dynamics and ab initio calculations. The Journal of Physical Chemistry. A. 115: 11193-201. PMID 21721561 DOI: 10.1021/Jp203519P  0.739
2011 Gerber RB, Devlin JP, Jungwirth P. Tributes to Victoria Buch. The Journal of Physical Chemistry. A. 115: 5709-14. PMID 21671667 DOI: 10.1021/jp202297m  0.309
2011 Jungwirth P. Physical chemistry: Water's wafer-thin surface. Nature. 474: 168-9. PMID 21654795 DOI: 10.1038/474168A  0.398
2011 Heyda J, Kožíšek M, Bednárova L, Thompson G, Konvalinka J, Vondrášek J, Jungwirth P. Urea and guanidinium induced denaturation of a Trp-cage miniprotein. The Journal of Physical Chemistry. B. 115: 8910-24. PMID 21634379 DOI: 10.1021/Jp200790H  0.69
2011 Liu Y, Minofar B, Desyaterik Y, Dames E, Zhu Z, Cain JP, Hopkins RJ, Gilles MK, Wang H, Jungwirth P, Laskin A. Internal structure, hygroscopic and reactive properties of mixed sodium methanesulfonate-sodium chloride particles. Physical Chemistry Chemical Physics : Pccp. 13: 11846-57. PMID 21573304 DOI: 10.1039/C1Cp20444K  0.659
2011 Vácha R, Rick SW, Jungwirth P, de Beer AG, de Aguiar HB, Samson JS, Roke S. The orientation and charge of water at the hydrophobic oil droplet-water interface. Journal of the American Chemical Society. 133: 10204-10. PMID 21568343 DOI: 10.1021/Ja202081X  0.397
2011 Dempsey CE, Mason PE, Jungwirth P. Complex ion effects on polypeptide conformational stability: chloride and sulfate salts of guanidinium and tetrapropylammonium. Journal of the American Chemical Society. 133: 7300-3. PMID 21520945 DOI: 10.1021/Ja201349G  0.373
2011 Paterová J, Heyda J, Jungwirth P, Shaffer CJ, Révész Á, Zins EL, Schröder D. Microhydration of the magnesium(II) acetate cation in the gas phase. The Journal of Physical Chemistry. A. 115: 6813-9. PMID 21469716 DOI: 10.1021/Jp110463B  0.66
2011 Takahashi H, Maruyama K, Karino Y, Morita A, Nakano M, Jungwirth P, Matubayasi N. Energetic origin of proton affinity to the air/water interface. The Journal of Physical Chemistry. B. 115: 4745-51. PMID 21462940 DOI: 10.1021/Jp2015676  0.426
2011 Miller AE, Petersen PB, Hollars CW, Saykally RJ, Heyda J, Jungwirth P. Behavior of β-amyloid 1-16 at the air-water interface at varying pH by nonlinear spectroscopy and molecular dynamics simulations. The Journal of Physical Chemistry. A. 115: 5873-80. PMID 21413795 DOI: 10.1021/Jp110103J  0.688
2011 Pluharrová E, Jungwirth P, Bradforth SE, Slavícek P. Ionization of purine tautomers in nucleobases, nucleosides, and nucleotides: from the gas phase to the aqueous environment. The Journal of Physical Chemistry. B. 115: 1294-305. PMID 21247073 DOI: 10.1021/Jp110388V  0.751
2011 Jagoda-Cwiklik B, Cwiklik L, Jungwirth P. Behavior of the Eigen form of hydronium at the air/water interface. The Journal of Physical Chemistry. A. 115: 5881-6. PMID 21214229 DOI: 10.1021/Jp110078S  0.672
2011 Černušák I, Federič 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 Communications. 76: 585-603. DOI: 10.1135/Cccc2011047  0.348
2011 Petrov M, Cwiklik L, Jungwirth P. Interactions of molecular ions with model phospholipid membranes Collection of Czechoslovak Chemical Communications. 76: 695-711. DOI: 10.1135/Cccc2011026  0.667
2011 Uhlig F, Marsalek O, Jungwirth P. From a localized H3O radical to a delocalized H 3O+⋯e- solvent-separated pair by sequential hydration Physical Chemistry Chemical Physics. 13: 14003-14009. DOI: 10.1039/c1cp20764d  0.693
2011 Kubíčková A, Křížek T, Coufal P, Wernersson E, Heyda J, Jungwirth P. Guanidinium Cations Pair with Positively Charged Arginine Side Chains in Water The Journal of Physical Chemistry Letters. 2: 1387-1389. DOI: 10.1021/Jz2005495  0.703
2011 Ottosson N, Cwiklik L, Söderström J, Björneholm O, Öhrwall G, Jungwirth P. Increased Propensity of Iaq− for the Water Surface in Non-neutral Solutions: Implications for the Interfacial Behavior of H3Oaq+ and OHaq− The Journal of Physical Chemistry Letters. 2: 972-976. DOI: 10.1021/Jz2003233  0.647
2011 Jurkiewicz P, Beranova L, Cwiklik L, Jungwirth P, Hof M. Hydration and Mobility of Oxidized Phospholipid Bilayer: Fluorescence Solvent Relaxation and Fluorescence Correlation Spectroscopy Study Biophysical Journal. 100: 502a. DOI: 10.1016/J.Bpj.2010.12.2939  0.626
2010 Wernersson E, Jungwirth P. 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: 3233-40. PMID 26616785 DOI: 10.1021/Ct100465G  0.437
2010 Chen X, Minofar B, Jungwirth P, Allen HC. Interfacial molecular organization at aqueous solution surfaces of atmospherically relevant dimethyl sulfoxide and methanesulfonic Acid using sum frequency spectroscopy and molecular dynamics simulation. The Journal of Physical Chemistry. B. 114: 15546-53. PMID 21062065 DOI: 10.1021/Jp1078339  0.697
2010 Mason PE, Heyda J, Fischer HE, Jungwirth P. Specific interactions of ammonium functionalities in amino acids with aqueous fluoride and iodide. The Journal of Physical Chemistry. B. 114: 13853-60. PMID 20939557 DOI: 10.1021/Jp104840G  0.7
2010 Marsalek O, Uhlig F, Frigato T, Schmidt B, Jungwirth P. Dynamics of electron localization in warm versus cold water clusters. Physical Review Letters. 105: 043002. PMID 20867840 DOI: 10.1103/Physrevlett.105.043002  0.704
