Publications
2022
Reply to “Comment on ‘Liquid–Gas Interface of Iron Aqueous Solutions and Fenton Reagents’”
J. Phys. Chem. Lett. 2022, 13, 6681−6682.
Liquid–Gas Interface of Iron Aqueous Solutions and Fenton Reagents
J. Phys. Chem. Lett. 2022, 13, 13, 2994–3001.
Evaporation and Molecular Beam Scattering from a Flat Liquid Jet
J. Phys. Chem. A 2022, 126, 21, 3373–3383.
Imaging of Chemical Kinetics at the Water–Water Interface in a Free-Flowing Liquid Flat-Jet
J. Am. Chem. Soc. 2022, 144, 17, 7790–7795.
Photoelectron Spectroscopy of Benzene in the Liquid Phase and Dissolved in Liquid Ammonia
J. Phys. Chem. B, 2022, 126, 229–238.
Photoionization of the aqueous phase: clusters, droplets and liquid jets
Phys. Chem. Chem. Phys. 2022, 24, 13438-13460.
Invited Review, published as part of Festschrift Ivan Powis: Advances in Molecular Photoelectron Spectroscopy: Fundamentals & Application.
Selected as PCCP HOT Article.
Invited Review, published as part of Festschrift Ivan Powis: Advances in Molecular Photoelectron Spectroscopy: Fundamentals & Application.
Selected as PCCP HOT Article.
Probing Aqueous Ions with Non-local Auger Relaxation
Phys. Chem. Chem. Phys. 2022, 24, 8661-8671.
Selected as PCCP HOT Article
Selected as PCCP HOT Article
Photoelectron circular dichroism in angle-resolved photoemission from liquid fenchone
Phys. Chem. Chem. Phys. 2022, 24, 8081-8092.
Published as part of Festschrift Ivan Powis: Advances in Molecular Photoelectron Spectroscopy: Fundamentals & Application.
Selected as PCCP HOT Article.
Published as part of Festschrift Ivan Powis: Advances in Molecular Photoelectron Spectroscopy: Fundamentals & Application.
Selected as PCCP HOT Article.
Photoelectron Angular Distributions as Sensitive Probes of Surfactant Layer Structure at the Liquid–Vapor Interface
Phys. Chem. Chem. Phys. 2022, 24, 4796-4808.
Quantitative electronic structure and work-function changes of liquid water induced by solute
Phys. Chem. Chem. Phys., 2022, 24, 1310-1325.
A setup for studies of photoelectron circular dichroism from chiral molecules in aqueous solution
Rev. Sci. Instrum. 2022, 93, 015101.
Selected as Editor's pick
Selected as Editor's pick
2021
Water at charged interfaces
Nature Reviews Chemistry, 2021, 5, 466–485.
The nature and impact of charge transfer to ground-state dications in atomic and molecular environments
Phys. Rev. A, 2021, 104, 042802.
Spectroscopic evidence for a gold-coloured metallic water solution
Nature, 2021, 595, 673–676.
Following in Emil Fischer’s Footsteps: A Site-Selective Probe of Glucose Acid–Base Chemistry
J. Phys. Chem. A, 2021, 125, 6881-6892.
Published as part of The Journal of Physical Chemistry virtual special issue “Daniel Neumark Festschrift”.
Published as part of The Journal of Physical Chemistry virtual special issue “Daniel Neumark Festschrift”.
Accurate vertical ionization energy and work function determinations of liquid water and aqueous solutions
Chem. Sci., 2021, 12, 10558-10582.
Photon–electron coincidence experiments at synchrotron radiation facilities with arbitrary bunch modes
Rev. Sci. Instrum., 2021, 92, 045110.
Low-energy constraints on photoelectron spectra measured from liquid water and aqueous solutions
Phys. Chem. Chem. Phys., 2021, 23, 8246-8260.
Selected as PCCP HOT Article
Selected as PCCP HOT Article
Core level photoelectron spectroscopy of heterogeneous reactions at liquid–vapor interfaces: Current status, challenges, and prospects
J. Chem. Phys., 2021, 154, 060901.
2020
Interatomic and Intermolecular Coulombic Decay
Chem. Rev., 2020, 120, 11295-11369.
The electronic structure of the aqueous permanganate ion: aqueous-phase energetics and molecular bonding studied using liquid jet photoelectron spectroscopy
Phys. Chem. Chem. Phys., 2020, 22, 20311-20330.
Insight into the X‐ray absorption spectra of Cu‐porphyrazines from electronic structure theory
Int J Quantum Chem. 2021, 121, e26515.
