Publications

Journal publications

[20] Elise Duboué-Dijon, Eva Pluhařová, Dominik Domin, Kakali Sen, Aoife C. Fogarty, Nicolas Chéron, and Damien Laage Coupled Valence-Bond State Molecular Dynamics Description of an Enzyme-Catalyzed Reaction in a Non-Aqueous Organic Solvent Journal of Physical Chemistry B 2017, 121, 7027–7041.

[19] Eva Pluhařová, Damien Laage, and Pavel Jungwirth Size and Origins of Long-Range Orientational Water Correlations in Dilute Aqueous Salt Solutions Journal of Physical Chemistry Letters 2017, 8, 2031–2035.

[18] Eva Pluhařová, Marcel D.  Baer, Gregory K. Schenter, Pavel Jungwirth, and Christopher J. Mundy The Dependence of the Rate of LiF Ion Pairing on the Description of Molecular Interaction Journal of Physical Chemistry B 2016, 120, 1749–1758.

[17] Alena HabartováLaureline HormainEva Pluhařová Stéphane BriquezMaurice MonnervilleCéline Toubin, and Martina Roeselová Molecular Simulations of Halomethanes at the Air/Ice Interface Journal of Physical Chemistry A 2015119, 10052–10059.

[16] Miriam Kohagen, Eva Pluhařová, Philip E. Mason, and Pavel Jungwirth Exploring Ion–Ion Interactions in Aqueous Solutions by a Combination of Molecular Dynamics and Neutron Scattering Journal of Physical Chemistry Letters 2015, 6, 1563–1567. 

[15] Eva PluhařováPetr Slavíček, and Pavel Jungwirth Modeling Photoionization of Aqueous DNA and Its Components Accounts of Chemical Research 2015, 48, 1209–1217.

[14] Christi A. SchroederEva PluhařováRobert SeidelWilliam P. SchroederManfred FaubelPetr SlavíčekBernd Winter , Pavel Jungwirth, and Stephen E. Bradforth Oxidation Half-Reaction of Aqueous Nucleosides and Nucleotides via Photoelectron Spectroscopy Augmented by ab Initio Calculations Journal of American Chemical Society 2015137, 201–209.

[13] Vladimír Palivec, Eva Pluhařová, Isaak Unger, Bernd Winter, and Pavel Jungwirth DNA Lesion Can Facilitate Base Ionization: Vertical Ionization Energies of Aqueous 8-Oxoguanine and its Nucleoside and Nucleotide Journal of Physical Chemistry B 2014, 11813833–13837 .

[12] Eva Pluhařová, Marcel D.  Baer, Christopher J. Mundy, Burkhard Schmidt, and Pavel Jungwirth Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics Journal of Physical Chemistry Letters 20145, 2235-2240. 

[11] Eva Pluhařová, Henry E. Fischer, Philip E. Mason, and Pavel Jungwirth Hydration of the chloride ion in concentrated aqueous solutions using neutron scattering and molecular dynamics Molecular Physics 2014112, 1230-1240. 

[10] Eva Pluhařová, Ondrej Marsalek, Burkhard Schmidt, and Pavel Jungwirth Ab Initio Molecular Dynamics Approach to a Quantitative Description of Ion Pairing in Water  Journal of Physical Chemistry Letters 2013, 4, 4177-4181. 

[9] Eva Pluhařová, Christi Schroeder, Robert Seidel, Stephen E. Bradforth, Bernd Winter, Manfred Faubel ,Petr Slavíček, and Pavel Jungwirth Unexpectedly Small Effect of the DNA Environment on Vertical Ionization Energies of Aqueous Nucleobases Journal of Physical Chemistry Letters 2013, 4, 3766–3769 .

[8]  Eva Pluhařová, Philip E. Mason, Pavel Jungwirth Ion Pairing in Aqueous Lithium Salt Solutions with Monovalent and Divalent Counter-Anions Journal of Physical Chemistry A 2013, 117, 11766–11773 .