2010 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., 2009, 11, 10994. Physical Chemistry Chemical Physics : Pccp. 12: 14362-3; discussion . PMID 20865181 DOI: 10.1039/C001492C  0.621
2010 Wernersson E, Heyda J, Kubícková A, Krízek T, Coufal P, Jungwirth P. Effect of association with sulfate on the electrophoretic mobility of polyarginine and polylysine. The Journal of Physical Chemistry. B. 114: 11934-41. PMID 20726540 DOI: 10.1021/Jp1054342  0.693
2010 Heyda J, Lund M, Oncák M, Slavícek P, Jungwirth P. Reversal of Hofmeister ordering for pairing of NH4(+) vs alkylated ammonium cations with halide anions in water. The Journal of Physical Chemistry. B. 114: 10843-52. PMID 20677759 DOI: 10.1021/Jp101393K  0.82
2010 Ottosson N, Heyda J, Wernersson E, Pokapanich W, Svensson S, Winter B, Ohrwall G, Jungwirth P, Björneholm O. The influence of concentration on the molecular surface structure of simple and mixed aqueous electrolytes. Physical Chemistry Chemical Physics : Pccp. 12: 10693-700. PMID 20617257 DOI: 10.1039/C0Cp00365D  0.777
2010 Vácha R, Jurkiewicz P, Petrov M, Berkowitz ML, Böckmann RA, Barucha-Kraszewska J, Hof M, Jungwirth P. Mechanism of interaction of monovalent ions with phosphatidylcholine lipid membranes. The Journal of Physical Chemistry. B. 114: 9504-9. PMID 20593888 DOI: 10.1021/Jp102389K  0.625
2010 Heyda J, Mason PE, Jungwirth P. Attractive interactions between side chains of histidine-histidine and histidine-arginine-based cationic dipeptides in water. The Journal of Physical Chemistry. B. 114: 8744-9. PMID 20540588 DOI: 10.1021/Jp101031V  0.709
2010 Beranova L, Cwiklik L, Jurkiewicz P, Hof M, Jungwirth P. Oxidation changes physical properties of phospholipid bilayers: fluorescence spectroscopy and molecular simulations. Langmuir : the Acs Journal of Surfaces and Colloids. 26: 6140-4. PMID 20387820 DOI: 10.1021/La100657A  0.64
2010 Heyda J, Vincent JC, Tobias DJ, Dzubiella J, Jungwirth P. Ion specificity at the peptide bond: molecular dynamics simulations of N-methylacetamide in aqueous salt solutions. The Journal of Physical Chemistry. B. 114: 1213-20. PMID 20038160 DOI: 10.1021/Jp910953W  0.773
2010 Marsalek O, Frigato T, VandeVondele J, Bradforth SE, Schmidt B, Schütte C, Jungwirth P. Hydrogen forms in water by proton transfer to a distorted electron. The Journal of Physical Chemistry. B. 114: 915-20. PMID 19961167 DOI: 10.1021/Jp908986Z  0.774
2010 Marsalek O, Uhlig F, Frigato T, Schmidt B, Jungwirth P. Dynamics of electron localization in warm versus cold water clusters Physical Review Letters. 105. DOI: 10.1103/PhysRevLett.105.043002  0.679
2010 Lund M, Jagoda-Cwiklik B, Woodward CE, Vácha R, Jungwirth P. Dielectric interpretation of specificity of ion pairing in water Journal of Physical Chemistry Letters. 1: 300-303. DOI: 10.1021/Jz900151F  0.778
2010 Pluhařová E, Vrbka L, Jungwirth P. Effect of Surface Pollution on Homogeneous Ice Nucleation: A Molecular Dynamics Study The Journal of Physical Chemistry C. 114: 7831-7838. DOI: 10.1021/Jp9090238  0.749
2010 Marsalek 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: 20489-20495. DOI: 10.1021/Jp1049028  0.71
2010 Ottosson N, Faubel M, Bradforth SE, 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: 60-70. DOI: 10.1016/J.Elspec.2009.08.007  0.718
2010 Schröder D, Ducháčková L, Jušinski I, Eckert-Maksić 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: 14-18. DOI: 10.1016/J.Cplett.2010.03.019  0.664
2010 Cwiklik L, Jungwirth P. Massive oxidation of phospholipid membranes leads to pore creation and bilayer disintegration Chemical Physics Letters. 486: 99-103. DOI: 10.1016/J.Cplett.2010.01.010  0.597
2010 JUNGWIRTH P, BALLY T. ChemInform Abstract: The C4H×+ 8 Potential Energy Surface. Part 2. The (C2H4)×+ 2 Complex Cation and Its Reaction to the Radical Cations of Cyclobutane and 1-Butene. Cheminform. 24: no-no. DOI: 10.1002/CHIN.199345052  0.515
2010 JUNGWIRTH P, CARSKY P, BALLY T. ChemInform Abstract: The C4H×+ 8 Potential Energy Surface. Part 1. The Cyclobutane Radical Cation Cheminform. 24: no-no. DOI: 10.1002/CHIN.199345051  0.529
2009 Heyda J, Pokorná J, Vrbka L, Vácha R, Jagoda-Cwiklik B, Konvalinka J, Jungwirth P, Vondrásek J. Ion specific effects of sodium and potassium on the catalytic activity of HIV-1 protease. Physical Chemistry Chemical Physics : Pccp. 11: 7599-604. PMID 19950498 DOI: 10.1039/B905462F  0.685
2009 Ottosson N, Vácha R, Aziz EF, Pokapanich W, Eberhardt W, Svensson S, Ohrwall G, Jungwirth P, Björneholm O, Winter B. Large variations in the propensity of aqueous oxychlorine anions for the solution/vapor interface. The Journal of Chemical Physics. 131: 124706. PMID 19791911 DOI: 10.1063/1.3236805  0.607
2009 Svozil D, Frigato T, Havlas Z, Jungwirth P. Ab initio electronic structure of thymine anions. Physical Chemistry Chemical Physics : Pccp. 7: 840-5. PMID 19791370 DOI: 10.1039/B415007D  0.604
2009 Konvalinka J, Illnerová H, Hobza P, Horejsí V, Holý A, Jungwirth P, Paces V, Martásek P, Zlatuska J. Czech bibliometric system fosters mediocre research. Nature. 460: 1079. PMID 19713911 DOI: 10.1038/4601079C  0.39
