Pavel Jungwirth
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Czech chemist and university educator
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Chemistry
Pavel Jungwirth's Degrees
- PhD Chemistry Charles University
- Masters Chemistry Charles University
Why Is Pavel Jungwirth Influential?
(Suggest an Edit or Addition)According to Wikipedia, Pavel Jungwirth is a Czech physical chemist. Since 2004, he has been the head of the Senior Research Group at the Institute of Organic Chemistry and Biochemistry of the Czech Academy of Sciences. He has also been a professor in the Faculty of Mathematics and Physics at Charles University since 2000. He has also been a senior editor of the Journal of Physical Chemistry since 2009. He is popularly known for studying the explosive reaction between alkali metals, such as sodium and potassium, and water; his research on this subject indicates that these reactions result from a Coulomb explosion. He and his colleagues have also discovered a way to slow down this reaction, which they used to determine the source of a blue flash that is briefly produced during the reaction.
Pavel Jungwirth's Published Works
Number of citations in a given year to any of this author's works
Total number of citations to an author for the works they published in a given year. This highlights publication of the most important work(s) by the author
Published Works
- Specific ion effects at the air/water interface. (2006) (1073)
- Beyond the Hofmeister Series: Ion-Specific Effects on Proteins and Their Biological Functions. (2017) (369)
- Hofmeister series and specific interactions of charged headgroups with aqueous ions. (2009) (353)
- Water surface is acidic (2007) (301)
- Unified molecular picture of the surfaces of aqueous acid, base, and salt solutions. (2005) (300)
- Biomolecular simulations of membranes: physical properties from different force fields. (2008) (249)
- Molecular mechanisms of ion-specific effects on proteins. (2012) (235)
- Ions at aqueous interfaces: from water surface to hydrated proteins. (2008) (232)
- Quantification and rationalization of the higher affinity of sodium over potassium to protein surfaces (2006) (205)
- The orientation and charge of water at the hydrophobic oil droplet-water interface. (2011) (195)
- Mechanisms of acceleration and retardation of water dynamics by ions. (2013) (173)
- 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 (2004) (172)
- The complex nature of calcium cation interactions with phospholipid bilayers (2016) (167)
- Air-liquid interfaces of aqueous solutions containing ammonium and sulfate: spectroscopic and molecular dynamics studies. (2005) (162)
- Photoelectron spectroscopy of liquid water and aqueous solution: Electron effective attenuation lengths and emission-angle anisotropy (2010) (160)
- Reversal of the hofmeister series: specific ion effects on peptides. (2013) (154)
- Propensity of soft ions for the air/water interface (2004) (153)
- Enhanced Concentration of Polarizable Anions at the Liquid Water Surface: SHG Spectroscopy and MD Simulations of Sodium Thiocyanide (2005) (149)
- Autoionization at the surface of neat water: is the top layer pH neutral, basic, or acidic? (2007) (142)
- Effects of alkali cations and halide anions on the DOPC lipid membrane. (2009) (141)
- Specific ion effects at protein surfaces: a molecular dynamics study of bovine pancreatic trypsin inhibitor and horseradish peroxidase in selected salt solutions. (2006) (132)
- The molecular origin of like-charge arginine-arginine pairing in water. (2009) (129)
- Cation-specific interactions with carboxylate in amino acid and acetate aqueous solutions: X-ray absorption and ab initio calculations. (2008) (127)
- Arginine-rich cell-penetrating peptides induce membrane multilamellarity and subsequently enter via formation of a fusion pore (2018) (122)
- Brine rejection from freezing salt solutions: a molecular dynamics study. (2005) (119)
- Accurate description of calcium solvation in concentrated aqueous solutions. (2014) (111)
- Ionization energies of aqueous nucleic acids: photoelectron spectroscopy of pyrimidine nucleosides and ab initio calculations. (2009) (109)
- Specific ion binding to nonpolar surface patches of proteins. (2008) (108)
- Unraveling the Complex Nature of the Hydrated Electron. (2012) (107)
- Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl−(H2O)6 complex (2001) (106)
- Monitoring Ice Nucleation in Pure and Salty Water via High-Speed Imaging and Computer Simulations (2008) (105)
- Oxidation changes physical properties of phospholipid bilayers: fluorescence spectroscopy and molecular simulations. (2010) (104)
- Polarizability of the nitrate anion and its solvation at the air/water interface (2003) (104)
- Behavior of hydroxide at the water/vapor interface (2009) (103)
- Biophysics of lipid bilayers containing oxidatively modified phospholipids: insights from fluorescence and EPR experiments and from MD simulations. (2012) (103)
- Ion specificity at the peptide bond: molecular dynamics simulations of N-methylacetamide in aqueous salt solutions. (2010) (102)
- Arginine "Magic": Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides. (2018) (102)
- Homogeneous freezing of water starts in the subsurface. (2006) (101)
- Structure, dynamics, and hydration of POPC/POPS bilayers suspended in NaCl, KCl, and CsCl solutions. (2012) (100)
- Charge Transfer between Water Molecules As the Possible Origin of the Observed Charging at the Surface of Pure Water (2012) (99)
