List of works by Pavel Jungwirth

A Non-Exploding Alkali Metal Drop on Water: From Blue Solvated Electrons to Bursting Molten Hydroxide

scientific article published on 4 August 2016

A chemist realizes that popularity is no measure of strength.

scientific article published in July 2009

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.).

scientific article

A possible new molecular mechanism of thundercloud electrification

article by Pavel Jungwirth et al published July 2005 in Atmospheric Research

A practical guide to biologically relevant molecular simulations with charge scaling for electronic polarization

scientific article published on 01 August 2020

A sodium atom in a large water cluster: Electron delocalization and infrared spectra

scientific article published on 01 April 2008

Ab Initio Molecular Dynamics Approach to a Quantitative Description of Ion Pairing in Water

Ab initio electronic structure of thymine anions

scientific article published in March 2005

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.

scientific article published on 12 June 2008

Accounting for Electronic Polarization Effects in Aqueous Sodium Chloride via Molecular Dynamics Aided by Neutron Scattering

scientific article published on 14 July 2015

Accurate Binding of Sodium and Calcium to a POPC Bilayer by Effective Inclusion of Electronic Polarization.

scientific article published on 2 April 2018

Accurate description of aqueous carbonate ions: an effective polarization model verified by neutron scattering

scientific article published on 10 July 2012

Accurate description of calcium solvation in concentrated aqueous solutions

scientific article published on 14 May 2014

Accurate determination of the orientational distribution of a fluorescent molecule in a phospholipid membrane

scientific article published on 27 November 2013

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

Adsorption of aromatic hydrocarbons and ozone at environmental aqueous surfaces

scientific article published on 8 May 2008

Adsorption of polycyclic aromatic hydrocarbons at the air–water interface: Molecular dynamics simulations and experimental atmospheric observations

article

Affine-response model of molecular solvation of ions: Accurate predictions of asymmetric charging free energies

scientific article

Aggregation of oligoarginines at phospholipid membranes: molecular dynamics simulations, time-dependent fluorescence shift, and biomimetic colorimetric assays

scientific article

Air−Liquid Interfaces of Aqueous Solutions Containing Ammonium and Sulfate: Spectroscopic and Molecular Dynamics Studies

scientific article published on 01 May 2005

Anions of Alkali Halide Salts at Surfaces of Formamide Solutions:  Concentration Depth Profiles and Surface Topography

Anomalous Protein-Protein Interactions in Multivalent Salt Solution

scientific article published on 20 March 2017

Anomalous surface behavior of hydrated guanidinium ions due to ion pairing

scientific article published on 01 April 2018

Aqueous Cation-Amide Binding: Free Energies and IR Spectral Signatures by Ab Initio Molecular Dynamics.

scientific article published on 16 June 2014

Aqueous guanidinium-carbonate interactions by molecular dynamics and neutron scattering: relevance to ion-protein interactions

scientific article published on 4 February 2013

Aqueous ionic and complementary zwitterionic soluble surfactants: molecular dynamics simulations and sum frequency generation spectroscopy of the surfaces

scientific article published in March 2006

Aqueous solutions of ionic liquids: study of the solution/vapor interface using molecular dynamics simulations.

scientific article published on 23 July 2008

Arginine "Magic": Guanidinium Like-Charge Ion Pairing from Aqueous Salts to Cell Penetrating Peptides

scientific article published on 25 May 2018

Arginine-rich cell-penetrating peptides induce membrane multilamellarity and subsequently enter via formation of a fusion pore

article published in the Proceedings of the National Academy of Sciences of the United States of America

Arrhenius analysis of anisotropic surface self-diffusion on the prismatic facet of ice.

scientific article

Association and dissociation of nonpolar and polar van der Waals pairs in water. Manifestation of the hydrophobic and hydrophilic effect

Attractive interactions between side chains of histidine-histidine and histidine-arginine-based cationic dipeptides in water

scientific article published in July 2010

Autoionization at the surface of neat water: is the top layer pH neutral, basic, or acidic?

scientific article published on 16 July 2007

Behavior of 4-Hydroxynonenal in Phospholipid Membranes

scientific article published on 23 May 2012

Behavior of hydroxide at the water/vapor interface

article

Behavior of the Eigen Form of Hydronium at the Air/Water Interface

scientific article published on 07 January 2011

Behavior of β-amyloid 1-16 at the air-water interface at varying pH by nonlinear spectroscopy and molecular dynamics simulations

scientific article published on 17 March 2011

Benchmarking polarizable molecular dynamics simulations of aqueous sodium hydroxide by diffraction measurements

scientific article

Beyond Hofmeister

scientific article published on 01 April 2014

Beyond the Hofmeister Series: Ion-Specific Effects on Proteins and Their Biological Functions

scientific article published on 17 January 2017

Binding of Divalent Cations to Insulin: Capillary Electrophoresis and Molecular Simulations.