[7] Eva Pluhařová, Ondrej Marsalek, Burkhard Schmidt, and Pavel Jungwirth Peptide salt bridge stability: From gas phase via microhydration to bulk water simulations The Journal of Chemical Physics 2012, 137, 185101.

[6] Eva Pluhařová, Milan Ončák, Robert Seidel, Christi Schroeder, William Schroeder, Bernd Winter, Stephen E Bradforth, Pavel Jungwirth and Petr Slavíček Transforming Anion Instability into Stability: Contrasting Photoionization of Three Protonation Forms of the Phosphate Ion upon Moving into Water Journal of Physical Chemistry B 2012, 116, 13254–13264 .

[5] Mario Vazdar, Eva Pluhařová, Phil E. Mason, Robert Vácha, Pavel Jungwirth Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization The Journal of Physical Chemistry Letters 20123,  2087-2091.

[4] Ondrej Marsalek, Christopher G Elles, Piotr A Pieniazek, Eva Pluhařová, Joost VandeVondele, Stephen E Bradforth, Pavel Jungwirth Chasing charge localization and chemical reactivity following photoionization in liquid water The Journal of Chemical Physics 2011135,  224510.

[3] Eva Pluhařová, Pavel Jungwirth, Stephen E Bradforth, Petr Slavíček Ionization of purine tautomers in nucleobases, nucleosides, and nucleotides: from the gas phase to the aqueous environment The Journal of Physical Chemistry B 2011, 115, 1294-1305.

[2] Eva Pluhařová, Luboš Vrbka, Pavel Jungwirth Effect of Surface Pollution on Homogeneous Ice Nucleation: A Molecular Dynamics Study The Journal of Physical Chemistry C 2010, 114, 7831-7838.

[1] Eva Pluhařová, Pavel Jungwirth The Onset of Ion Solvation by ab initio Calculations: Comparison of Water and Methanol Collection of Czechoslovak Chemical Communications  2008, 73, 733-744.

Book chapter

[1] Eva Pluhařová, Nicolas Chéron and Damien Laage: Effects of Water and Non-aqueous Solvents on Enzyme Activity in Simulating Enzyme Reactivity : Computational Methods in Enzyme Catalysis,  Editors: Inaki Tunon, Vicent Moliner, The Royal Society of Chemistry 2017

Lectures at conferences

  • Eva Pluhařová, Elise Duboué-Dijon, Nicolas Chéron, Kakali Sen, Dominik Domin and Damien Laage: Theoretical Study of the Role of Water in Enzyme Catalysis Gordon Research Seminar 30. – 31. 7. 2016, Holderness, USA.
  • Eva Pluhařová: Why do some salts accelerate water dynamics? La Journée Jeunes Chercheurs du Département de Chimie 5. 4. 2016, Paris, France.
    Awarded the prize for he best presentation
  • Eva Pluhařová, Elise Duboué-Dijon, Kakali Sen, Dominik Domin and Damien Laage: Theoretical study of enzyme catalysis in non-aqueous solvent 14th Central European Symposium on Theoretical Chemistry, 6. – 9. 9. 2015, Banská Bystrica, Slovakia.
  • Eva Pluhařová, Guillaume Stirnemann, Pavel Jungwirth and Damien Laage: Why do some salts accelerate water dynamics? 250th American Chemical Society National Meeting & Exposition 2015, Boston, USA.
  • Eva Pluhařová: Solvent effects on ion pairing and photoionization in water, 4th Conference of the Czech Society for Mass Spectrometry, 2015, Hradec Hrálové, Czech Republic [presentation.pptx].
    Awarded Zdeněk Herman prize for a Ph.D. thesis
  • Eva Pluhařová, Ondrej Marsalek, Burkhard Schmidt and Pavel Jungwirth: Peptide salt bridge stability: From gas phase via microhydration to bulk water, Gordon Research Seminar 2012, Holderness, USA.
  • Eva Pluhařová, Luboš Vrbka and Pavel Jungwirth: The effect of surface pollution on homogeneous ice nucleation18th International Conference on Nucleation and Atmospheric Aerosols, 2009, Prague, Czech Republic [presentation.ppt].

