Publications
2020
1.
Interatomic and Intermolecular Coulombic Decay
Chem. Rev., 2020 .
2.
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.
3.
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.
4.
Photoelectron spectra of alkali metal-ammonia microjets: From blue electrolyte to bronze metal.
Science, 2020, 368, 1086-1091.
5.
Deeply Cooled and Temperature Controlled Microjets: Liquid Ammonia Solutions Released into
Vacuum for Analysis by Photoelectron Spectroscopy.
Vacuum for Analysis by Photoelectron Spectroscopy.
Rev. Sci. Instr., 2020, 91, 043101.
6.
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
7.
Electronic structure of aqueous-phase anatase titanium dioxide nanoparticles probed by liquid jet photoelectron spectroscopy.
J. Mater. Chem. A, 2019, 7, 6665-6675.
8.
Electronic Structure of Aqueous [Co(bpy)3]2+/3+ Electron Mediators.
Inorg. Chem., 2019, 58, 8, 4731-4740.
9.
Valence and Core-Level X-ray Photoelectron Spectroscopy of a Liquid Ammonia Microjet.
J. Am. Chem. Soc., 2019, 141, 5, 1838-1841.
10.
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.
11.
Do water's electrons care about electrolytes?
Chem. Sci., 2019, 10, 848-865.
2018
12.
Molecular species forming at the α-Fe2O3 nanoparticle–aqueous solution interface.
Chem. Sci., 2018, 9, 4511-4523.
2017
13.
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.
14.
Detection of the electronic structure of iron-(III)-oxo oligomers forming in aqueous solutions.
Phys. Chem. Chem. Phys., 2017, 19, 32226-32234.
15.
Specific Cation Effects at Aqueous Solution−Vapor Interfaces: Surfactant-Like Behavior of Li+ Revealed by Experiments and Simulations.
16.
Advances in Liquid Phase Soft-X-ray Photoemission Spectroscopy: A New Experimental Setup at BESSY II.
Rev. Sci. Instrum, 88, 073107, 2017.
17.
Sensitivity of Electron Transfer Mediated Decay to Ion Pairing.
J. Phys. Chem. B 2017, 121, 32, 7709-7714.
18.
Introducing Ionic-Current Detection for X-ray Absorption Spectroscopy in Liquid Cells.
J. Phys. Chem. Lett., 2017, 8, 9, 2087-2092.
19.
Aqueous Solution Chemistry of Ammonium Cation in the Auger Time Window.
Sci. Rep., 7, 756 (2017).
20.
Chemical bonding in aqueous hexacyano cobaltate from photon- and electron-detection perspectives.
Sci. Rep., 7, 40811 (2017).
21.
Optical Fluorescence Detected from X-ray Irradiated Liquid Water.
J. Phys. Chem. B, 2017, 121, 10, 2326-2330.
22.
Observation of electron-transfer-mediated decay in aqueous solution.
Nature Chem., 9, 708–714 (2017).
2016
23.
Erratum: “Multi-reference approach to the calculation of photoelectron spectra including spin-orbit coupling”
J. Chem. Phys., 145, 089901 (2016).
24.
X‐ray and Electron Spectroscopy of Water.
Chem. Rev., 2016, 116, 13, 7551-7569.
25.
Photoelectron spectra of aqueous solutions from first principles.
J. Am. Chem. Soc., 2016, 138, 22, 6912-6915.
26.
Undistorted X‐ray Absorption Spectroscopy Using s‐Core-Orbital Emissions.
J. Phys. Chem. A, 2016, 120, 18, 2808-2814.
27.
Joint Analysis of Radiative and Non- Radiative Electronic Relaxation Upon X-ray Irradiation of Transition Metal Aqueous Solutions.
Sci. Rep., 6, 24659 (2016).
28.
Valence Electronic Structure of Aqueous Solutions: Insights from Photoelectron Spectroscopy.
Annu. Rev. Phys. Chem., 2016, 67, 183-305.
29.
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
30.
Multireference approach to the calculation of photoelectron spectra including spin-orbit coupling.
J. Chem. Phys., 143, 074104, (2015).
31.
Ti3+ Aqueous Solution: Hybridization and Electronic Relaxation Probed by State-Dependent Electron Spectroscopy.
J. Phys. Chem. B, 2015, 119, 33, 10607-10615.
32.
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.
33.
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.
34.
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.
35.
Charge transfer to solvent dynamics in iodide aqueous solution studied at ionization threshold.
Phys. Chem. Chem. Phys., 2015, 17, 1918-1924.
36.
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.
37.
Scientists strike wet gold.
Nature Chem., 7, 192–194 (2015).
38.
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
39.
Characterization of the Acetonitrile Aqueous Solution/Vapor Interface by Liquid-Jet X-ray Photoelectron Spectroscopy.
J. Phys. Chem. C, 2014, 118, 50, 29378-29388.
40.
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.
41.
Proton-Transfer Mediated Enhancement of Nonlocal Electronic Relaxation Processes in X-ray Irradiated Liquid Water.
J. Am. Chem. Soc., 2014, 136, 52, 18170-18176.
42.
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.
43.
Deeper Insight into Depth-Profiling of Aqueous Solutions Using Photoelectron Spectroscopy.
J. Phys. Chem. C, 2014, 118, 50, 29333-29339.
44.
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.
45.
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.
46.
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.
47.
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
48.
Unexpectedly Small Effect of the DNA Environment on Vertical Ionization Energies of Aqueous Nucleobases.
J. Phys. Chem. Lett., 2013, 4, 21, 3766-3769.
49.
Measure of Surface Potential at the Aqueous−Oxide Nanoparticle Interface by XPS from a Liquid Microjet.