scientific article published on 23 January 2018

Binding of divalent cations to acetate: molecular simulations guided by Raman spectroscopy

scientific article published on 20 October 2020

Biological Water or Rather Water in Biology?

scientific article published on 01 July 2015

Biomolecular simulations of membranes: Physical properties from different force fields

scientific article published on 01 March 2008

Biophysics of lipid bilayers containing oxidatively modified phospholipids: insights from fluorescence and EPR experiments and from MD simulations.

scientific article published on 24 May 2012

Bobbing of Oxysterols: Molecular Mechanism for Translocation of Tail-Oxidized Sterols through Biological Membranes.

scientific article published on 13 February 2018

Brine Rejection from Freezing Salt Solutions: A Molecular Dynamics Study

scientific article published in Physical Review Letters

Bulk versus interfacial aqueous solvation of dicarboxylate dianions

scientific article published in September 2004

Calcium Binding to Calmodulin by Molecular Dynamics with Effective Polarization

scientific article published on 03 November 2014

Calcium Directly Regulates Phosphatidylinositol 4,5-Bisphosphate Headgroup Conformation and Recognition

scientific article published on 08 February 2017

Calcium Sensing by Recoverin: Effect of Protein Conformation on Ion Affinity.

scientific article

Calcium ions in aqueous solutions: Accurate force field description aided by ab initio molecular dynamics and neutron scattering

scientific article published on 01 June 2018

Calculation of the photodetachment cross sections of the HCN− and HNC− dipole-bound anions as described by a one-electron Drude model

scientific article published on 01 July 2004

Can Arginine Inhibit Insulin Aggregation? A Combined Protein Crystallography, Capillary Electrophoresis, and Molecular Simulation Study

scientific article published on 10 September 2018

Can Arginine inhibit Insulin Aggregation? A Combined Protein Crystallography, Capillary Electrophoresis, and Molecular Simulation Study

Cation-specific effects on enzymatic catalysis driven by interactions at the tunnel mouth

scientific article published on 20 May 2013

Cation-specific interactions with carboxylate in amino acid and acetate aqueous solutions: X-ray absorption and ab initio calculations

scientific article published on 16 August 2008

Changes in the hydration structure of imidazole upon protonation: Neutron scattering and molecular simulations

Characteristics of Impactful Computational Contributions to The Journal of Physical Chemistry B

scientific article published on 01 June 2020

Characterization of the triple ion [ ( CH 3 ) 4 N + · PF 6 - · ( CH 3 ) 4 N + ] in the gas-phase

Charge Scaling Manifesto: A Way of Reconciling the Inherently Macroscopic and Microscopic Natures of Molecular Simulations

scientific article published on 25 November 2019

Chasing charge localization and chemical reactivity following photoionization in liquid water

scientific article

Chemical oscillations based on photoautocatalysis of ozone

Chloride Anion on Aqueous Clusters, at the Air−Water Interface, and in Liquid Water: Solvent Effects on Cl-Polarizability

Cholesterol under oxidative stress—How lipid membranes sense oxidation as cholesterol is being replaced by oxysterols

scientific article published on 17 March 2015

Cluster Model for the Ionic Product of Water: Accuracy and Limitations of Common Density Functional Methods

article

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

article

Complex ion effects on polypeptide conformational stability: chloride and sulfate salts of guanidinium and tetrapropylammonium

scientific article

Computational and structural evidence for neurotransmitter-mediated modulation of the oligomeric states of human insulin in storage granules

scientific article published on 27 March 2017

Correction to "Electron at the Surface of Water: Dehydrated or Not?".

scientific article published on 5 February 2013

Correction to "Unraveling the Complex Nature of the Hydrated Electron".

scientific article published on 5 February 2013

Correction to “Ab Initio Molecular Dynamics Approach to Quantitative Description of Ion Pairing in Water”

article

Coulomb explosion during the early stages of the reaction of alkali metals with water

article published in 2015

Counter-Ion Effects and Interfacial Properties of Aqueous Tetrabutylammonium Halide Solutions