- Ion pairing in aqueous lithium salt solutions with monovalent and divalent counter-anions. (2013) (98)
- Electron binding energies of aqueous alkali and halide ions: EUV photoelectron spectroscopy of liquid solutions and combined ab initio and molecular dynamics calculations. (2005) (98)
- Specific ion binding to macromolecules: effects of hydrophobicity and ion pairing. (2008) (96)
- Introduction: Structure and Chemistry at Aqueous Interfaces (2006) (95)
- Excited States of Iodide Anions in Water: A Comparison of the Electronic Structure in Clusters and in Bulk Solution (2002) (94)
- Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering. (2016) (91)
- Mechanism of interaction of monovalent ions with phosphatidylcholine lipid membranes. (2010) (90)
- Oxidized phosphatidylcholines facilitate phospholipid flip-flop in liposomes. (2011) (87)
- Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics. (2012) (86)
- Massive oxidation of phospholipid membranes leads to pore creation and bilayer disintegration (2010) (86)
- Coulomb explosion during the early stages of the reaction of alkali metals with water. (2015) (85)
- Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization (2012) (82)
- Chasing charge localization and chemical reactivity following photoionization in liquid water. (2011) (80)
- The effect of lipid oxidation on the water permeability of phospholipids bilayers. (2011) (80)
- Polarizability and aqueous solvation of the sulfate dianion (2003) (79)
- Electron binding energies of hydrated H3O+ and OH-: photoelectron spectroscopy of aqueous acid and base solutions combined with electronic structure calculations. (2006) (78)
- How Many Waters Are Necessary To Dissolve a Rock Salt Molecule (2000) (78)
- Attractive interactions between side chains of histidine-histidine and histidine-arginine-based cationic dipeptides in water. (2010) (77)
- Accurate Binding of Sodium and Calcium to a POPC Bilayer by Effective Inclusion of Electronic Polarization. (2018) (75)
- Effect of Water Polarizability on the Properties of Solutions of Polyvalent Ions: Simulations of Aqueous Sodium Sulfate with Different Force Fields. (2010) (75)
- Structure and vibrational spectroscopy of salt water/air interfaces: predictions from classical molecular dynamics simulations. (2005) (75)
- Electronic structure of the water dimer cation. (2008) (73)
- Ion pairing as a possible clue for discriminating between sodium and potassium in biological and other complex environments. (2007) (73)
- Propensity for the air/water interface and ion pairing in magnesium acetate vs magnesium nitrate solutions: molecular dynamics simulations and surface tension measurements. (2006) (72)
- Solvation and ion-pairing properties of the aqueous sulfate anion: explicit versus effective electronic polarization. (2012) (72)
- Ionization of imidazole in the gas phase, microhydrated environments, and in aqueous solution. (2008) (71)
- Molecular model of a cell plasma membrane with an asymmetric multicomponent composition: water permeation and ion effects. (2009) (71)
- Polyarginine Interacts More Strongly and Cooperatively than Polylysine with Phospholipid Bilayers. (2016) (70)
- Spiers Memorial Lecture. Ions at aqueous interfaces. (2009) (70)
- Ion partitioning at the liquid/vapor interface of a multicomponent alkali halide solution: a model for aqueous sea salt aerosols. (2008) (69)
- Hydronium and hydroxide at the interface between water and hydrophobic media. (2008) (69)
- 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. (2008) (68)
- Lipid hydration and mobility: an interplay between fluorescence solvent relaxation experiments and molecular dynamics simulations. (2012) (67)
- Dynamics of electron localization in warm versus cold water clusters. (2010) (66)
- Ion specific protein assembly and hydrophobic surface forces. (2008) (66)
- Ionization of purine tautomers in nucleobases, nucleosides, and nucleotides: from the gas phase to the aqueous environment. (2011) (66)
- Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations. (2017) (65)
- Calcium Directly Regulates Phosphatidylinositol 4,5-Bisphosphate Headgroup Conformation and Recognition (2017) (63)
- Urea and guanidinium induced denaturation of a Trp-cage miniprotein. (2011) (63)
- Specificity of ion-protein interactions: complementary and competitive effects of tetrapropylammonium, guanidinium, sulfate, and chloride ions. (2009) (62)
- Salt Crystallization from an Evaporating Aqueous Solution by Molecular Dynamics Simulations (2003) (62)
- Molecular structure of surface active salt solutions: photoelectron spectroscopy and molecular dynamics simulations of aqueous Tetrabutyl-Ammonium Iodide (2004) (61)
- Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering. (2018) (61)
- Biological Water or Rather Water in Biology? (2015) (61)
- Reversal of Hofmeister ordering for pairing of NH4(+) vs alkylated ammonium cations with halide anions in water. (2010) (60)
- Impact, Trapping, and Accommodation of Hydroxyl Radical and Ozone at Aqueous Salt Aerosol Surfaces. A Molecular Dynamics Study (2003) (60)
- Charge Scaling Manifesto: A Way of Reconciling the Inherently Macroscopic and Microscopic Natures of Molecular Simulations. (2019) (60)
- Cholesterol under oxidative stress-How lipid membranes sense oxidation as cholesterol is being replaced by oxysterols. (2015) (59)
- Direct observation of the collapse of the delocalized excess electron in water. (2014) (59)