2009 Mason PE, Dempsey CE, Vrbka L, Heyda J, Brady JW, Jungwirth P. Specificity of ion-protein interactions: complementary and competitive effects of tetrapropylammonium, guanidinium, sulfate, and chloride ions. The Journal of Physical Chemistry. B. 113: 3227-34. PMID 19708168 DOI: 10.1021/Jp8112232  0.715
2009 Vácha R, Berkowitz ML, Jungwirth P. Molecular model of a cell plasma membrane with an asymmetric multicomponent composition: water permeation and ion effects. Biophysical Journal. 96: 4493-501. PMID 19486672 DOI: 10.1016/J.Bpj.2009.03.010  0.633
2009 Slavícek P, Winter B, Faubel M, Bradforth SE, Jungwirth P. Ionization energies of aqueous nucleic acids: photoelectron spectroscopy of pyrimidine nucleosides and ab initio calculations. Journal of the American Chemical Society. 131: 6460-7. PMID 19374336 DOI: 10.1021/Ja8091246  0.795
2009 Vondrásek J, Mason PE, Heyda J, Collins KD, Jungwirth P. The molecular origin of like-charge arginine-arginine pairing in water. The Journal of Physical Chemistry. B. 113: 9041-5. PMID 19354258 DOI: 10.1021/Jp902377Q  0.737
2009 Vácha R, Siu SW, Petrov M, Böckmann RA, Barucha-Kraszewska J, Jurkiewicz P, Hof M, Berkowitz ML, Jungwirth P. Effects of alkali cations and halide anions on the DOPC lipid membrane. The Journal of Physical Chemistry. A. 113: 7235-43. PMID 19290591 DOI: 10.1021/Jp809974E  0.619
2009 Jungwirth P. Spiers Memorial Lecture. Ions at aqueous interfaces. Faraday Discussions. 141: 9-30; discussion 81-. PMID 19227348 DOI: 10.1039/B816684F  0.47
2009 Vácha R, Megyes T, Bakó I, Pusztai L, Jungwirth P. Benchmarking polarizable molecular dynamics simulations of aqueous sodium hydroxide by diffraction measurements. The Journal of Physical Chemistry. A. 113: 4022-7. PMID 19209921 DOI: 10.1021/Jp810399P  0.422
2009 Heyda J, Hrobárik T, Jungwirth P. Ion-specific interactions between halides and basic amino acids in water. The Journal of Physical Chemistry. A. 113: 1969-75. PMID 19053553 DOI: 10.1021/Jp807993F  0.719
2009 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: 42-7. PMID 18973869 DOI: 10.1016/J.Cis.2008.09.010  0.383
2009 Neshyba S, Nugent E, Roeselová M, Jungwirth P. Molecular dynamics study of ice-vapor interactions via the quasi-liquid layer Journal of Physical Chemistry C. 113: 4597-4604. DOI: 10.1021/Jp810589A  0.357
2009 Winter B, Faubel M, Vácha R, Jungwirth P. Reply to comments on Frontiers Article ‘Behavior of hydroxide at the water/vapor interface’ Chemical Physics Letters. 481: 19-21. DOI: 10.1016/J.Cplett.2009.09.010  0.601
2009 Wang X, Jagoda-Cwiklik B, Chi C, Xing X, Zhou M, Jungwirth P, Wang L. Microsolvation of the acetate anion [CH3CO2-(H2O)n, n= 1–3]: A photoelectron spectroscopy and ab initio computational study Chemical Physics Letters. 477: 41-44. DOI: 10.1016/J.Cplett.2009.06.074  0.357
2009 Winter B, Faubel M, Vácha R, Jungwirth P. Behavior of hydroxide at the water/vapor interface Chemical Physics Letters. 474: 241-247. DOI: 10.1016/J.Cplett.2009.04.053  0.648
2008 Ghosal S, Brown MA, Bluhm H, Krisch MJ, Salmeron M, Jungwirth P, Hemminger JC. Ion partitioning at the liquid/vapor interface of a multicomponent alkali halide solution: a model for aqueous sea salt aerosols. The Journal of Physical Chemistry. A. 112: 12378-84. PMID 19006284 DOI: 10.1021/Jp805490F  0.597
2008 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 : Pccp. 10: 5765-75. PMID 18956113 DOI: 10.1039/B806205F  0.718
2008 Aziz EF, Ottosson N, Eisebitt S, Eberhardt W, 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. The Journal of Physical Chemistry. B. 112: 12567-70. PMID 18707165 DOI: 10.1021/Jp805177V  0.615
2008 Vácha R, Horinek D, Berkowitz ML, Jungwirth P. Hydronium and hydroxide at the interface between water and hydrophobic media. Physical Chemistry Chemical Physics : Pccp. 10: 4975-80. PMID 18688542 DOI: 10.1039/B806432F  0.632
2008 Lund M, Vrbka L, Jungwirth P. Specific ion binding to nonpolar surface patches of proteins. Journal of the American Chemical Society. 130: 11582-3. PMID 18686949 DOI: 10.1021/Ja803274P  0.766
2008 Lund M, Jungwirth P, Woodward CE. Ion specific protein assembly and hydrophobic surface forces. Physical Review Letters. 100: 258105. PMID 18643709 DOI: 10.1103/Physrevlett.100.258105  0.777
2008 Pieniazek PA, VandeVondele J, Jungwirth P, Krylov AI, Bradforth SE. Electronic structure of the water dimer cation. The Journal of Physical Chemistry. A. 112: 6159-70. PMID 18563882 DOI: 10.1021/Jp802140C  0.715
2008 Frigato T, VandeVondele J, Schmidt B, Schütte 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. The Journal of Physical Chemistry. A. 112: 6125-33. PMID 18547038 DOI: 10.1021/Jp711545S  0.421
2008 Jagoda-Cwiklik B, Slavícek P, Nolting D, Winter B, Jungwirth P. Ionization of aqueous cations: photoelectron spectroscopy and ab initio calculations of protonated imidazole. The Journal of Physical Chemistry. B. 112: 7355-8. PMID 18461993 DOI: 10.1021/Jp802454S  0.736
2008 Vácha R, Cwiklik L, Rezác J, Hobza P, Jungwirth P, Valsaraj K, Bahr S, Kempter V. Adsorption of aromatic hydrocarbons and ozone at environmental aqueous surfaces. The Journal of Physical Chemistry. A. 112: 4942-50. PMID 18461919 DOI: 10.1021/Jp711813P  0.716