Counterion condensation in short cationic peptides: Limiting mobilities beyond the Onsager-Fuoss theory

article

Cyclobutadiene radical cation. An ab initio study of the Jahn-Teller surface

Czech bibliometric system fosters mediocre research

scientific article published in Nature

DNA lesion can facilitate base ionization: vertical ionization energies of aqueous 8-oxoguanine and its nucleoside and nucleotide

scientific article

Deeply cooled and temperature controlled microjets: Liquid ammonia solutions released into vacuum for analysis by photoelectron spectroscopy

scientific article published on 01 April 2020

Dependence of the Rate of LiF Ion-Pairing on the Description of Molecular Interaction

scientific article published on 26 October 2015

Determination of the Electron Affinity of the Acetyloxyl Radical (CH3COO) by Low-Temperature Anion Photoelectron Spectroscopy and ab Initio Calculations

scientific article published on 01 April 2006

Dielectric Interpretation of Specificity of Ion Pairing in Water

Direct observation of the collapse of the delocalized excess electron in water.

scientific article published on 6 July 2014

Distributions of therapeutically promising neurosteroids in cellular membranes

scientific article published on 30 December 2016

Does fluoride disrupt hydrogen bond network in cationic lipid bilayer? Time-dependent fluorescence shift of Laurdan and molecular dynamics simulations

scientific article published on 01 December 2014

Double Tunneling: An Overlooked Quantum Effect in Anionic Molecular Clusters

scientific article published in Physical Review Letters

Dynamics of Electron Localization in Warm versus Cold Water Clusters

scientific article published in Physical Review Letters

Editorial - Virtual Issue of JPCB on Biophysics.

scientific article

Effect of Surface Pollution on Homogeneous Ice Nucleation: A Molecular Dynamics Study

article

Effect of Water Polarizability on the Properties of Solutions of Polyvalent Ions: Simulations of Aqueous Sodium Sulfate with Different Force Fields

scientific article published on 23 September 2010

Effect of association with sulfate on the electrophoretic mobility of polyarginine and polylysine

scientific article published on September 2010

Effect of bromide on the interfacial structure of aqueous tetrabutylammonium iodide: Photoelectron spectroscopy and molecular dynamics simulations

article

Effects of Alkali Cations and Halide Anions on the DOPC Lipid Membrane†

scientific article published on 01 July 2009

Effects of End Group Termination on Salting-Out Constants for Triglycine

scientific article published on December 2013

Effects of micro-hydration in proton transfer from H2S·NO+ complex to water: Ab initio and molecular dynamics study

Electron Binding Energies of Hydrated H3O+and OH-: Photoelectron Spectroscopy of Aqueous Acid and Base Solutions Combined with Electronic Structure Calculations

article

Electron Binding to Nucleic Acid Bases. Experimental and Theoretical Studies. A Review

article

Electron at the Surface of Water: Dehydrated or Not?

scientific article published on 8 January 2013

Electron binding energies of aqueous alkali and halide ions: EUV photoelectron spectroscopy of liquid solutions and combined ab initio and molecular dynamics calculations.

scientific article published in May 2005

Electron photodetachment in C60−: Quantum molecular dynamics with a non-empirical, `on-the-fly' calculated potential

article

Electronic structure of the water dimer cation

scientific article published on 18 June 2008

Electrons in Cold Water Clusters: An ab Initio Molecular Dynamics Study of Localization and Metastable States

article published in 2010

Electrons weakly bound to hydrogen bonded clusters: A pseudopotential model including dispersion interactions

article by Milan Šindelka et al published 15 September 2002 in Journal of Chemical Physics

Electrophoretic mobilities of neutral analytes and electroosmotic flow markers in aqueous solutions of Hofmeister salts

article

Embedded Cluster Models for Reactivity of the Hydrated Electron

scientific article published in 2013

Energetic Origin of Proton Affinity to the Air/Water Interface

scientific article published on 04 April 2011

Enhanced concentration of polarizable anions at the liquid water surface: SHG spectroscopy and MD simulations of sodium thiocyanate [corrected].

scientific article published in June 2005

Excited States of Iodide Anions in Water: A Comparison of the Electronic Structure in Clusters and in Bulk Solution