- Adsorption of polycyclic aromatic hydrocarbons at the air-water interface: molecular dynamics simulations and experimental atmospheric observations. (2006) (57)
- Guanidinium can both Cause and Prevent the Hydrophobic Collapse of Biomacromolecules (2017) (57)
- Micro-hydration of the MgNO3+ cation in the gas phase. (2007) (57)
- On the Convergence of the Physicochemical Properties of [n]Helicenes (2007) (56)
- Oxidation half-reaction of aqueous nucleosides and nucleotides via photoelectron spectroscopy augmented by ab initio calculations. (2015) (56)
- Propensity of formate, acetate, benzoate, and phenolate for the aqueous solution/vapor interface: Surface tension measurements and molecular dynamics simulations, (2007) (56)
- Quantum Molecular Dynamics of Ultrafast Processes in Large Polyatomic Systems. (1999) (55)
- Calcium Binding to Calmodulin by Molecular Dynamics with Effective Polarization. (2014) (55)
- Quantum dynamics of large polyatomic systems using a classically based separable potential method (1995) (54)
- Like-Charge Ion Pairing in Water: An Ab Initio Molecular Dynamics Study of Aqueous Guanidinium Cations (2012) (54)
- Modeling photoionization of aqueous DNA and its components. (2015) (54)
- Optical spectroscopy of the bulk and interfacial hydrated electron from ab initio calculations. (2014) (54)
- Molecular dynamics simulations of freezing of water and salt solutions (2007) (53)
- Like-charge guanidinium pairing from molecular dynamics and ab initio calculations. (2011) (52)
- Patchy proteins, anions and the Hofmeister series (2008) (52)
- Self-association of a highly charged arginine-rich cell-penetrating peptide (2017) (50)
- The influence of concentration on the molecular surface structure of simple and mixed aqueous electrolytes. (2010) (50)
- Accurate description of aqueous carbonate ions: an effective polarization model verified by neutron scattering. (2012) (50)
- Aqueous solutions of ionic liquids: study of the solution/vapor interface using molecular dynamics simulations. (2008) (49)
- 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. (2005) (49)
- A possible new molecular mechanism of thundercloud electrification (2005) (49)
- Water Structuring and Hydroxide Ion Binding at the Interface between Water and Hydrophobic Walls of Varying Rigidity and van der Waals Interactions (2008) (48)
- Guanidinium Cations Pair with Positively Charged Arginine Side Chains in Water (2011) (48)
- Membrane targeting of the yeast exocyst complex. (2015) (47)
- Electron at the Surface of Water: Dehydrated or Not? (2013) (47)
- Simulated surface potentials at the vapor-water interface for the KCl aqueous electrolyte solution. (2006) (46)
- Bulk versus interfacial aqueous solvation of dicarboxylate dianions. (2004) (46)
- How well does cholesteryl hemisuccinate mimic cholesterol in saturated phospholipid bilayers? (2014) (44)
- Electron binding to nucleic acid bases. Experimental and theoretical studies. A review (2004) (44)
- Exploring Ion-Ion Interactions in Aqueous Solutions by a Combination of Molecular Dynamics and Neutron Scattering. (2015) (44)
- Overcharging in biological systems: reversal of electrophoretic mobility of aqueous polyaspartate by multivalent cations. (2012) (43)
- Ion-specific interactions between halides and basic amino acids in water. (2009) (43)
- Experimental determination and computational interpretation of biophysical properties of lipid bilayers enriched by cholesteryl hemisuccinate. (2015) (42)
- Hydration of the chloride ion in concentrated aqueous solutions using neutron scattering and molecular dynamics (2014) (42)
- Molecular Dynamics study of ice-vapor interactions via the quasi-liquid layer (2009) (42)
- Orientational dependence of the affinity of guanidinium ions to the water surface. (2011) (41)
- Determination of the electron affinity of the acetyloxyl radical (CH3COO) by low-temperature anion photoelectron spectroscopy and ab initio calculations. (2006) (41)
- Dielectric Interpretation of Specificity of Ion Pairing in Water (2010) (41)
- A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization. (2020) (40)
- Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular Simulations. (2018) (40)
- Effect of association with sulfate on the electrophoretic mobility of polyarginine and polylysine. (2010) (39)
- Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies. (2012) (39)
- Ab Initio Molecular Dynamics Approach to a Quantitative Description of Ion Pairing in Water (2013) (39)
- Energetic origin of proton affinity to the air/water interface. (2011) (38)
- Transforming anion instability into stability: contrasting photoionization of three protonation forms of the phosphate ion upon moving into water. (2012) (38)
- Complex ion effects on polypeptide conformational stability: chloride and sulfate salts of guanidinium and tetrapropylammonium. (2011) (37)
- Nonresonant ionization of oxygen molecules by femtosecond pulses: plasma dynamics studied by time-resolved terahertz spectroscopy. (2005) (36)
- Electrons in Cold Water Clusters: An ab Initio Molecular Dynamics Study of Localization and Metastable States (2010) (36)
- Surface segregation of dissolved salt ions. (2006) (36)
- Ion specific effects of sodium and potassium on the catalytic activity of HIV-1 protease. (2009) (36)
- 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 (1993) (36)
- 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 (2008) (35)