2008 Cwiklik L, Buck U, Kulig W, Kubisiak P, Jungwirth P. A sodium atom in a large water cluster: electron delocalization and infrared spectra. The Journal of Chemical Physics. 128: 154306. PMID 18433208 DOI: 10.1063/1.2902970  0.668
2008 Siu SW, Vácha R, Jungwirth P, Böckmann RA. Biomolecular simulations of membranes: physical properties from different force fields. The Journal of Chemical Physics. 128: 125103. PMID 18376978 DOI: 10.1063/1.2897760  0.322
2008 Jagoda-Cwiklik B, Slavícek P, Cwiklik L, Nolting D, Winter B, Jungwirth P. Ionization of imidazole in the gas phase, microhydrated environments, and in aqueous solution. The Journal of Physical Chemistry. A. 112: 3499-505. PMID 18335914 DOI: 10.1021/Jp711476G  0.813
2008 Lund M, Vacha R, Jungwirth P. Specific ion binding to macromolecules: effects of hydrophobicity and ion pairing. Langmuir : the Acs Journal of Surfaces and Colloids. 24: 3387-91. PMID 18294017 DOI: 10.1021/La7034104  0.786
2008 Aziz EF, Eisebitt S, Eberhardt W, Cwiklik L, Jungwirth P. Existence of oriented ion-hydroxide clusters in concentrated aqueous NaCl solution at pH 13. The Journal of Physical Chemistry. B. 112: 1262-6. PMID 18173255 DOI: 10.1021/Jp075031W  0.665
2008 Jungwirth P, Winter B. Ions at aqueous interfaces: from water surface to hydrated proteins. Annual Review of Physical Chemistry. 59: 343-66. PMID 18031215 DOI: 10.1146/Annurev.Physchem.59.032607.093749  0.66
2008 Pluhařová E, Jungwirth P. The Onset of Ion Solvation by ab initio Calculations: Comparison of Water and Methanol Collection of Czechoslovak Chemical Communications. 73: 733-744. DOI: 10.1135/Cccc20080733  0.779
2008 Lund M, Jungwirth P, Woodward CE. Ion specific protein assembly and hydrophobic surface forces Physical Review Letters. 100. DOI: 10.1103/PhysRevLett.100.258105  0.761
2008 Lund M, Jungwirth P. Patchy proteins, anions and the Hofmeister series Journal of Physics: Condensed Matter. 20: 494218. DOI: 10.1088/0953-8984/20/49/494218  0.79
2008 Vácha R, Buch V, Milet A, Devlin JP, Jungwirth P. Response to Comment on Autoionization at the surface of neat water: is the top layer pH neutral, basic, or acidic? by J. K. Beattie, Phys. Chem. Chem. Phys., 2007, 9, DOI: 10.1039/b713702h Physical Chemistry Chemical Physics. 10: 332-333. DOI: 10.1039/B714723F  0.647
2008 Vácha R, Zangi R, Engberts JBFN, 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: 7689-7692. DOI: 10.1021/Jp800888B  0.428
2008 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 The Journal of Physical Chemistry C. 112: 7631-7636. DOI: 10.1021/Jp711507F  0.654
2008 Mics Z, Kužel P, Jungwirth P, Bradforth SE. Photoionization of atmospheric gases studied by time-resolved terahertz spectroscopy Chemical Physics Letters. 465: 20-24. DOI: 10.1016/J.Cplett.2008.09.046  0.577
2008 Mahiuddin S, Minofar B, Borah JM, Das MR, 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: 217-221. DOI: 10.1016/J.Cplett.2008.07.085  0.712
2008 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: 112-115. DOI: 10.1016/J.Cplett.2008.05.075  0.654
2007 Jagoda-Cwiklik B, Vacha 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. The Journal of Physical Chemistry. B. 111: 14077-9. PMID 18052278 DOI: 10.1021/Jp709634T  0.789
2007 Vácha R, Buch V, Milet A, Devlin JP, Jungwirth P. Autoionization at the surface of neat water: is the top layer pH neutral, basic, or acidic? Physical Chemistry Chemical Physics : Pccp. 9: 4736-47. PMID 17712453 DOI: 10.1039/B704491G  0.671
2007 Jagoda-Cwiklik B, Wang XB, Woo HK, Yang J, Wang GJ, Zhou M, Jungwirth P, Wang LS. Microsolvation of the dicyanamide anion: [N(CN)(2)(-)](H(2)O)n (n = 0-12). The Journal of Physical Chemistry. A. 111: 7719-25. PMID 17658734 DOI: 10.1021/Jp071832N  0.31
2007 Jagoda-Cwiklik B, Jungwirth P, Rulísek L, Milko P, Roithová J, Lemaire J, Maitre P, Ortega JM, Schröder D. Micro-hydration of the MgNO3+ cation in the gas phase. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 1629-39. PMID 17600797 DOI: 10.1002/Cphc.200700196  0.357
2007 Cwiklik L, Andersson G, Dang LX, Jungwirth P. Segregation of inorganic ions at surfaces of polar nonaqueous liquids. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 1457-63. PMID 17520587 DOI: 10.1002/Cphc.200700039  0.668
2007 Sýkora J, Slavícek P, Jungwirth P, Barucha 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. The Journal of Physical Chemistry. B. 111: 5869-77. PMID 17488002 DOI: 10.1021/Jp0719255  0.603
2007 Buch V, Milet A, Vácha R, Jungwirth P, Devlin JP. Water surface is acidic. Proceedings of the National Academy of Sciences of the United States of America. 104: 7342-7. PMID 17452650 DOI: 10.1073/Pnas.0611285104  0.653
2007 Vrbka L, Jungwirth P. Homogeneous freezing of water starts in the subsurface. The Journal of Physical Chemistry. B. 110: 18126-9. PMID 16970424 DOI: 10.1021/Jp064021C  0.359
2007 Minofar B, Vacha 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. The Journal of Physical Chemistry. B. 110: 15939-44. PMID 16898748 DOI: 10.1021/Jp060627P  0.722