Existence of Oriented Ion−Hydroxide Clusters in Concentrated Aqueous NaCl Solution at pH 13

scientific article published on 04 January 2008

Experimental determination and computational interpretation of biophysical properties of lipid bilayers enriched by cholesteryl hemisuccinate

scientific article published on 25 October 2014

Experiments and simulations of ion-enhanced interfacial chemistry on aqueous NaCl aerosols

scientific article published on April 2000

Exploring Fluorescent Dyes at Biomimetic Interfaces with Second Harmonic Generation and Molecular Dynamics

scientific article published on 17 March 2017

Exploring Ion-Ion Interactions in Aqueous Solutions by a Combination of Molecular Dynamics and Neutron Scattering.

scientific article published on 18 April 2015

First electronically excited state of the water–argon complex: an analytical fit to the CASPT2 potential

First steps towards dissolution of NaSO4? by water

scientific article published on 07 August 2006

From a localized H3O radical to a delocalized H3O+⋯e− solvent-separated pair by sequential hydration

scientific article published on 12 July 2011

Guanidinium Cations Pair with Positively Charged Arginine Side Chains in Water

Guanidinium Pairing Facilitates Membrane Translocation

scientific article published on 16 December 2015

Guanidinium can both Cause and Prevent the Hydrophobic Collapse of Biomacromolecules

scientific article

Hofmeister Series of Ions: A Simple Theory of a Not So Simple Reality

scientific article published on December 2013

Hofmeister series and specific interactions of charged headgroups with aqueous ions

scientific article published on 07 October 2008

Homogeneous freezing of water starts in the subsurface

scientific article published on 01 September 2006

How Many Waters Are Necessary To Dissolve a Rock Salt Molecule?

How well does cholesteryl hemisuccinate mimic cholesterol in saturated phospholipid bilayers?

Hydration and Ion Pairing in Aqueous Mg2+ and Zn2+ Solutions: Force-Field Description Aided by Neutron Scattering Experiments and Ab Initio Molecular Dynamics Simulations.

scientific article

Hydration of hydroxyl and amino groups examined by molecular dynamics and neutron scattering

scientific article published on 19 May 2015

Hydration of the chloride ion in concentrated aqueous solutions using neutron scattering and molecular dynamics

article

Hydrogen Forms in Water by Proton Transfer to a Distorted Electron

scientific article published on 01 January 2010

Hydronium and hydroxide at the interface between water and hydrophobic media

scientific article published on 09 July 2008

Impact, Trapping, and Accommodation of Hydroxyl Radical and Ozone at Aqueous Salt Aerosol Surfaces. A Molecular Dynamics Study

Improved Cation Binding to Lipid Bilayers with Negatively Charged POPS by Effective Inclusion of Electronic Polarization

scientific article published on 16 December 2019

Increased Binding of Calcium Ions at Positively Curved Phospholipid Membranes

scientific article published on 9 January 2017

Interactions of molecular ions with model phospholipid membranes

Interfacial molecular organization at aqueous solution surfaces of atmospherically relevant dimethyl sulfoxide and methanesulfonic Acid using sum frequency spectroscopy and molecular dynamics simulation

scientific article published on 9 November 2010

Interior and Interfacial Aqueous Solvation of Benzene Dicarboxylate Dianions and Their Methylated Analogues: A Combined Molecular Dynamics and Photoelectron Spectroscopy Study

scientific article published on 01 June 2005

Internal structure, hygroscopic and reactive properties of mixed sodium methanesulfonate-sodium chloride particles

scientific article published on 13 May 2011

Introduction: Structure and Chemistry at Aqueous Interfaces

Ion Pairing: From Water Clusters to the Aqueous Bulk

scientific article published on 14 August 2014

Ion Specific Protein Assembly and Hydrophobic Surface Forces

scientific article published in Physical Review Letters

Ion pairing as a possible clue for discriminating between sodium and potassium in biological and other complex environments

scientific article published on 5 December 2007

Ion pairing in aqueous lithium salt solutions with monovalent and divalent counter-anions

scientific article published on 26 April 2013

Ion partitioning at the liquid/vapor interface of a multicomponent alkali halide solution: a model for aqueous sea salt aerosols

scientific article published in December 2008

Ion specific effects of sodium and potassium on the catalytic activity of HIV-1 protease

article

Ion specificity at the peptide bond: molecular dynamics simulations of N-methylacetamide in aqueous salt solutions

scientific article published in January 2010

Ion-Induced Long-Range Orientational Correlations in Water: Strong or Weak, Physiologically Relevant or Unimportant, and Unique to Water or Not?