- Aqueous guanidinium-carbonate interactions by molecular dynamics and neutron scattering: relevance to ion-protein interactions. (2013) (34)
- Aggregation of oligoarginines at phospholipid membranes: molecular dynamics simulations, time-dependent fluorescence shift, and biomimetic colorimetric assays. (2013) (33)
- Transmembrane Potential Modeling: Comparison between Methods of Constant Electric Field and Ion Imbalance. (2016) (32)
- Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics. (2014) (32)
- Unexpectedly Small Effect of the DNA Environment on Vertical Ionization Energies of Aqueous Nucleobases (2013) (32)
- Hydrogen forms in water by proton transfer to a distorted electron. (2010) (32)
- Adsorption of aromatic hydrocarbons and ozone at environmental aqueous surfaces. (2008) (32)
- Pick-up and photodissociation of hydrogen halides in floppy neon clusters (2003) (32)
- 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† (2004) (32)
- Propensities of oxalic, citric, succinic, and maleic acids for the aqueous solution/vapour interface: Surface tension measurements and molecular dynamics simulations (2008) (32)
- Solvent-mediated folding of a doubly charged anion. (2004) (31)
- Time-dependent stokes shifts of fluorescent dyes in the hydrophobic backbone region of a phospholipid bilayer: combination of fluorescence spectroscopy and ab initio calculations. (2007) (31)
- Arrhenius analysis of anisotropic surface self-diffusion on the prismatic facet of ice. (2011) (31)
- Photoelectron spectra of alkali metal–ammonia microjets: From blue electrolyte to bronze metal (2020) (31)
- Interfacial molecular organization at aqueous solution surfaces of atmospherically relevant dimethyl sulfoxide and methanesulfonic Acid using sum frequency spectroscopy and molecular dynamics simulation. (2010) (31)
- Behavior of the Eigen form of hydronium at the air/water interface. (2011) (31)
- Single lipid extraction: the anchoring strength of cholesterol in liquid-ordered and liquid-disordered phases. (2014) (30)
- Effect of Surface Pollution on Homogeneous Ice Nucleation: A Molecular Dynamics Study (2010) (30)
- Ultrafast quantum dynamics and resonance Raman spectroscopy of photoexcited I2(B) in large argon and xenon clusters (1996) (29)
- QUANTUM DYNAMICS SIMULATIONS OF NONADIABATIC PROCESSES IN MANY-ATOM SYSTEMS : PHOTOEXCITED BA(AR)10 AND BA(AR)20 CLUSTERS (1996) (29)
- Accurate determination of the orientational distribution of a fluorescent molecule in a phospholipid membrane. (2014) (28)
- Increased Binding of Calcium Ions at Positively Curved Phospholipid Membranes. (2017) (28)
- Photolysis of hydrogen chloride embedded in the first argon solvation shell: Rotational control and quantum dynamics of photofragments (1999) (27)
- Behavior of 4-hydroxynonenal in phospholipid membranes. (2012) (27)
- Ionization of aqueous cations: photoelectron spectroscopy and ab initio calculations of protonated imidazole. (2008) (27)
- 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) (2001) (26)
- Anions of Alkali Halide Salts at Surfaces of Formamide Solutions: Concentration Depth Profiles and Surface Topography (2007) (26)
- Ab initio electronic structure of thymine anions. (2005) (26)
- Propensity of heavier halides for the water/vapor interface revisited using the Amoeba force field (2005) (25)
- Surface behavior of hydrated guanidinium and ammonium ions: a comparative study by photoelectron spectroscopy and molecular dynamics. (2014) (25)
- Cluster model for the ionic product of water: accuracy and limitations of common density functional methods. (2006) (24)
- Two cations, two mechanisms: interactions of sodium and calcium with zwitterionic lipid membranes. (2017) (24)
- Selected biologically relevant ions at the air/water interface: a comparative molecular dynamics study. (2006) (24)
- Ultrafast far-infrared dynamics probed by terahertz pulses: a frequency domain approach. I. Model systems. (2005) (24)
- Effect of bromide on the interfacial structure of aqueous tetrabutylammonium iodide: Photoelectron spectroscopy and molecular dynamics simulations (2005) (24)
- The C4H8.bul.+ potential energy surface. 1. The cyclobutane radical cation (1993) (24)
- The parity non-conserving energy difference between enantiomers and a consequence of the CPT theorem for molecule-antimolecule pairs (1989) (24)
- Internal structure, hygroscopic and reactive properties of mixed sodium methanesulfonate-sodium chloride particles. (2011) (24)
- Microhydration of the magnesium(II) acetate cation in the gas phase. (2011) (23)
- Photodissociation of HBr on the surface of Arn clusters at 193 nm (2005) (22)
- A sodium atom in a large water cluster: electron delocalization and infrared spectra. (2008) (22)
- Can Arginine Inhibit Insulin Aggregation? A Combined Protein Crystallography, Capillary Electrophoresis, and Molecular Simulation Study. (2018) (22)
- Relaxation of chlorine anions solvated in small water clusters upon electron photodetachment. (1998) (22)
- Reply to comments on Frontiers Article ‘Behavior of hydroxide at the water/vapor interface’ (2009) (22)
- 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 (2000) (22)
- Large variations in the propensity of aqueous oxychlorine anions for the solution/vapor interface. (2009) (21)
- Small doped 3He clusters: A systematic quantum chemistry approach to fermionic nuclear wave functions and energies (2001) (21)
- Benchmarking polarizable molecular dynamics simulations of aqueous sodium hydroxide by diffraction measurements. (2009) (21)