Posters at conferences

  • Eva Pluhařová, Guillaume Stirnemann, Pavel Jungwirth and Damien Laage: Why do some salts accelerate water dynamics? Future of Chemical Physics 31. 8. – 2. 9. 2016, Oxford, UK.
  • Eva Pluhařová, Guillaume Stirnemann, Pavel Jungwirth and Damien Laage: Why do some salts accelerate water dynamics? Gordon Research Conference 31. 7. – 5.  8. 2016, Holderness, USA.
  • Eva Pluhařová, Guillaume Stirnemann, Pavel Jungwirth and Damien Laage: Why do some salts accelerate water dynamics? Presented during the Sci-Mix session of 250th American Chemical Society National Meeting & Exposition 2015, Boston, USA.
  • Eva Pluhařová, Elise Duboué-Dijon, Kakali Sen, Dominik Domin, Damien Laage: Theoretical study of enzyme catalysis in non-aqueous solvent, Computational Molecular Science, 2015, Warwick, UK.
  • Eva Pluhařová, Marcel D. Baer, Christopher J. Mundy, Burkhard Schmidt and Pavel Jungwirth: Ion-Ion and Ion-Peptide Bond Interaction in Water by Ab initio Molecular Dynamics: Free Energies and Spectral SignaturesGordon Research Conference 2014, Holderness, USA [poster.pdf].
  • Eva Pluhařová, Burkhard Schmidt, Pavel Jungwirth: The Ab Initio Molecular Dynamics Approach to Ion Pairing in Water: The Pathological Case of Lithium Fluoride, 12th Central European Symposium on Theoretical Chemistry 2013, Znojmo, Czech Republic.
  • Eva Pluhařová, Burkhard Schmidt, Pavel Jungwirth: The Ab Initio Molecular Dynamics Approach to Ion Pairing in Water: The Pathological Case of Lithium FluorideCPMD-Meeting 2013, Leipzig, Germany.
  • Eva Pluhařová, Philip E. Mason and Pavel Jungwirth: Ion pairing of Li+ in water by classical and ab initio molecular dynamics, and neutron scattering, Faraday Discussion 2012, Oxford, United Kingdom [poster.pdf].
    Awarded the Skinner poster prize
  • Eva Pluhařová, Ondrej Marsalek, Burkhard Schmidt and Pavel Jungwirth: Peptide salt bridge stability: From gas phase via microhydration to bulk waterGordon Research Conference 2012, Holderness, USA, [poster.pdf].
  • Eva Pluhařová, Petr Slavíček and Pavel Jungwirth: Photoionization of the three protonation forms of phosphate ion: From anion instability to stability upon moving to water,  XIX. International Conference on “Horizons in Hydrogen Bond Research” 2011,  Goettingen, Germany[poster.pdf].
  • Eva Pluhařová, Petr Slavíček and Pavel Jungwirth, Ionization of nucleic acid components: From the gas phase to the aqueous environment, 3rd Quantum Bioinorganic Chemistry Conference, 2011, Český Krumlov, Czech Republic.
  • Eva Pluhařová, Petr Slavíček, Bernd Winter, Stephen E. Bradforth and Pavel Jungwirth: Ionization of nucleic acid components: From the gas phase to the aqueous environment Gordon Research Conference 2010, Holderness, USA [poster.pdf].
  • Eva Pluhařová, Luboš Vrbka and Pavel Jungwirth, Ice nucleation in neat and polluted waterESF Research Conference on water interfaces in physics, chemistry and biology, 2007, Obergurgl, Austria.
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