scientific article published on 01 April 2018

Ion-specific interactions between halides and basic amino acids in water

scientific article published in March 2009

Ionization energies of aqueous nucleic acids: photoelectron spectroscopy of pyrimidine nucleosides and ab initio calculations

scientific article published in May 2009

Ionization of Purine Tautomers in Nucleobases, Nucleosides, and Nucleotides: From the Gas Phase to the Aqueous Environment

scientific article published on 19 January 2011

Ionization of aqueous cations: photoelectron spectroscopy and ab initio calculations of protonated imidazole

scientific article published on 8 May 2008

Ionization of imidazole in the gas phase, microhydrated environments, and in aqueous solution

scientific article published on 12 March 2008

Ions at Hydrophobic Aqueous Interfaces: Molecular Dynamics with Effective Polarization

article

Ions at aqueous interfaces: from water surface to hydrated proteins

scientific article published on January 2008

Ions at the Air/Water Interface

Is the water-induced potential of mean torsion of n-butane transferable to longer n-alkanes?

Large variations in the propensity of aqueous oxychlorine anions for the solution/vapor interface

scientific article published on 28 September 2009

Librational Control of Photochemical Reactions in Small Clusters

Librational control of reactions in large clusters

Like-Charge Ion Pairing in Water: An Ab Initio Molecular Dynamics Study of Aqueous Guanidinium Cations

Like-charge guanidinium pairing from molecular dynamics and ab initio calculations

scientific article

Lipid hydration and mobility: an interplay between fluorescence solvent relaxation experiments and molecular dynamics simulations

scientific article published on July 2011

Massive oxidation of phospholipid membranes leads to pore creation and bilayer disintegration

Mechanism of interaction of monovalent ions with phosphatidylcholine lipid membranes.

scientific article published in July 2010

Mechanisms of acceleration and retardation of water dynamics by ions

scientific article

Membrane Binding of Recoverin: From Mechanistic Understanding to Biological Functionality

scientific article published on 24 July 2017

Membrane targeting of the yeast exocyst complex.

scientific article published on 30 March 2015

Methylated uracil dimers: potential energy and free energy surfaces

Micro-Hydration of the MgNO3+ Cation in the Gas Phase

scientific article published on 01 August 2007

Microhydration of the Magnesium(II) Acetate Cation in the Gas Phase

scientific article published on 06 April 2011

Microsolvation of the Dicyanamide Anion: [N(CN)2-](H2O)n(n= 0−12)

scientific article published on 20 July 2007

Microsolvation of the acetate anion [CH3CO2-(H2O)n, n = 1–3]: A photoelectron spectroscopy and ab initio computational study

Modeling photoionization of aqueous DNA and its components

scientific article

Modelization of the protonation of ferrocene using an effective potential parametrized from local-spin density and Hartree—Fock calculations

Modelling spontaneous chiral stereoselection: the Frank mechanism with racemization

Molecular Dynamics Study of Ice−Vapor Interactions via the Quasi-Liquid Layer

article

Molecular Structure of Salt Solutions: A New View of the Interface with Implications for Heterogeneous Atmospheric Chemistry

Molecular Structure of Surface-Active Salt Solutions: Photoelectron Spectroscopy and Molecular Dynamics Simulations of Aqueous Tetrabutylammonium Iodide†

article

Molecular dynamics simulations of freezing of water and salt solutions

article

Molecular mechanisms of ion-specific effects on proteins

scientific article

Molecular model of a cell plasma membrane with an asymmetric multicomponent composition: water permeation and ion effects.

scientific article published on June 2009

Monitoring Ice Nucleation in Pure and Salty Water via High-Speed Imaging and Computer Simulations

More than Virtual Reality: Important New Physical Insights in Simulations of Biomolecules and Synthetic Polymers

scientific article

Nonadiabatic chemical reaction triggered by electron photodetachment: an ab initio quantum dynamical study.

scientific article

Nonlinear Optical Properties of Fluorescent Dyes Allow for Accurate Determination of Their Molecular Orientations in Phospholipid Membranes.

scientific article published on 21 July 2015

Nonresonant ionization of oxygen molecules by femtosecond pulses: plasma dynamics studied by time-resolved terahertz spectroscopy

scientific article

On the Convergence of the Physicochemical Properties of [n]Helicenes

Optical pump-terahertz probe spectroscopy of dyes in solutions: probing the dynamics of liquid solvent or solid precipitate?