- Quantum molecular dynamics of large systems beyond separable approximation: The configuration interaction classical separable potential method (1997) (21)
- Cation-specific effects on enzymatic catalysis driven by interactions at the tunnel mouth. (2013) (21)
- 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. (2004) (21)
- Valence and Core-Level X-ray Photoelectron Spectroscopy of a Liquid Ammonia Microjet (2019) (20)
- Specific interactions of ammonium functionalities in amino acids with aqueous fluoride and iodide. (2010) (20)
- Anomalous Protein-Protein Interactions in Multivalent Salt Solution. (2017) (20)
- Ultrafast far-infrared dynamics probed by terahertz pulses: a frequency-domain approach. II. Applications. (2005) (20)
- Improved Cation Binding to Lipid Bilayer with Negatively Charged POPS by Effective Inclusion of Electronic Polarization. (2019) (20)
- Bobbing of Oxysterols: Molecular Mechanism for Translocation of Tail-Oxidized Sterols through Biological Membranes. (2018) (20)
- HCl photodissociation on argon clusters: Effects of sequential solvation and librational preexcitation (2000) (20)
- Semiclassical hybrid approach to condensed phase molecular dynamics: application to the I2Kr17 cluster. (2012) (20)
- Effects of End Group Termination on Salting-Out Constants for Triglycine. (2013) (20)
- Guanidinium Pairing Facilitates Membrane Translocation. (2016) (19)
- Ion pairing: from water clusters to the aqueous bulk. (2014) (19)
- Segregation of inorganic ions at surfaces of polar nonaqueous liquids. (2007) (19)
- 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 (1993) (19)
- Interior and interfacial aqueous solvation of benzene dicarboxylate dianions and their methylated analogues: A combined molecular dynamics and photoelectron spectroscopy study. (2005) (19)
- Vibrational line shifts of hydrogen halides in a rare gas environment: HF/DF and HC1/DC1 in Ar matrices and clusters (1996) (19)
- First steps towards dissolution of NaSO4- by water. (2006) (18)
- Quantum dynamics of many‐atom systems by the classically based separable potential (CSP) method: Calculations for I−(Ar)12 in full dimensionality (1995) (18)
- Valence- and dipole-bound anions of the thymine-water complex: ab initio characterization of the potential energy surfaces. (2006) (18)
- Increased Propensity of I-aq(-) for the Water Surface in Non-neutral Solutions : Implications for the Interfacial Behavior of H3Oaq+ and OHaq- (2011) (18)
- Size and Origins of Long-Range Orientational Water Correlations in Dilute Aqueous Salt Solutions. (2017) (18)
- Physical chemistry: Water's wafer-thin surface (2011) (17)
- Peptide salt bridge stability: from gas phase via microhydration to bulk water simulations. (2012) (17)
- From a localized H3O radical to a delocalized H3O+···e- solvent-separated pair by sequential hydration. (2011) (16)
- Characteristics of Impactful Computational Contributions to The Journal of Physical Chemistry B. (2020) (16)
- Ion-Induced Long-Range Orientational Correlations in Water: Strong or Weak, Physiologically Relevant or Unimportant, and Unique to Water or Not? (2018) (15)
- Existence of oriented ion-hydroxide clusters in concentrated aqueous NaCl solution at pH 13. (2008) (15)
- Dependence of the Rate of LiF Ion-Pairing on the Description of Molecular Interaction. (2016) (15)
- Ultrafast Dynamics of Chlorine-Water and Bromine-Water Radical Complexes Following Electron Photodetachment in Their Anionic Precursors (2000) (15)
- Microsolvation of the dicyanamide anion: [N(CN)(2)(-)](H(2)O)n (n = 0-12). (2007) (15)
- Characterization of the triple ion [(CH3)4N+·PF6-·(CH3)4N+] in the gas-phase (2010) (14)
- Computational and structural evidence for neurotransmitter-mediated modulation of the oligomeric states of human insulin in storage granules (2017) (14)
- Librational control of photochemical reactions in small clusters (1998) (13)
- Hofmeister Series of Ions: A Simple Theory of a Not So Simple Reality. (2013) (13)
- Membrane Binding of Recoverin: From Mechanistic Understanding to Biological Functionality (2017) (13)
- The C4H4 ¥+ Potential Energy Surface. 2. The Jahn-Teller Stabilization of Ionized Tetrahedrane and Its Rearrangement to Cyclobutadiene Radical Cation †,1 (1997) (13)
- Microsolvation of the acetate anion [CH3CO2-(H2O)n, n = 1–3]: A photoelectron spectroscopy and ab initio computational study (2009) (13)
- Changes in the hydration structure of imidazole upon protonation: Neutron scattering and molecular simulations (2017) (12)
- Sweet taste of heavy water (2020) (12)
- Photodissociation of HBr in and on Arn clusters: the role of the position of the molecule (2003) (12)
- Cyclobutadiene radical cation. An ab initio study of the Jahn-Teller surface (1995) (12)
- Calcium Sensing by Recoverin: Effect of Protein Conformation on Ion Affinity. (2018) (12)
- Tail-Oxidized Cholesterol Enhances Membrane Permeability for Small Solutes (2020) (12)
- Potential energy curves for the ground and low-lying excited states of IBr calculated with relativistic effective core potentials and spin–orbit interactions (2000) (11)
- Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics. (2019) (11)
- Density Functional Theory. A Practical Introduction. By David Sholl and Janice A. Steckel. (2010) (11)
- Hydration of hydroxyl and amino groups examined by molecular dynamics and neutron scattering. (2015) (11)