2007 Svozil D, Jungwirth P. Cluster model for the ionic product of water: accuracy and limitations of common density functional methods. The Journal of Physical Chemistry. A. 110: 9194-9. PMID 16854033 DOI: 10.1021/Jp0614648  0.383
2007 Vrbka L, Jungwirth P, Bauduin P, Touraud 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. The Journal of Physical Chemistry. B. 110: 7036-43. PMID 16571019 DOI: 10.1021/Jp0567624  0.391
2007 Petrov M, Minofar B, Vrbka L, Jungwirth P, Koelsch P, Motschmann H. Aqueous ionic and complementary zwitterionic soluble surfactants: molecular dynamics simulations and sum frequency generation spectroscopy of the surfaces. Langmuir : the Acs Journal of Surfaces and Colloids. 22: 2498-505. PMID 16519446 DOI: 10.1021/La0532095  0.733
2007 Frigato T, Svozil D, Jungwirth P. Valence- and dipole-bound anions of the thymine-water complex: ab initio characterization of the potential energy surfaces. The Journal of Physical Chemistry. A. 110: 2916-23. PMID 16509613 DOI: 10.1021/Jp054090B  0.37
2007 Rulíšek L, Exner O, Cwiklik L, Jungwirth P, Starý I, Pospíšil L, Havlas Z. On the Convergence of the Physicochemical Properties of [n]Helicenes The Journal of Physical Chemistry C. 111: 14948-14955. DOI: 10.1021/Jp075129A  0.71
2007 Minofar B, Jungwirth P, Das MR, Kunz W, Mahiuddin S. Propensity of Formate, Acetate, Benzoate, and Phenolate for the Aqueous Solution/Vapor Interface:  Surface Tension Measurements and Molecular Dynamics Simulations The Journal of Physical Chemistry C. 111: 8242-8247. DOI: 10.1021/Jp068804+  0.702
2007 Andersson G, Morgner H, Cwiklik L, Jungwirth P. Anions of Alkali Halide Salts at Surfaces of Formamide Solutions:  Concentration Depth Profiles and Surface Topography The Journal of Physical Chemistry C. 111: 4379-4387. DOI: 10.1021/Jp067726N  0.685
2007 Vrbka L, Jungwirth P. Molecular dynamics simulations of freezing of water and salt solutions Journal of Molecular Liquids. 134: 64-70. DOI: 10.1016/J.Molliq.2006.12.011  0.423
2006 Vrbka L, Vondrásek J, Jagoda-Cwiklik B, Vácha R, Jungwirth P. Quantification and rationalization of the higher affinity of sodium over potassium to protein surfaces. Proceedings of the National Academy of Sciences of the United States of America. 103: 15440-4. PMID 17032760 DOI: 10.1073/Pnas.0606959103  0.397
2006 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 : Pccp. 8: 4461-7. PMID 17001414 DOI: 10.1039/B610253K  0.418
2006 Wang XB, Woo HK, Jagoda-Cwiklik B, Jungwirth P, Wang LS. First steps towards dissolution of NaSO4- by water. Physical Chemistry Chemical Physics : Pccp. 8: 4294-6. PMID 16986071 DOI: 10.1039/B609941F  0.416
2006 Wick CD, Dang LX, Jungwirth P. Simulated surface potentials at the vapor-water interface for the KCl aqueous electrolyte solution. The Journal of Chemical Physics. 125: 24706. PMID 16848603 DOI: 10.1063/1.2218840  0.433
2006 Höfft O, Borodin A, Kahnert U, Kempter V, Dang LX, Jungwirth P. Surface segregation of dissolved salt ions. The Journal of Physical Chemistry. B. 110: 11971-6. PMID 16800503 DOI: 10.1021/Jp061437H  0.442
2006 Hrobárik T, Vrbka L, Jungwirth P. Selected biologically relevant ions at the air/water interface: a comparative molecular dynamics study. Biophysical Chemistry. 124: 238-42. PMID 16716493 DOI: 10.1016/J.Bpc.2006.04.010  0.448
2006 Wang XB, Woo HK, Wang LS, Minofar B, Jungwirth P. Determination of the electron affinity of the acetyloxyl radical (CH3COO) by low-temperature anion photoelectron spectroscopy and ab initio calculations. The Journal of Physical Chemistry. A. 110: 5047-50. PMID 16610823 DOI: 10.1021/Jp060138P  0.689
2006 Jungwirth P, Tobias DJ. Specific ion effects at the air/water interface. Chemical Reviews. 106: 1259-81. PMID 16608180 DOI: 10.1021/Cr0403741  0.364
2006 Winter B, Faubel M, Hertel IV, Pettenkofer C, Bradforth SE, 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: 3864-5. PMID 16551066 DOI: 10.1021/Ja0579154  0.806
2006 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. The Journal of Physical Chemistry. B. 109: 24108-20. PMID 16375403 DOI: 10.1021/Jp053344Q  0.711
2006 Nĕmec H, Kadlec F, Surendran S, Kuzel P, Jungwirth P. Ultrafast far-infrared dynamics probed by terahertz pulses: a frequency domain approach. I. Model systems. The Journal of Chemical Physics. 122: 104503. PMID 15836328 DOI: 10.1063/1.1857851  0.318
2005 Petersen PB, Saykally RJ, Mucha M, Jungwirth P. Enhanced concentration of polarizable anions at the liquid water surface: SHG spectroscopy and MD simulations of sodium thiocyanate [corrected]. The Journal of Physical Chemistry. B. 109: 10915-21. PMID 16852329 DOI: 10.1021/Jp050864C  0.429
2005 Gopalakrishnan S, Jungwirth P, Tobias DJ, Allen HC. Air-liquid interfaces of aqueous solutions containing ammonium and sulfate: spectroscopic and molecular dynamics studies. The Journal of Physical Chemistry. B. 109: 8861-72. PMID 16852054 DOI: 10.1021/Jp0500236  0.473
2005 Brown EC, Mucha M, Jungwirth P, Tobias DJ. Structure and vibrational spectroscopy of salt water/air interfaces: predictions from classical molecular dynamics simulations. The Journal of Physical Chemistry. B. 109: 7934-40. PMID 16851926 DOI: 10.1021/Jp0450336  0.442