Probing the Electronic Structure of Bulk Water at the Molecular Length Scale with Angle-Resolved Photoelectron Spectroscopy
J. Phys. Chem. Lett., 2020, 11 (13), 5162-5170.
Photoelectron spectra of alkali metal-ammonia microjets: From blue electrolyte to bronze metal
Science, 2020, 368, 1086-1091.
Deeply Cooled and Temperature Controlled Microjets: Liquid Ammonia Solutions Released into Vacuum for Analysis by Photoelectron Spectroscopy
Rev. Sci. Instrum., 2020, 91, 043101.
Proton dynamics in molecular solvent clusters as an indicator for hydrogen bond network strength in confined geometries
Phys. Chem. Chem. Phys., 2020, 22, 3264-3272.
In-Situ X-ray Spectroscopy of the Electric Double Layer around TiO2 Nanoparticles Dispersed in Aqueous Solution: Implications for H2 Generation
ACS Appl. Nano Mater., 2020, 3, 1, 264-273.
2019
Electronic structure of aqueous-phase anatase titanium dioxide nanoparticles probed by liquid jet photoelectron spectroscopy
J. Mater. Chem. A, 2019, 7, 6665-6675.
Electronic Structure of Aqueous [Co(bpy)3]2+/3+ Electron Mediators
Inorg. Chem., 2019, 58, 8, 4731-4740.
Valence and Core-Level X-ray Photoelectron Spectroscopy of a Liquid Ammonia Microjet
J. Am. Chem. Soc., 2019, 141, 5, 1838-1841.
Molecular Arrangement of a Mixture of Organosulfur Surfactants at the Aqueous Solution–Vapor Interface Studied by Photoelectron Intensity and Angular Distribution Measurements and Molecular Dynamics Simulations
J. Phys. Chem. C, 2019, 123, 13, 8160-8170.
Do water's electrons care about electrolytes?
Chem. Sci., 2019, 10, 848-865.
2018
Molecular species forming at the α-Fe2O3 nanoparticle–aqueous solution interface
Chem. Sci., 2018, 9, 4511-4523.
2017
Bulk-Sensitive Detection of the Total Ion Yield for X-ray Absorption Spectroscopy in Liquid Cells.
J. Phys. Chem. Lett. 2017, 8, 20, 5136-5140.
Detection of the electronic structure of iron-(III)-oxo oligomers forming in aqueous solutions.
Phys. Chem. Chem. Phys., 2017, 19, 32226-32234.
Specific Cation Effects at Aqueous Solution−Vapor Interfaces: Surfactant-Like Behavior of Li+ Revealed by Experiments and Simulations.
Advances in Liquid Phase Soft-X-ray Photoemission Spectroscopy: A New Experimental Setup at BESSY II.
Rev. Sci. Instrum, 88, 073107, 2017.
Sensitivity of Electron Transfer Mediated Decay to Ion Pairing.
J. Phys. Chem. B 2017, 121, 32, 7709-7714.
Introducing Ionic-Current Detection for X-ray Absorption Spectroscopy in Liquid Cells.
J. Phys. Chem. Lett., 2017, 8, 9, 2087-2092.
Aqueous Solution Chemistry of Ammonium Cation in the Auger Time Window.
Sci. Rep., 7, 756 (2017).
Chemical bonding in aqueous hexacyano cobaltate from photon- and electron-detection perspectives.
Sci. Rep., 7, 40811 (2017).
Optical Fluorescence Detected from X-ray Irradiated Liquid Water.
J. Phys. Chem. B, 2017, 121, 10, 2326-2330.
Observation of electron-transfer-mediated decay in aqueous solution.
Nature Chem., 9, 708–714 (2017).
2016
Erratum: “Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling”
J. Chem. Phys., 145, 089901 (2016).
X‐ray and Electron Spectroscopy of Water.
Chem. Rev., 2016, 116, 13, 7551-7569.
Photoelectron spectra of aqueous solutions from first principles.
J. Am. Chem. Soc., 2016, 138, 22, 6912-6915.
Undistorted X‐ray Absorption Spectroscopy Using s‐Core-Orbital Emissions.
J. Phys. Chem. A, 2016, 120, 18, 2808-2814.
Joint Analysis of Radiative and Non- Radiative Electronic Relaxation Upon X-ray Irradiation of Transition Metal Aqueous Solutions.
Sci. Rep., 6, 24659 (2016).