- Counterion condensation in short cationic peptides: Limiting mobilities beyond the Onsager–Fuoss theory (2012) (11)
- Simulation of Raman and Raman optical activity of saccharides in solution. (2020) (11)
- Modelization of the protonation of ferrocene using an effective potential parametrized from local-spin density and Hartree—Fock calculations (1992) (11)
- DNA lesion can facilitate base ionization: vertical ionization energies of aqueous 8-oxoguanine and its nucleoside and nucleotide. (2014) (11)
- Specific potassium ion interactions facilitate homocysteine binding to betaine‐homocysteine S‐methyltransferase (2014) (10)
- The entropy driven hydrophobic effect as a function of solute—solvent interactions. A molecular dynamics study (1994) (10)
- Nonlinear Optical Properties of Fluorescent Dyes Allow for Accurate Determination of Their Molecular Orientations in Phospholipid Membranes. (2015) (10)
- 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. (2010) (10)
- Binding of divalent cations to acetate: molecular simulations guided by Raman spectroscopy. (2020) (10)
- Anomalous surface behavior of hydrated guanidinium ions due to ion pairing. (2018) (10)
- Theory of excitation energy transfer in the primary processes of photosynthesis. II. Group symmetry analysis of the bacterial light-harvesting complex (1989) (10)
- Quantum Dynamics and Spectroscopy of Electron Photodetachment in Cl-···H2O and Cl-···D2O Complexes (2002) (10)
- The glycine arginine‐rich domain of the RNA‐binding protein nucleolin regulates its subcellular localization (2021) (10)
- Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach. (2018) (9)
- Optical pump-terahertz probe spectroscopy of dyes in solutions: probing the dynamics of liquid solvent or solid precipitate? (2004) (9)
- The Jahn—Teller potential energy surface of H+4 (1992) (9)
- Methylated uracil dimers: potential energy and free energy surfaces (2000) (9)
- Water dynamics in concentrated electrolytes: Local ion effect on hydrogen-bond jumps rather than collective coupling to ion clusters (2018) (8)
- Nonadiabatic chemical reaction triggered by electron photodetachment: an ab initio quantum dynamical study. (2004) (8)
- Embedded Cluster Models for Reactivity of the Hydrated Electron (2013) (8)
- Behavior of β-amyloid 1-16 at the air-water interface at varying pH by nonlinear spectroscopy and molecular dynamics simulations. (2011) (8)
- Quantum dynamics following electron photodetachment in the Ift-Ar2 complex. How good are the new separable and non-separable simulation methods? (1997) (8)
- Optimal coordinates for separable approximations in quantum dynamics of polyatomic systems: Coordinate choice criteria and error estimates (1999) (8)
- Electrons weakly bound to hydrogen bonded clusters: A pseudopotential model including dispersion interactions (2002) (8)
- Electron photodetachment in C60−: Quantum molecular dynamics with a non-empirical, `on-the-fly' calculated potential (2000) (8)
- Ions at Aqueous Interfaces (2008) (7)
- Photoionization of atmospheric gases studied by time-resolved terahertz spectroscopy (2008) (7)
- The Benzene Radical Anion in the Context of the Birch Reduction: When Solvation Is the Key. (2020) (7)
- Nonadiabatic interactions between the ground and low-lying excited electronic states: Vibronic states of the Cl–HCl complex (2001) (7)
- Electrophoretic mobilities of neutral analytes and electroosmotic flow markers in aqueous solutions of Hofmeister salts (2014) (7)
- Exploring Fluorescent Dyes at Biomimetic Interfaces with Second Harmonic Generation and Molecular Dynamics. (2017) (7)
- Counter-Ion Effects and Interfacial Properties of Aqueous Tetrabutylammonium Halide Solutions (2004) (7)
- Vibrationally resolved spectra from short-time quantum molecular dynamics by the filter-diagonalization method (1997) (7)
- Aqueous ionic and complementary zwitterionic soluble surfactants: molecular dynamics simulations and sum frequency generation spectroscopy of the surfaces. (2006) (6)
- Deeply cooled and temperature controlled microjets: Liquid ammonia solutions released into vacuum for analysis by photoelectron spectroscopy. (2020) (6)
- Reactivity of a sodium atom in vibrationally excited water clusters : An ab initio molecular dynamics study (2008) (6)
- Oxidation of cholesterol does not alter significantly its uptake into high-density lipoprotein particles. (2015) (6)
- A comment on "pH and the surface tension of water" (J. K. Beattie, A. M. Djerdjev, A. Gray-Weale, N. Kallay, J. Lützenkirchen, T. Preočanin, A. Selmani, J. Colloid Interface Sci. 422 (2014) 54.). (2015) (6)
- Interactions of molecular ions with model phospholipid membranes (2011) (6)
- Calculation of the photodetachment cross sections of the HCN- and HNC- dipole-bound anions as described by a one-electron Drude model. (2004) (6)
- Association and dissociation of nonpolar and polar van der Waals pairs in water. Manifestation of the hydrophobic and hydrophilic effect (1994) (6)
- A Non-Exploding Alkali Metal Drop on Water: From Blue Solvated Electrons to Bursting Molten Hydroxide. (2016) (6)
- Does fluoride disrupt hydrogen bond network in cationic lipid bilayer? Time-dependent fluorescence shift of Laurdan and molecular dynamics simulations. (2014) (5)
- Modelling spontaneous chiral stereoselection: the Frank mechanism with racemization (1992) (5)
- Ultrasonic Velocities , Densities , Viscosities , Electrical Conductivities , Raman Spectra , and Molecular Dynamics Simulations of Aqueous Solutions of Mg ( OAc ) 2 and Mg ( NO 3 ) 2 : (2005) (5)