scientific article

Optical spectroscopy of the bulk and interfacial hydrated electron from ab initio calculations

scientific article published on 13 March 2014

Optimal coordinates for separable approximations in quantum dynamics of polyatomic systems: Coordinate choice criteria and error estimates

article

Orientational Dependence of the Affinity of Guanidinium Ions to the Water Surface

scientific article published on 10 October 2011

Overcharging in Biological Systems: Reversal of Electrophoretic Mobility of Aqueous Polyaspartate by Multivalent Cations

scientific article published in Physical Review Letters

Oxidation changes physical properties of phospholipid bilayers: fluorescence spectroscopy and molecular simulations

scientific article published in May 2010

Oxidation half-reaction of aqueous nucleosides and nucleotides via photoelectron spectroscopy augmented by ab initio calculations

scientific article published on 30 December 2014

Oxidation of Cholesterol Changes the Permeability of Lipid Membranes

Oxidation of Cholesterol Does Not Alter Significantly Its Uptake into High-Density Lipoprotein Particles

scientific article published on 24 March 2015

Oxidized phosphatidylcholines facilitate phospholipid flip-flop in liposomes

scientific article published on 20 September 2011

Patchy proteins, anions and the Hofmeister series

Peptide salt bridge stability: From gas phase via microhydration to bulk water simulations

scientific article published on 01 November 2012

Photodissociation of HBr in and on Arnclusters: the role of the position of the molecule

Photodissociation of HBr on the surface of Arn clusters at 193nm

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

scientific article

Photoelectron spectra of alkali metal-ammonia microjets: From blue electrolyte to bronze metal

scientific article published on 01 June 2020

Photoelectron spectroscopy of liquid water and aqueous solution: Electron effective attenuation lengths and emission-angle anisotropy

article

Photoionization of atmospheric gases studied by time-resolved terahertz spectroscopy

Pickup and Photodissociation of Hydrogen Halides in Floppy Neon Clusters

Polarizability and aqueous solvation of the sulfate dianion

Polarizability of the nitrate anion and its solvation at the air/water interface

Polyarginine Interacts More Strongly and Cooperatively than Polylysine with Phospholipid Bilayers.

scientific article published on 29 August 2016

Potential energy curves for the ground and low-lying excited states of IBr calculated with relativistic effective core potentials and spin–orbit interactions

Propensities of oxalic, citric, succinic, and maleic acids for the aqueous solution/vapour interface: Surface tension measurements and molecular dynamics simulations

Propensity for the Air/Water Interface and Ion Pairing in Magnesium Acetate vs Magnesium Nitrate Solutions: Molecular Dynamics Simulations and Surface Tension Measurements

scientific article published on 01 August 2006

Propensity of Formate, Acetate, Benzoate, and Phenolate for the Aqueous Solution/Vapor Interface:  Surface Tension Measurements and Molecular Dynamics Simulations

Propensity of heavier halides for the water/vapor interface revisited using the Amoeba force field

Propensity of soft ions for the air/water interface

Quantification and rationalization of the higher affinity of sodium over potassium to protein surfaces

scholarly article

Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics

scientific article published on 03 June 2019

Quantifying the Strength of a Salt Bridge by Neutron Scattering and Molecular Dynamics

Quantum Dynamics and Spectroscopy of Electron Photodetachment in Cl-···H2O and Cl-···D2O Complexes

article

Quantum Molecular Dynamics of Ultrafast Processes in Large Polyatomic Systems

scientific article published in June 1999

Quantum dynamics following electron photodetachment in the Ift-Ar2 complex. How good are the new separable and non-separable simulation methods?

Quantum dynamics of large polyatomic systems using a classically based separable potential method

article

Quantum dynamics of large polyatomic systems using classical separable potentials

Quantum dynamics of many‐atom systems by the classically based separable potential (CSP) method: Calculations for I−(Ar)12in full dimensionality

Quantum dynamics simulations of nonadiabatic processes in many‐atom systems: Photoexcited Ba(Ar)10 and Ba(Ar)20 clusters

Quantum molecular dynamics of large systems beyond separable approximation: The configuration interaction classical separable potential method

Quantum simulations of vibrational dephasing of molecules in a cryogenic environment: HArF in an argon cluster

article

Reactivity of a sodium atom in vibrationally excited water clusters: An ab initio molecular dynamics study

article

Relaxation of chlorine anions solvated in small water clusters upon electron photodetachment

scholarly article by Martina Roeselová et al published August 1998 in Chemical Physics Letters

Release of halide ions from the buried active site of the haloalkane dehalogenase LinB revealed by stopped-flow fluorescence analysis and free energy calculations

scientific article

Reply to comments on Frontiers Article ‘Behavior of hydroxide at the water/vapor interface’