2005 Mucha M, Frigato T, Levering LM, Allen HC, Tobias DJ, Dang LX, Jungwirth P. Unified molecular picture of the surfaces of aqueous acid, base, and salt solutions. The Journal of Physical Chemistry. B. 109: 7617-23. PMID 16851882 DOI: 10.1021/Jp0445730  0.448
2005 Minofar B, Vrbka L, Mucha M, Jungwirth P, Yang X, Wang XB, Fu YJ, Wang LS. Interior and interfacial aqueous solvation of benzene dicarboxylate dianions and their methylated analogues: A combined molecular dynamics and photoelectron spectroscopy study. The Journal of Physical Chemistry. A. 109: 5042-9. PMID 16833856 DOI: 10.1021/Jp050836U  0.719
2005 Vrbka L, Jungwirth P. Brine rejection from freezing salt solutions: a molecular dynamics study. Physical Review Letters. 95: 148501. PMID 16241699 DOI: 10.1103/Physrevlett.95.148501  0.396
2005 Mics Z, Kadlec F, Kuzel P, Jungwirth P, Bradforth SE, Apkarian VA. Nonresonant ionization of oxygen molecules by femtosecond pulses: plasma dynamics studied by time-resolved terahertz spectroscopy. The Journal of Chemical Physics. 123: 104310. PMID 16178600 DOI: 10.1063/1.2032987  0.568
2005 Winter B, Weber R, Hertel IV, Faubel M, Jungwirth P, Brown EC, Bradforth SE. 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: 7203-14. PMID 15884962 DOI: 10.1021/Ja042908L  0.763
2005 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: 70-74. DOI: 10.1016/J.Cplett.2005.06.009  0.424
2005 Winter B, Weber R, Hertel IV, Faubel M, Vrbka L, Jungwirth P. Effect of bromide on the interfacial structure of aqueous tetrabutylammonium iodide: Photoelectron spectroscopy and molecular dynamics simulations Chemical Physics Letters. 410: 222-227. DOI: 10.1016/J.Cplett.2005.05.084  0.666
2005 Fárník M, Nahler NH, Buck U, Slavíček P, Jungwirth P. Photodissociation of HBr on the surface of Arn clusters at 193nm Chemical Physics. 315: 161-170. DOI: 10.1016/J.Chemphys.2005.03.025  0.618
2005 Jungwirth P, Rosenfeld D, Buch V. A possible new molecular mechanism of thundercloud electrification Atmospheric Research. 76: 190-205. DOI: 10.1016/J.Atmosres.2004.11.016  0.611
2004 Minofar B, Mucha M, Jungwirth P, Yang X, Fu YJ, Wang XB, Wang LS. Bulk versus interfacial aqueous solvation of dicarboxylate dianions. Journal of the American Chemical Society. 126: 11691-8. PMID 15366917 DOI: 10.1021/Ja047493I  0.739
2004 Ronen S, Nachtigallová D, Schmidt B, Jungwirth P. Nonadiabatic chemical reaction triggered by electron photodetachment: an ab initio quantum dynamical study. Physical Review Letters. 93: 048301. PMID 15323798 DOI: 10.1103/Physrevlett.93.048301  0.328
2004 Slavicek P, Jungwirth P, Lewerenz M, Nahler NH, Farnik M, Buck U. Photodissociation of hydrogen iodide on the surface of large argon clusters: the orientation of the librational wave function and the scattering from the cluster cage. The Journal of Chemical Physics. 120: 4498-511. PMID 15268618 DOI: 10.1063/1.1643895  0.6
2004 Kadlec F, Kadlec C, Kuzel P, Slavícek P, Jungwirth P. Optical pump-terahertz probe spectroscopy of dyes in solutions: probing the dynamics of liquid solvent or solid precipitate? The Journal of Chemical Physics. 120: 912-7. PMID 15267927 DOI: 10.1063/1.1633256  0.622
2004 Yang X, Fu YJ, Wang XB, Slavícek P, Mucha M, Jungwirth P, Wang LS. Solvent-mediated folding of a doubly charged anion. Journal of the American Chemical Society. 126: 876-83. PMID 14733563 DOI: 10.1021/Ja038108C  0.657
2004 Svozil D, Jungwirth P, Havlas Z. Electron Binding to Nucleic Acid Bases. Experimental and Theoretical Studies. A Review Collection of Czechoslovak Chemical Communications. 69: 1395-1428. DOI: 10.1135/Cccc20041395  0.582
2004 Vrbka L, Jungwirth P. Counter-Ion Effects and Interfacial Properties of Aqueous Tetrabutylammonium Halide Solutions Australian Journal of Chemistry. 57: 1211. DOI: 10.1071/Ch04125  0.463
2004 Yang X, Kiran B, Wang X, Wang L, 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† The Journal of Physical Chemistry A. 108: 7820-7826. DOI: 10.1021/Jp0496396  0.408
2004 Winter B, Weber R, Schmidt PM, Hertel IV, Faubel M, Vrbka L, Jungwirth P. Molecular Structure of Surface-Active Salt Solutions:  Photoelectron Spectroscopy and Molecular Dynamics Simulations of Aqueous Tetrabutylammonium Iodide† The Journal of Physical Chemistry B. 108: 14558-14564. DOI: 10.1021/Jp0493531  0.654
2004 Vácha R, Slaví?ek P, Mucha M, Finlayson-Pitts BJ, Jungwirth P. Adsorption of atmospherically relevant gases at the air/water interface: Free energy profiles of aqueous solvation of N 2, O 2, O 3, OH, H 2O, HO 2, and H 2O 2 Journal of Physical Chemistry A. 108: 11573-11579. DOI: 10.1021/Jp046268K  0.377
2004 Vrbka L, Mucha M, Minofar B, Jungwirth P, Brown EC, Tobias DJ. Propensity of soft ions for the air/water interface Current Opinion in Colloid & Interface Science. 9: 67-73. DOI: 10.1016/J.Cocis.2004.05.028  0.726
2003 Mucha M, Hrobárik T, Jungwirth P. Surface tension from molecular dynamics simulation: Adsorption at the gas-liquid interface Israel Journal of Chemistry. 43: 393-397. DOI: 10.1560/Ww15-Pbew-M3W4-Uagn  0.377
2003 Jungwirth P, Buch V. Van der Waals Attraction and Coalescence of Aqueous Salt Nanodroplets Collection of Czechoslovak Chemical Communications. 68: 2283-2291. DOI: 10.1135/Cccc20032283  0.648