- Spectroscopic evidence for a gold-coloured metallic water solution (2021) (5)
- Chemical oscillations based on photoautocatalysis of ozone (2001) (4)
- Surface tension from molecular dynamics simulation: Adsorption at the gas-liquid interface (2003) (4)
- LIBRATIONAL CONTROL OF REACTIONS IN LARGE CLUSTERS (1998) (4)
- Heavy Water Models for Classical Molecular Dynamics: Effective Inclusion of Nuclear Quantum Effects. (2021) (4)
- Correction to "Ab Initio Molecular Dynamics Approach to Quantitative Description of Ion Pairing in Water". (2015) (4)
- Oxidation of Cholesterol Changes the Permeability of Lipid Membranes (2017) (4)
- Release of halide ions from the buried active site of the haloalkane dehalogenase LinB revealed by stopped-flow fluorescence analysis and free energy calculations. (2013) (4)
- Electronic structure of the solvated benzene radical anion. (2021) (4)
- Ab Initio Molecular Dynamics Simulation of a Medium-Sized Water Cluster Anion (2008) (4)
- Ions at Biological Interfaces (2014) (3)
- Ionic Strength and Solution Composition Dictate the Adsorption of Cell-Penetrating Peptides onto Phosphatidylcholine Membranes (2022) (3)
- Binding of Biologically Relevant Divalent Cations to Aqueous Carboxylates: Molecular Simulations Guided by Raman Spectroscopy (2020) (3)
- Correction to "Unraveling the Complex Nature of the Hydrated Electron". (2013) (3)
- Anisotropic diffusion of membrane proteins at experimental timescales. (2021) (3)
- Benzene Radical Anion Microsolvated in Ammonia Clusters: Modeling the Transition from an Unbound Resonance to a Bound Species. (2021) (3)
- Czech bibliometric system fosters mediocre research. (2009) (3)
- Resolving the Equal Number Density Puzzle: Molecular Picture from Simulations of LiCl(aq) and NaCl(aq). (2020) (3)
- More than Virtual Reality: Important New Physical Insights in Simulations of Biomolecules and Synthetic Polymers. (2017) (3)
- First electronically excited state of the water–argon complex: an analytical fit to the CASPT2 potential (1999) (3)
- Charges at Aqueous Interfaces: Development of Computational Approaches in Direct Contact with Experiment (2014) (3)
- 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. (1993) (3)
- Photoionization of Atmospheric Gases Probed by Terahertz Pulses (2007) (3)
- Binding of Divalent Cations to Aqueous Acetate: Molecular Simulations Guided by Raman Spectroscopy (2020) (2)
- Correction to "Electron at the Surface of Water: Dehydrated or Not?". (2013) (2)
- Obtaining 3D Atomistic Structure of Saccharides from Raman/ROA/NMR Spectroscopic Techniques (2020) (2)
- QUANTUM MOLECULAR DYNAMICS SIMULATIONS OF PROCESSES IN LARGE CLUSTERS: METHODS AND APPLICATIONS (1998) (2)
- Photoelectron Spectroscopy of Benzene in the Liquid Phase and Dissolved in Liquid Ammonia. (2021) (2)
- Development: Starting from scratch (2009) (2)
- Quantum Dynamics of Large Polyatomic Systems Using Classical Separable Potentials: The Computational Implementation (1997) (2)
- Distributions of therapeutically promising neurosteroids in cellular membranes. (2017) (2)
- Stability of Charge-Transfer Complexes of CS2 with PH3 and its derivatives: Ab initio MRSDCI/CASSCF Study† (1994) (2)
- THE ONSET OF ION SOLVATION BY ab initio CALCULATIONS : COMPARISON OF WATER AND METHANOL (2008) (2)
- Is the water-induced potential of mean torsion of n-butane transferable to longer n-alkanes? (1993) (2)
- Quantum simulations of vibrational dephasing of molecules in a cryogenic environment: HArF in an argon cluster (2002) (1)
- Electron Binding to Nucleic Acid Bases (2004) (1)
- The JPC Periodic Table. (2019) (1)
- Effects of Water Deuteration on Thermodynamic and Structural Properties of Proteins and Biomembranes (2023) (1)
- Molecular-Level Organization of the Tear Film Lipid Layer: A Molecular Dynamics Simulation Study (2014) (1)
- Emerging Era of Biomolecular Membrane Simulations: Automated Physically-Justified Force Field Development and Quality-Evaluated Databanks (2022) (1)
- Inside Cover: A Non-Exploding Alkali Metal Drop on Water: From Blue Solvated Electrons to Bursting Molten Hydroxide (Angew. Chem. Int. Ed. 42/2016) (2016) (1)
- Ion Binding to Biomolecules (2009) (1)
- Enhanced concentration of polarizable anions at the liquid water surface: SHG spectroscopy and MD simulations of sodium thiocyanate [corrected]. (2005) (1)
- Nonlinear Optical Properties of Fluorescent Dyes Allow for Accurate Determination of Their Molecular Orientations in Phospholipid Membranes B (2015) (1)
- New Methods in Quantum Molecular Dynamics of Large Polyatomic Systems (1999) (1)
- Water Photolysis in Rare Gas Environment: The CASPT2 Excited State H2O(A)-Ar Potential (1998) (1)
- Oxidation of Cholesterol Changes the Physical Properties of Lipid Membranes (2016) (1)
- Physics: A cold shake (2009) (1)
- Van der Waals attraction and coalescence of aqueous salt nanodroplets (2003) (1)
- Effects of micro-hydration in proton transfer from H2S·NO+ complex to water: Ab initio and molecular dynamics study (2011) (1)
- Segregation of salt ions at amorphous solid and liquid surfaces (2007) (1)
- Photoionization mechanisms of oxygen probed by terahertz pulses (2005) (0)
- A chemist realizes that popularity is no measure of strength. (2009) (0)
- Does fluoride disrupt hydrogen bond network in cationic lipid bilayer ? Time-dependent fluorescence shift of Laurdan and MD simulations (2014) (0)
- Water, Water All Around (2008) (0)