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

article published in 2008

Reversal of Hofmeister Ordering for Pairing of NH4+vs Alkylated Ammonium Cations with Halide Anions in Water

scientific article published on 01 August 2010

Reversal of the hofmeister series: specific ion effects on peptides.

scientific article published in July 2013

Salt Crystallization from an Evaporating Aqueous Solution by Molecular Dynamics Simulations

article

Segregation of inorganic ions at surfaces of polar nonaqueous liquids

scientific article published on July 2007

Selected biologically relevant ions at the air/water interface: A comparative molecular dynamics study

article

Self-association of a highly charged arginine-rich cell-penetrating peptide

scientific article published on 11 October 2017

Semiclassical Hybrid Approach to Condensed Phase Molecular Dynamics: Application to the I2Kr17 Cluster

scientific article published on 15 August 2012

Simulated surface potentials at the vapor-water interface for the KCl aqueous electrolyte solution

scientific article published on 01 July 2006

Simulation of Raman and Raman optical activity of saccharides in solution

scientific article published on 13 January 2020

Single lipid extraction: the anchoring strength of cholesterol in liquid-ordered and liquid-disordered phases

scientific article

Size and Origins of Long-Range Orientational Water Correlations in Dilute Aqueous Salt Solutions

scientific article published on 21 April 2017

Small doped [sup 3]He clusters: A systematic quantum chemistry approach to fermionic nuclear wave functions and energies

scholarly article by Pavel Jungwirth & Anna I. Krylov published 2001 in Journal of Chemical Physics

Solvation and ion-pairing properties of the aqueous sulfate anion: explicit versus effective electronic polarization

scientific article

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†

Solvent-mediated folding of a doubly charged anion

scientific article

Specific Ion Binding to Macromolecules: Effects of Hydrophobicity and Ion Pairing

article

Specific Ion Effects at Protein Surfaces: A Molecular Dynamics Study of Bovine Pancreatic Trypsin Inhibitor and Horseradish Peroxidase in Selected Salt Solutions

scientific article published on 01 April 2006

Specific interactions of ammonium functionalities in amino acids with aqueous fluoride and iodide

scientific article published on November 2010

Specific ion binding to nonpolar surface patches of proteins

scientific article published on 8 August 2008

Specific ion effects at the air/water interface

scientific article

Specific potassium ion interactions facilitate homocysteine binding to betaine-homocysteine S-methyltransferase

scientific article

Specificity of ion-protein interactions: complementary and competitive effects of tetrapropylammonium, guanidinium, sulfate, and chloride ions

scientific article published in March 2009

Spiers Memorial Lecture. Ions at aqueous interfaces

scientific article published in January 2009

Stability of Charge-Transfer Complexes of CS2with PH3and its derivatives:Ab initioMRSDCI/CASSCF Study

Structure and Dynamics of the Hydration Shell: Spatially Decomposed Time Correlation Approach

scientific article published on 31 December 2018

Structure and vibrational spectroscopy of salt water/air interfaces: predictions from classical molecular dynamics simulations.

scientific article published in April 2005

Structure, dynamics, and hydration of POPC/POPS bilayers suspended in NaCl, KCl, and CsCl solutions

scientific article published on 06 December 2011

Structure, dynamics, and reactivity of hydrated electrons by ab initio molecular dynamics

scientific article

Surface Effects on Aqueous Ionic Solvation: A Molecular Dynamics Simulation Study of NaCl at the Air/Water Interface from Infinite Dilution to Saturation

Surface Segregation of Dissolved Salt Ions

scientific article published on 01 June 2006

Surface behavior of hydrated guanidinium and ammonium ions: a comparative study by photoelectron spectroscopy and molecular dynamics

scientific article published on 13 June 2014

Surface solvation of halogen anions in water clusters: An ab initio molecular dynamics study of the Cl−(H2O)6 complex

Surface tension from molecular dynamics simulation: Adsorption at the gas-liquid interface

article

Tail-Oxidized Cholesterol Enhances Membrane Permeability for Small Solutes

scientific article published on 17 August 2020

The Benzene Radical Anion in the Context of the Birch Reduction: When Solvation Is the Key

scientific article published on 06 July 2020

The C4H4•+Potential Energy Surface. 2. The Jahn−Teller Stabilization of Ionized Tetrahedrane and Its Rearrangement to Cyclobutadiene Radical Cation†,1