Nano Lett., 2013, 13, 11, 5403-5407.
50.
On the nature and origin of dicationic, charge-separated species formed in liquid water on X-ray irradiation.
Nature Chem., 5, 590–596 (2013).
51.
Relaxation of Electronically Excited Hydrogen Peroxide in Liquid Water: Insights from Auger-Electron Emission.
J. Phys. Chem. C, 2013, 117, 43, 22268-22275.
52.
Photoelectron angular distributions from liquid water: Effects of electron scattering.
Phys. Rev. Lett., 111, 2013, 173005.
53.
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
54.
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.
55.
Electronic Structures of Formic Acid (HCOOH) and Formate (HCOO-) in Aqueous Solutions.
J. Phys. Chem. Lett., 2012, 3, 13, 1754-1759.
56.
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.
57.
Origin of dark-channel X-ray fluorescence from transition-metal ions in water.
J. Am. Chem. Soc., 2012, 134, 3, 1600-1605.
58.
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
59.
Does Nitric Acid Dissociate at the Aqueous Solution Surface?
J. Phys. Chem. C, 2011, 115, 43, 21183-21190.
60.
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.
61.
Ultrafast hybridization screening in Fe3+ aqueous solution.
J. Am. Chem. Soc., 2011, 133, 32, 12528-12535.
62.
Cations Strongly Reduce Electron Hopping Rates in Aqueous Solutions.
J. Am. Chem. Soc., 2011, 133, 34, 13489-13495.
63.
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.
64.
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.
65.
CO2 Capture in Amine-Based Aqueous Solution: Role of the Gas–Solution Interface.
Angew. Chem. Int. Ed., 2011, 50, 10178-10181.
66.
Photoelectron Spectroscopy Meets Aqueous Solution: Studies from a Vacuum Liquid Microjet (Perspective).
J. Phys. Chem. Lett., 2011, 2, 6, 633-641.
67.
Flexible H2O2 in Water: Electronic Structure from Photoelectron Spectroscopy and Ab Initio Calculations.
J. Phys. Chem. A, 2011, 115, 23, 6239-6249.
68.
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
69.
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.
70.
The influence of concentration on the molecular surface structure of simple and mixed aqueous electrolytes.
Phys. Chem. Chem. Phys., 2010, 12, 10693-10700.
71.
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.
72.
Binding energies, lifetimes and implications of bulk and interface solvated electrons in water.
Nature Chem., 2, 274–279 (2010).
73.
Photoelectron spectroscopy of liquid water and aqueous solution: Electron effective attenuation lengths and emission-angle anisotropy.
J. Electron. Spectrosc., 2010, 177, 60-70.
2009
74.
Reply to comments on Frontiers Article 'Behavior of hydroxide at the water/vapor interface'.
Chem. Phys. Lett., 2009, 481, 19-21.
75.
Behavior of hydroxide at the water/vapor interface (Frontier).
Chem. Phys. Lett., 2009, 474, 241-247.
76.
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.
77.
Large variations in the propensity of aqueous oxychlorine anions for the solution/vapor interface.
J. Chem. Phys., 131, 124706 (2009).
78.
Liquid microjet for photoelectron spectroscopy.
Nucl. Instrum. Meth. A, 2009, 601, 139-150.
79.
Spatial Distribution of Nitrate and Nitrite Anions at the Liquid/Vapor Interface of Aqueous Solutions.
J. Am. Chem. Soc., 2009, 131, 24, 8354-8355.
80.
Ionization Energies of Aqueous Nucleic Acids: Photoelectron Spectroscopy of Pyrimidine Nucleosides and ab Initio Calculations.
J. Am. Chem. Soc., 2009, 131, 18., 6460-6467.
81.
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
82.
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.
83.
Interaction between liquid water and hydroxide revealed by core-hole de-excitation.
Nature 455, 89–91 (2008).
84.
Pseudoequivalent nitrogen atoms in aqueous imidazole distinguished by chemical shifts in photoelectron spectroscopy.
J. Am. Chem. Soc., 2008, 130, 26, 8150-8151.
85.
Ionization of aqueous cations: Photoelectron spectroscopy and ab initio calculations of protonated imidazole.
J. Phys. Chem. B, 2008, 112, 25, 7355-7358.
86.
Ionization of imidazole in the gas phase, microhydrated environments, and in aqueous solution.
J. Phys. Chem. A, 2008, 112, 16, 3499-3505.
87.
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.
88.
Ions at aqueous interfaces: From water surface to hydrated proteins.
Annu. Phys. Chem. Rev., 2008, 59, 343-366.
2007
89.
Hydrogen bonding in liquid water probed by resonant Auger-electron spectroscopy.
J. Chem. Phys., 127, 094501 (2007).
90.
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.
91.
Hydrogen bonds in liquid water studied by photoelectron spectroscopy.
J. Chem. Phys., 126, 124504 (2007).
2006
92.
Photoemission from liquid aqueous solutions.
Chem. Rev., 2006, 106, 4, 1176-1211.
93.
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
94.
Effect of bromide on the interfacial structure of aqueous tetrabutylammonium iodide: Photoelectron spectroscopy and molecular dynamics simulations.
Chem. Phys. Lett., 2005, 410, 222-227.
95.
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
96.
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.
97.
Photoemission from aqueous alkali-metal-iodide salt solutions using EUV synchrotron radiation.
J. Phys. Chem. B, 2004, 108, 15, 4729-4736.
98.
Full valence band photoemission from liquid water using EUV synchrotron radiation.
J. Phys. Chem. A, 2004, 108, 14, 2625-2632.