Valence Electronic Structure of Aqueous Solutions: Insights from Photoelectron Spectroscopy.
Annu. Rev. Phys. Chem., 2016, 67, 183-305.
Relaxation Processes in Aqueous Systems upon X‐ray Ionization: Entanglement of Electronic and Nuclear Dynamics.
J. Phys. Chem. Lett., 2016, 7, 2, 234-243.
2015
Multireference approach to the calculation of photoelectron spectra including spin-orbit coupling.
J. Chem. Phys., 143, 074104, (2015).
Ti3+ Aqueous Solution: Hybridization and Electronic Relaxation Probed by State-Dependent Electron Spectroscopy.
J. Phys. Chem. B, 2015, 119, 33, 10607-10615.
Control of X-ray Induced Electron and Nuclear Dynamics in Ammonia and Glycine Aqueous Solution via Hydrogen Bonding.
J. Phys. Chem. B, 2015, 119, 33, 10750-10759.
Reply to the 'Comment on "Charge Transfer to Solvent Dynamics in Iodide Aqueous Solution Studied at Ionization Threshold"' by A. Lubcke and H.-H. Ritze.
Phys. Chem. Chem. Phys., 2015, 17, 18195-18196.
Co(III) protoporphyrin IX chloride in solution: spin-state and metal coordination revealed from resonant inelastic X-ray scattering and electronic structure calculations.
Phys. Chem. Chem. Phys., 2015, 17, 3409-3414.
Charge transfer to solvent dynamics in iodide aqueous solution studied at ionization threshold.
Phys. Chem. Chem. Phys., 2015, 17, 1918-1924.
Exploring the Aqueous Vertical Ionization of Organic Molecules by Molecular Simulation and Liquid Microjet Photoelectron Spectroscopy.
J. Phys. Chem. B, 2015, 119, 1, 238-256.
Scientists strike wet gold.
Nature Chem., 7, 192–194 (2015).
Oxidation Half-Reaction of Aqueous Nucleosides and Nucleotides via Photoelectron Spectroscopy Augmented by ab Initio Calculations.
J. Am. Chem. Soc., 2015, 137, 1, 201-209.
2014
Characterization of the Acetonitrile Aqueous Solution/Vapor Interface by Liquid-Jet X-ray Photoelectron Spectroscopy.
J. Phys. Chem. C, 2014, 118, 50, 29378-29388.
Comment on "State-Dependent Electron Delocalization Dynamics at the Solute-Solvent Interface: Soft-X-ray Absorption Spectroscopy and Ab Initio Calculations" Reply.
Phys. Rev. Lett., 112, 2014, 129303.
Proton-Transfer Mediated Enhancement of Nonlocal Electronic Relaxation Processes in X-ray Irradiated Liquid Water.
J. Am. Chem. Soc., 2014, 136, 52, 18170-18176.
DNA Lesion Can Facilitate Base Ionization: Vertical Ionization Energies of Aqueous 8-Oxoguanine and its Nucleoside and Nucleotide.
J. Phys. Chem. B, 2014, 118, 48, 13833-13837.
Deeper Insight into Depth-Profiling of Aqueous Solutions Using Photoelectron Spectroscopy.
J. Phys. Chem. C, 2014, 118, 50, 29333-29339.
Ultrafast Proton and Electron Dynamics in Core-Ionized Hydrated Hydron Peroxide: Photoemission Measurements with Isotopically Substituted Hydrogen Peroxide.
J. Phys. Chem. C, 2014, 118, 50, 29142-29150.
The Assistance of the Iron Porphyrin Ligands to the Binding Interaction Between the Fe Center and Small Molecules in Solution.
J. Phys. Chem. B, 2014, 118, 31, 9371-9377.
Electronic Structure of Hemin in Solution Studied by Resonant X-ray Emission Spectroscopy and Electronic Structure Calculations.
J. Phys. Chem. B, 2014, 118, 33, 9938-9943.
Photoemission Spectra and Density Functional Theory Calculations of 3d Transition Metal-Aqua Complexes (Ti-Cu) in Aqueous Solution.
J. Phys. Chem. B, 2014, 118, 24, 6850-6863.
2013
Unexpectedly Small Effect of the DNA Environment on Vertical Ionization Energies of Aqueous Nucleobases.
J. Phys. Chem. Lett., 2013, 4, 21, 3766-3769.
Measure of Surface Potential at the Aqueous−Oxide Nanoparticle Interface by XPS from a Liquid Microjet.
Nano Lett., 2013, 13, 11, 5403-5407.