The C4H8.bul.+ potential energy surface. 1. The cyclobutane radical cation

scientific article published in 1993

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

scientific article published in 1993

The JPC Periodic Table

scientific article published on 01 July 2019

The JPC Periodic Table

article by George C. Schatz et al published 1 July 2019 in Journal of Physical Chemistry A

The Jahn—Teller potential energy surface of H + 4

The Onset of Ion Solvation by ab initio Calculations: Comparison of Water and Methanol

The Orientation and Charge of Water at the Hydrophobic Oil Droplet–Water Interface

scientific article published on 14 June 2011

The complex nature of calcium cation interactions with phospholipid bilayers

scientific article published on December 2016

The effect of lipid oxidation on the water permeability of phospholipids bilayers

scientific article published on 06 September 2011

The entropy driven hydrophobic effect as a function of solute—solvent interactions. A molecular dynamics study

article

The influence of concentration on the molecular surface structure of simple and mixed aqueous electrolytes

article

The molecular origin of like-charge arginine-arginine pairing in water

scientific article

The parity non-conserving energy difference between enantiomers and a consequence of the CPT theorem for molecule-antimolecule pairs

Theory of excitation energy transfer in the primary processes of photosynthesis. II. Group symmetry analysis of the bacterial light-harvesting complex

scholarly article by L. Skala & Pavel Jungwirth published October 1989 in Chemical Physics

Time-Dependent Stokes Shifts of Fluorescent Dyes in the Hydrophobic Backbone Region of a Phospholipid Bilayer: Combination of Fluorescence Spectroscopy and Ab Initio Calculations

scientific article published on 08 May 2007

Transforming Anion Instability into Stability: Contrasting Photoionization of Three Protonation Forms of the Phosphate Ion upon Moving into Water

article

Transmembrane Potential Modeling: Comparison between Methods of Constant Electric Field and Ion Imbalance

scientific article published on 05 April 2016

Tributes to Victoria Buch

scientific article published on 01 June 2011

Two cations, two mechanisms: interactions of sodium and calcium with zwitterionic lipid membranes.

scientific article published on 28 April 2017

Ultrafast Dynamics of Chlorine−Water and Bromine−Water Radical Complexes Following Electron Photodetachment in Their Anionic Precursors

scholarly article by Martina Roeselová et al published July 2000 in Journal of Physical Chemistry A

Ultrafast far-infrared dynamics probed by terahertz pulses: A frequency domain approach. I. Model systems

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Ultrafast far-infrared dynamics probed by terahertz pulses: A frequency-domain approach. II. Applications

scientific article published on 01 March 2005

Ultrafast quantum dynamics and resonance Raman spectroscopy of photoexcited I2(B) in large argon and xenon clusters

scholarly article by Pavel Jungwirth et al published 15 June 1996 in Journal of Chemical Physics

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

scientific article published in December 2005

Unexpectedly Small Effect of the DNA Environment on Vertical Ionization Energies of Aqueous Nucleobases

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Unified Molecular Picture of the Surfaces of Aqueous Acid, Base, and Salt Solutions

Unraveling the Complex Nature of the Hydrated Electron

scientific article published on 09 October 2012

Uracil Dimer: Potential Energy and Free Energy Surfaces. Ab Initio beyond Hartree−Fock and Empirical Potential Studies

article published in 1998

Urea and Guanidinium Induced Denaturation of a Trp-Cage Miniprotein

scientific article published on 02 June 2011

Valence and Core-Level X-ray Photoelectron Spectroscopy of a Liquid Ammonia Microjet

scientific article published on 25 January 2019

Valence- and dipole-bound anions of the thymine-water complex: ab initio characterization of the potential energy surfaces

scientific article published in March 2006

Van der Waals Attraction and Coalescence of Aqueous Salt Nanodroplets

Vibrational line shifts of hydrogen halides in a rare gas environment: HF/DF and HC1/DC1 in Ar matrices and clusters

article

Vibrationally resolved spectra from short-time quantum molecular dynamics by the filter-diagonalization method

article

Water Photolysis in Rare Gas Environment: The CASPT2 Excited State H2O(A)-Ar Potential

Water Structuring and Hydroxide Ion Binding at the Interface between Water and Hydrophobic Walls of Varying Rigidity and van der Waals Interactions

Water dynamics in concentrated electrolytes: Local ion effect on hydrogen-bond jumps rather than collective coupling to ion clusters.

scientific article

Water surface is acidic

scholarly article

Water's wafer-thin surface

scientific article published in Nature

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