- The onset of ion solvation by ab initio calculations : Comparison between water and methanol (2008) (0)
- Sodium dodecyl sulfate at water/hydrophobic interfaces (2011) (0)
- Exact Solution of the Schrödinger Equation for the Infinite Linear Chain with a Single Trap (1988) (0)
- Ice-Vapor Interactions Via the Quasi-Liquid Layer Studied by Molecular Dynamics (2009) (0)
- Two cations , two mechanisms (0)
- Photoionization Mechanisms ofOxygenProbedbyTerahertz Pulses (2005) (0)
- On the Convergence of the Physico-Chemical Properties of [ n ] (2007) (0)
- The Influence of Sodium Methanesulfonate on Hygroscopic and Reactive Properties of NaCl Particles (2007) (0)
- Ab initio electronic structure of thymine anions w (2005) (0)
- The C4H×+ 8 Potential Energy Surface. Part 1. The Cyclobutane Radical Cation (1993) (0)
- The JPC Periodic Table. (2019) (0)
- Behaviour: Why 'there's never just one' (2009) (0)
- Existence of extended oriented ion-hydroxide clusters in concentrated aqueous solution (2007) (0)
- Oxysterol Translocation through Lipid Bilayers (2018) (0)
- Journal club (2009) (0)
- Title: Ion Specific Hofmeister Effects on Peptides and Proteins (2014) (0)
- Physical Chemistry Chemical Physics This paper is published as part of a PCCP Themed Issue on: Water at interfaces (2008) (0)
- Interfacial molecular organization at aqueous solution surfaces of atmospherically relevant dimethylsulfoxide and methane sulfonic acid using sum frequency spectroscopy and computer simulations (2010) (0)
- Quantum Dynamics of the Photodissociation of Hydrogen Halides in Rare Gas Matrices. I. The Initial State (1996) (0)
- Gas phase C6H6 - anion: Electronic stabilization by opening of the benzene ring. (2022) (0)
- Membrane Structure III 3594-Pos Board B 322 Critical Stretching and Pores in Bolalipid Membrane from Flexible String Model (2014) (0)
- Physical Properties and Atmospheric Reactivity of Aqueous Sea Salt Micro-Aerosols (2003) (0)
- The water / vapor interface is neutral with acidic surface and basic subsurface (2007) (0)
- 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. (2022) (0)
- Photodissociation of Hydrogen Halides in a Cryogenic Rare Gas Environment: A Complex Approach to Simulations of Cluster Experiments (2004) (0)
- Membrane Binding of Recoverin Timr , Stepan 2017-08-23 (0)
- Reply to Reviewers-Quantitative Structural Determination of Monosaccharides in Solution from Raman and Raman Optical Activity Spectra (2019) (0)
- Betaine-Homocysteine S-Methyltransferase from Homo sapiens complexed with Homocysteine (2014) (0)
- Common Cations Are Not Polarizable: Effects of Dispersion Correction on Hydration Structures from Ab Initio Molecular Dynamics. (2023) (0)
- Benefits of the Electronic Continuum Correction in Bio-Force Fields (2020) (0)
- Molecular dynamics studies of dirty ice-vapor interfaces (2009) (0)
- This paper is published as part of Faraday Discussions volume 141 (2009) (0)
- Photoionization Mechanisms of Atmospheric Gases Probed by Terahertz Pulses (2006) (0)
- An explanation for the charge on water's surface, by A. Gray-Weale and J. K. Beattie, Phys. Chem. Chem. Phys., 2009, 11, 10994. Comment (2010) (0)
- Simulation of processes in cellular membranes (2018) (0)
- Molecules and Ions in Motion: Computer Si¬mulations of Biochemical and Biophysical Processes (2014) (0)
- Calmodulin interactions with model lipid membranes: the interplay of Ca2+and lipid composition (2022) (0)
- Tributes to Victoria Buch. (2011) (0)
- Editorial - Virtual Issue of JPCB on Biophysics. (2017) (0)
- Electrophoretic mobilities of neutral analytes and markers in aqueous solutions of Hofmeister salts (2013) (0)
- Inhibit Insulin Aggregation? Combined Crystallography, (2020) (0)
- Innentitelbild: A Non‐Exploding Alkali Metal Drop on Water: From Blue Solvated Electrons to Bursting Molten Hydroxide (Angew. Chem. 42/2016) (2016) (0)
- Hydration and Mobility of Oxidized Phospholipid Bilayer: Fluorescence Solvent Relaxation and Fluorescence Correlation Spectroscopy Study (2011) (0)
- Presence of oxysterols affects permeability of lipid bilayers (2017) (0)
- Chemistry: A one-pot shot (2009) (0)
- Molecular Dynamics Study of Nonequilibrium Ice-vapor Interactions via the Quasiliquid Layer (2008) (0)
- Sweet taste of heavy water (2021) (0)
- Can cell penetrating peptides enter via membrane fusion? (2023) (0)
- Earth monitoring: Tsunamis from space (2009) (0)
- The JPC Periodic Table. (2019) (0)
- Molecular dynamics simulations of cirrus-like ice crystal growth and sublimation (2008) (0)
- Distinct Interactions of Sodium and Calcium Cations and Neutral Phospholipid Membranes and How to Simulate Them (2019) (0)
- Distributions of Therapeutically Promising Steroids in Cellular Membranes (2017) (0)
- Electrospray ionization of an aqueous solution of magnesium ( II ) nitrate leads to a series of coordination complexes (2007) (0)
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Other Resources About Pavel Jungwirth
What Schools Are Affiliated With Pavel Jungwirth?
Pavel Jungwirth is affiliated with the following schools:
- University of Cambridge
- Saarland University
- Technical University of Braunschweig
- Uppsala University
- Charles University
- University of Regensburg
- Clausthal University of Technology
- Free University of Berlin
- Technical University of Munich
- Leipzig University
- Tampere University
- Ohio State University
- Hebrew University of Jerusalem
- Tel Aviv University
- Lund University
- University of Groningen