2003 Salvador P, Curtis JE, Tobias DJ, Jungwirth P. Polarizability of the nitrate anion and its solvation at the air/water interface Physical Chemistry Chemical Physics. 5: 3752-3757. DOI: 10.1039/B304537D  0.414
2003 Hendrik Nahler N, Baumfalk R, Buck U, Vach H, Slavíček P, Jungwirth P. Photodissociation of HBr in and on Arnclusters: the role of the position of the molecule Phys. Chem. Chem. Phys.. 5: 3394-3401. DOI: 10.1039/B304511K  0.612
2003 Slavíček P, Jungwirth P, Lewerenz M, Nahler NH, Fárník M, Buck U. Pickup and Photodissociation of Hydrogen Halides in Floppy Neon Clusters The Journal of Physical Chemistry A. 107: 7743-7754. DOI: 10.1021/Jp0357525  0.615
2003 Mucha M, Jungwirth P. Salt Crystallization from an Evaporating Aqueous Solution by Molecular Dynamics Simulations The Journal of Physical Chemistry B. 107: 8271-8274. DOI: 10.1021/Jp034461T  0.345
2003 Roeselová M, Jungwirth P, Tobias DJ, Gerber RB. Impact, Trapping, and Accommodation of Hydroxyl Radical and Ozone at Aqueous Salt Aerosol Surfaces. A Molecular Dynamics Study The Journal of Physical Chemistry B. 107: 12690-12699. DOI: 10.1021/Jp030592I  0.555
2003 Jungwirth P, Curtis JE, Tobias DJ. Polarizability and aqueous solvation of the sulfate dianion Chemical Physics Letters. 367: 704-710. DOI: 10.1016/S0009-2614(02)01782-7  0.443
2002 Jungwirth P, Gerber RB, Ratner MA. Quantum simulations of vibrational dephasing of molecules in a cryogenic environment: HArF in an argon cluster Israel Journal of Chemistry. 42: 157-162. DOI: 10.1560/B2R2-Bmua-Am1L-Hcmb  0.518
2002 Šindelka M, Špirko V, Jungwirth P. Electrons weakly bound to hydrogen bonded clusters: A pseudopotential model including dispersion interactions The Journal of Chemical Physics. 117: 5113-5123. DOI: 10.1063/1.1499486  0.364
2002 Roeselová M, Mucha M, Schmidt B, Jungwirth P. Quantum Dynamics and Spectroscopy of Electron Photodetachment in Cl-···H2O and Cl-···D2O Complexes The Journal of Physical Chemistry A. 106: 12229-12241. DOI: 10.1021/Jp0216171  0.391
2002 Bradforth SE, Jungwirth P. Excited States of Iodide Anions in Water:  A Comparison of the Electronic Structure in Clusters and in Bulk Solution The Journal of Physical Chemistry A. 106: 1286-1298. DOI: 10.1021/Jp013068P  0.653
2001 Jungwirth P, Krylov AI. Small doped 3He clusters: A systematic quantum chemistry approach to fermionic nuclear wave functions and energies Journal of Chemical Physics. 115: 10214-10219. DOI: 10.1063/1.1409355  0.523
2001 Žďánska 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 The Journal of Chemical Physics. 115: 5974-5983. DOI: 10.1063/1.1391263  0.305
2001 Tobias DJ, Jungwirth P, Parrinello M. Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl−(H2O)6 complex The Journal of Chemical Physics. 114: 7036-7044. DOI: 10.1063/1.1360200  0.428
2001 Slavı́ček 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) The Journal of Chemical Physics. 114: 1539-1548. DOI: 10.1063/1.1333705  0.598
2000 Jungwirth P, Špirko V. Double tunneling: An overlooked quantum effect in anionic molecular clusters Physical Review Letters. 84: 1140-1143. PMID 11017463 DOI: 10.1103/Physrevlett.84.1140  0.352
2000 Knipping EM, Lakin MJ, Foster KL, Jungwirth P, Tobias DJ, Gerber RB, Dabdub D, Finlayson-Pitts BJ. Experiments and simulations of ion-enhanced interfacial chemistry on aqueous NaCl aerosols Science (New York, N.Y.). 288: 301-6. PMID 10764637 DOI: 10.1126/Science.288.5464.301  0.593
2000 Žďánská P, Slavı́ček P, Jungwirth P. HCl photodissociation on argon clusters: Effects of sequential solvation and librational preexcitation The Journal of Chemical Physics. 112: 10761-10766. DOI: 10.1063/1.481720  0.598
2000 Kratochvíl M, Engkvist O, Vacek J, Jungwirth P, Hobza P. Methylated uracil dimers: potential energy and free energy surfaces Physical Chemistry Chemical Physics. 2: 2419-2424. DOI: 10.1039/B001022G  0.498
2000 Jungwirth P. How Many Waters Are Necessary To Dissolve a Rock Salt Molecule? The Journal of Physical Chemistry A. 104: 145-148. DOI: 10.1021/Jp993010Z  0.401
2000 Slavíček P, Žďánská aP, Jungwirth P, and RB, 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: 7793-7802. DOI: 10.1021/Jp001262Q  0.598
2000 Roeselová M, Kaldor U, Jungwirth P. Ultrafast Dynamics of Chlorine−Water and Bromine−Water Radical Complexes Following Electron Photodetachment in Their Anionic Precursors The Journal of Physical Chemistry A. 104: 6523-6531. DOI: 10.1021/Jp0002594  0.411
2000 Knospe O, Jungwirth P. Electron photodetachment in C60−: Quantum molecular dynamics with a non-empirical, `on-the-fly' calculated potential Chemical Physics Letters. 317: 529-534. DOI: 10.1016/S0009-2614(99)01401-3  0.373
2000 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: 281-286. DOI: 10.1016/S0009-2614(00)00372-9  0.305
1999 Jungwirth P, Gerber RB. Quantum Molecular Dynamics of Ultrafast Processes in Large Polyatomic Systems. Chemical Reviews. 99: 1583-1606. PMID 11849003  0.401