On the nature and origin of dicationic, charge-separated species formed in liquid water on X-ray irradiation.
Nature Chem., 5, 590–596 (2013).
Relaxation of Electronically Excited Hydrogen Peroxide in Liquid Water: Insights from Auger-Electron Emission.
J. Phys. Chem. C, 2013, 117, 43, 22268-22275.
Photoelectron angular distributions from liquid water: Effects of electron scattering.
Phys. Rev. Lett., 111, 2013, 173005.
Dissociation of Sulfuric Acid in Aqueous Solution: Determination of the Photoelectron Spectral Fingerprints of H2SO4, HSO4–, and SO42– in Water.
J. Phys. Chem. C, 2013, 117, 16, 8131-8137.
2012
Transforming Anion Instability into Stability: Contrasting Photoionization of Three Protonation Forms of the Phosphate Ion upon Moving into Water.
J. Phys. Chem. B, 2012, 116, 44, 13254-13264.
Electronic Structures of Formic Acid (HCOOH) and Formate (HCOO-) in Aqueous Solutions.
J. Phys. Chem. Lett., 2012, 3, 13, 1754-1759.
First-Principle Protocol for Calculating Ionization Energies and Redox Potentials of Solvated Molecules and Ions: Theory and Application to Aqueous Phenol and Phenolate.
J. Phys. Chem. B, 2012, 116, 24, 7269-7280.
Origin of dark-channel X-ray fluorescence from transition-metal ions in water.
J. Am. Chem. Soc., 2012, 134, 3, 1600-1605.
Bond-Breaking, Electron-Pushing and Proton-Pulling: Active and Passive Roles in the Interaction between Aqueous Ions and Water as Manifested in the O 1s Auger Decay.
J. Phys. Chem. B, 2012, 116, 1, 3-8.
2011
Does Nitric Acid Dissociate at the Aqueous Solution Surface?
J. Phys. Chem. C, 2011, 115, 43, 21183-21190.
Valence photoemission spectra of aqueous Fe2+/3+ and [Fe(CN)6]4-/3- and their interpretation by DFT calculations.
J. Phys. Chem. B, 2011, 115, 40, 11671-11677.
Ultrafast hybridization screening in Fe3+ aqueous solution.
J. Am. Chem. Soc., 2011, 133, 32, 12528-12535.
Cations Strongly Reduce Electron Hopping Rates in Aqueous Solutions.
J. Am. Chem. Soc., 2011, 133, 34, 13489-13495.
Dissociation of Strong Acid Revisited: X-ray Photoelectron Spectroscopy and Molecular Dynamics Simulations of HNO3 in Water.
J. Phys. Chem. B, 2011, 115, 30, 9445-9451.
Electronic structure of sub-10 nm colloidal silica nanoparticles measured by in situ photoelectron spectroscopy at the aqueous-solid interface.
Phys. Chem. Chem. Phys., 2011, 13, 12720-12723.
CO2 Capture in Amine-Based Aqueous Solution: Role of the Gas–Solution Interface.
Angew. Chem. Int. Ed., 2011, 50, 10178-10181.
Photoelectron Spectroscopy Meets Aqueous Solution: Studies from a Vacuum Liquid Microjet (Perspective).
J. Phys. Chem. Lett., 2011, 2, 6, 633-641.
Flexible H2O2 in Water: Electronic Structure from Photoelectron Spectroscopy and Ab Initio Calculations.
J. Phys. Chem. A, 2011, 115, 23, 6239-6249.
On the Origins of Core−Electron Chemical Shifts of Small Biomolecules in Aqueous Solution: Insights from Photoemission and ab Initio Calculations of Glycineaq.
J. Am. Chem. Soc., 2011, 133, 9, 3120-3130.
2010
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.
Phys. Chem. Chem. Phys., 2010, 12, 14362-14363.
The influence of concentration on the molecular surface structure of simple and mixed aqueous electrolytes.
Phys. Chem. Chem. Phys., 2010, 12, 10693-10700.
Energy Levels and Redox Properties of Aqueous Mn2+/3+ from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation.
J. Phys. Chem. B, 2010, 114, 28, 9173-9182.
Binding energies, lifetimes and implications of bulk and interface solvated electrons in water.
Nature Chem., 2, 274–279 (2010).
Photoelectron spectroscopy of liquid water and aqueous solution: Electron effective attenuation lengths and emission-angle anisotropy.
J. Electron. Spectrosc., 2010, 177, 60-70.
2009
Reply to comments on Frontiers Article 'Behavior of hydroxide at the water/vapor interface'.
Chem. Phys. Lett., 2009, 481, 19-21.
Behavior of hydroxide at the water/vapor interface (Frontier).
Chem. Phys. Lett., 2009, 474, 241-247.
Single-Ion Reorganization Free Energy of Aqueous Ru(bpy)32+/3+ and Ru(H2O)62+/3+ from Photoemission Spectroscopy and Density Functional Molecular Dynamics Simulation.
J. Am. Chem. Soc., 2009, 131, 44, 16127-16137.
Large variations in the propensity of aqueous oxychlorine anions for the solution/vapor interface.
J. Chem. Phys., 131, 124706 (2009).
Liquid microjet for photoelectron spectroscopy.
Nucl. Instrum. Meth. A, 2009, 601, 139-150.
Spatial Distribution of Nitrate and Nitrite Anions at the Liquid/Vapor Interface of Aqueous Solutions.
J. Am. Chem. Soc., 2009, 131, 24, 8354-8355.
Ionization Energies of Aqueous Nucleic Acids: Photoelectron Spectroscopy of Pyrimidine Nucleosides and ab Initio Calculations.
J. Am. Chem. Soc., 2009, 131, 18., 6460-6467.
X-Ray photo- and resonant Auger-electron spectroscopy studies of liquid water and aqueous solutions.
Annu. Rep. Prog. Chem., Sect. C: Phys. Chem., 2009,105, 174-212.
2008
Cation-specific interactions with carboxylate in amino acid and acetate aqueous solutions: X-ray absorption and ab initio calculations.
J. Phys. Chem. B, 2008, 112, 40, 12567-12570.
Interaction between liquid water and hydroxide revealed by core-hole de-excitation.
Nature 455, 89–91 (2008).
Pseudoequivalent nitrogen atoms in aqueous imidazole distinguished by chemical shifts in photoelectron spectroscopy.
J. Am. Chem. Soc., 2008, 130, 26, 8150-8151.
Ionization of aqueous cations: Photoelectron spectroscopy and ab initio calculations of protonated imidazole.
J. Phys. Chem. B, 2008, 112, 25, 7355-7358.
Ionization of imidazole in the gas phase, microhydrated environments, and in aqueous solution.
J. Phys. Chem. A, 2008, 112, 16, 3499-3505.
Electron dynamics in charge-transfer-to-solvent states of aqueous chloride revealed by Cl- 2p resonant Auger-electron spectroscopy.
J. Am. Chem. Soc., 2008, 130, 22, 7130-7138.
Ions at aqueous interfaces: From water surface to hydrated proteins.
Annu. Phys. Chem. Rev., 2008, 59, 343-366.
2007
Hydrogen bonding in liquid water probed by resonant Auger-electron spectroscopy.
J. Chem. Phys., 127, 094501 (2007).
pH-Induced protonation of lysine in aqueous solution causes chemical shifts in X-ray photoelectron spectroscopy.
J. Am. Chem. Soc., 2007, 129, 45, 14068-14073.
Hydrogen bonds in liquid water studied by photoelectron spectroscopy.
J. Chem. Phys., 126, 124504 (2007).
2006
Photoemission from liquid aqueous solutions.
Chem. Rev., 2006, 106, 4, 1176-1211.
Electron binding energies of hydrated H3O+ and OH-: Photoelectron spectroscopy of aqueous acid and base solutions combined with electronic structure calculations.
J. Am. Chem. Soc., 2006, 128, 12, 3864-3865.
2005
Effect of bromide on the interfacial structure of aqueous tetrabutylammonium iodide: Photoelectron spectroscopy and molecular dynamics simulations.
Chem. Phys. Lett., 2005, 410, 222-227.
Electron binding energies of aqueous alkali and halide ions: EUV photoelectron spectroscopy of liquid solutions and combined ab initio and molecular dynamics calculations.
J. Am. Chem. Soc., 2005, 127, 19, 7203-7214.
2004
Molecular structure of surface-active salt solutions: Photoelectron spectroscopy and molecular dynamics simulations of aqueous tetrabutylammonium iodide.
J. Phys. Chem. B, 2004, 108, 38, 14558-14564.
Photoemission from aqueous alkali-metal-iodide salt solutions using EUV synchrotron radiation.
J. Phys. Chem. B, 2004, 108, 15, 4729-4736.
Full valence band photoemission from liquid water using EUV synchrotron radiation.
J. Phys. Chem. A, 2004, 108, 14, 2625-2632.