1999 Žďánská P, Schmidt B, Jungwirth P. Photolysis of hydrogen chloride embedded in the first argon solvation shell: Rotational control and quantum dynamics of photofragments The Journal of Chemical Physics. 110: 6246-6256. DOI: 10.1063/1.478529  0.335
1999 Jungwirth P, Roeselová M, Gerber RB. Optimal coordinates for separable approximations in quantum dynamics of polyatomic systems: Coordinate choice criteria and error estimates The Journal of Chemical Physics. 110: 9833-9841. DOI: 10.1063/1.478037  0.493
1999 Slavı́ček 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: 561-568. DOI: 10.1016/S0009-2614(98)01437-7  0.612
1998 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 Communications. 63: 1321-1328. DOI: 10.1135/Cccc19981321  0.626
1998 Roeselová M, Jacoby G, Kaldor U, Jungwirth P. Relaxation of chlorine anions solvated in small water clusters upon electron photodetachment. Chemical Physics Letters. 293: 309-316. DOI: 10.1016/S0009-2614(98)00769-6  0.358
1998 Jungwirth P. Librational control of reactions in large clusters Chemical Physics Letters. 289: 324-328. DOI: 10.1016/S0009-2614(98)00446-1  0.308
1997 Jungwirth P, Fredj E, Gerber RB. Quantum molecular dynamics of large systems beyond separable approximation: The configuration interaction classical separable potential method The Journal of Chemical Physics. 107: 8963-8974. DOI: 10.1063/1.475188  0.491
1997 Hrouda V, Bally T, Čársky P, Jungwirth P. The C4H4•+Potential Energy Surface. 2. The Jahn−Teller Stabilization of Ionized Tetrahedrane and Its Rearrangement to Cyclobutadiene Radical Cation†,1 The Journal of Physical Chemistry A. 101: 3918-3924. DOI: 10.1021/Jp962287L  0.586
1997 Jungwirth P, Fredj E, Ždánská P, Gerber R. Quantum dynamics of large polyatomic systems using classical separable potentials Computers & Chemistry. 21: 419-429. DOI: 10.1016/S0097-8485(97)00016-8  0.481
1997 Jungwirth P, Schmidt B. Quantum dynamics following electron photodetachment in the Ift-Ar2 complex. How good are the new separable and non-separable simulation methods? Chemical Physics Letters. 275: 127-136. DOI: 10.1016/S0009-2614(97)00716-1  0.332
1996 Jungwirth P, Fredj E, Gerber RB. Ultrafast quantum dynamics and resonance Raman spectroscopy of photoexcited I2(B) in large argon and xenon clusters The Journal of Chemical Physics. 104: 9332-9339. DOI: 10.1063/1.471678  0.508
1996 Jungwirth P, Gerber RB. Quantum dynamics simulations of nonadiabatic processes in many‐atom systems: Photoexcited Ba(Ar)10 and Ba(Ar)20 clusters The Journal of Chemical Physics. 104: 5803-5814. DOI: 10.1063/1.471312  0.521
1995 Jungwirth P, Gerber RB. Quantum dynamics of large polyatomic systems using a classically based separable potential method The Journal of Chemical Physics. 102: 6046-6056. DOI: 10.1063/1.469339  0.512
1995 Jungwirth P, Gerber RB. Quantum dynamics of many‐atom systems by the classically based separable potential (CSP) method: Calculations for I−(Ar)12in full dimensionality The Journal of Chemical Physics. 102: 8855-8864. DOI: 10.1063/1.468939  0.515
1995 Roeselová M, Bally T, Jungwirth P, Čársky P. Cyclobutadiene radical cation. An ab initio study of the Jahn-Teller surface Chemical Physics Letters. 234: 395-404. DOI: 10.1016/0009-2614(94)00056-V  0.584
1994 Jungwirth P, Zahradnik R. Association and dissociation of nonpolar and polar van der Waals pairs in water. Manifestation of the hydrophobic and hydrophilic effect The Journal of Physical Chemistry. 98: 1328-1332. DOI: 10.1021/J100055A046  0.6
1994 Jungwirth P, Zahradník R. The entropy driven hydrophobic effect as a function of solute—solvent interactions. A molecular dynamics study Chemical Physics Letters. 217: 319-324. DOI: 10.1016/0009-2614(93)E1402-3  0.586
1994 Zahradník R, Jungwirth P, Urban J, Polášek M. Stability of Charge-Transfer Complexes of CS2with PH3and its derivatives:Ab initioMRSDCI/CASSCF Study Helvetica Chimica Acta. 77: 1810-1816. DOI: 10.1002/Hlca.19940770712  0.513
1993 Jungwirth P, Bally T. The C4H8.bul.+ potential energy surface. 2. The (C2H4)2.bul.+ complex cation and its reaction to the radical cations of cyclobutane and 1-butene Journal of the American Chemical Society. 115: 5783-5789. DOI: 10.1021/Ja00066A051  0.551
1993 Jungwirth P, Carsky P, Bally T. The C4H8.bul.+ potential energy surface. 1. The cyclobutane radical cation Journal of the American Chemical Society. 115: 5776-5782. DOI: 10.1021/Ja00066A050  0.584
1993 Jungwirth P, Zahradník R. On the stability of XH3YH3 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. 283: 317-320. DOI: 10.1016/0166-1280(93)87143-2  0.461
1993 Jungwirth P, Zahradník R. Is the water-induced potential of mean torsion of n-butane transferable to longer n-alkanes? Chemical Physics Letters. 212: 211-217. DOI: 10.1016/0009-2614(93)89316-A  0.539
1992 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: 29-35. DOI: 10.1016/0009-2614(92)86097-2  0.518
1992 Jungwirth P, Čársky P, Bally T. The Jahn—Teller potential energy surface of H+4 Chemical Physics Letters. 195: 371-376. DOI: 10.1016/0009-2614(92)85619-L  0.552
1989 Jungwirth P, Skála 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: 502-506. DOI: 10.1016/0009-2614(89)87028-9  0.506
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