@article{VazdaCruzEckertIannuzzietal.2019,
  author    = {Vaz da Cruz, Vinicius and Eckert, Sebastian and Iannuzzi, Marcella and Ertan, Emelie and Pietzsch, Annette and Couto, Rafael C. and Niskanen, Johannes and Fondell, Mattis and Dantz, Marcus and Schmitt, Thorsten and Lu, Xingye and McNally, Daniel and Jay, Raphael Martin and Kimberg, Victor and F{\"o}hlisch, Alexander and Odelius, Michael},
  title     = {Probing hydrogen bond strength in liquid water by resonant inelastic X-ray scattering},
  series = {Nature Communications},
  volume    = {10},
  journal   = {Nature Communications},
  publisher = {Nature Publ. Group},
  address   = {London},
  issn      = {2041-1723},
  doi       = {10.1038/s41467-019-08979-4},
  pages     = {9},
  year      = {2019},
  abstract  = {Local probes of the electronic ground state are essential for understanding hydrogen bonding in aqueous environments. When tuned to the dissociative core-excited state at the O1s pre-edge of water, resonant inelastic X-ray scattering back to the electronic ground state exhibits a long vibrational progression due to ultrafast nuclear dynamics. We show how the coherent evolution of the OH bonds around the core-excited oxygen provides access to high vibrational levels in liquid water. The OH bonds stretch into the long-range part of the potential energy curve, which makes the X-ray probe more sensitive than infra-red spectroscopy to the local environment. We exploit this property to effectively probe hydrogen bond strength via the distribution of intramolecular OH potentials derived from measurements. In contrast, the dynamical splitting in the spectral feature of the lowest valence-excited state arises from the short-range part of the OH potential curve and is rather insensitive to hydrogen bonding.},
  language  = {en}
}
@article{EckertNiskanenJayetal.2017,
  author    = {Eckert, Sebastian and Niskanen, Johannes and Jay, Raphael Martin and Miedema, Piter S. and Fondell, Mattis and Kennedy, Brian and Quevedo, Wilson and Iannuzzi, Marcella and F{\"o}hlisch, Alexander},
  title     = {Valence orbitals and local bond dynamics around N atoms of histidine under X-ray irradiation},
  series = {Physical chemistry, chemical physics : a journal of European Chemical Societies},
  volume    = {19},
  journal   = {Physical chemistry, chemical physics : a journal of European Chemical Societies},
  publisher = {Royal Society of Chemistry},
  address   = {Cambridge},
  issn      = {1463-9076},
  doi       = {10.1039/c7cp05713j},
  pages     = {32091 -- 32098},
  year      = {2017},
  abstract  = {The valence orbitals of aqueous histidine under basic, neutral and acidic conditions and their X-ray induced transformations have been monitored through N 1s resonant inelastic X-ray scattering. Using density functional ab initio molecular dynamics simulations in the core-hole state within the Z + 1 approximation, core-excitation-induced molecular transformations are quantified. Spectroscopic evidence for a highly directional X-ray-induced local N-H dissociation within the scattering duration is presented for acidic histidine. Our report demonstrates a protonation-state and chemical-environment dependent propensity for a molecular dissociation, which is induced by the absorption of high energy photons. This case study indicates that structural deformations in biomolecules under exposure to ionizing radiation, yielding possible alteration or loss of function, is highly dependent on the physiological state of the molecule upon irradiation.},
  language  = {en}
}
@article{PremontSchwarzSchreckIannuzzietal.2015,
  author    = {Premont-Schwarz, Mirabelle and Schreck, Simon and Iannuzzi, Marcella and Nibbering, Erik T. J. and Odelius, Michael and Wernet, Philippe},
  title     = {Correlating Infrared and X-ray Absorption Energies for Molecular-Level Insight into Hydrogen Bond Making and Breaking in Solution},
  series = {The journal of physical chemistry : B, Condensed matter, materials, surfaces, interfaces \& biophysical chemistry},
  volume    = {119},
  journal   = {The journal of physical chemistry : B, Condensed matter, materials, surfaces, interfaces \& biophysical chemistry},
  number    = {25},
  publisher = {American Chemical Society},
  address   = {Washington},
  issn      = {1520-6106},
  doi       = {10.1021/acs.jpcb.5b02954},
  pages     = {8115 -- 8124},
  year      = {2015},
  abstract  = {While ubiquitous, the making and breaking of hydrogen bonds in solution is notoriously difficult to study due to the associated complex changes of nuclear and electronic structures. With the aim to reduce the according uncertainty in correlating experimental observables and hydrogen-bond configurations, we combine the information from proximate methods to study the N-H center dot center dot center dot O hydrogen bond in solution. We investigate hydrogen-bonding of the N-H group of N-methylaniline with oxygen from liquid DMSO and acetone with infrared spectra in the N-H stretching region and X-ray absorption spectra at the N K-edge. We experimentally observe blue shifts of the infrared stretching band and an X-ray absorption pre-edge peak when going from DMSO to acetone. With ab initio molecular dynamics simulations and calculated spectra, we qualitatively reproduce the experimental observables but we do not reach quantitative agreement with experiment. The infrared spectra support the notion of weakening the N-H center dot center dot center dot O hydrogen bond from DMSO to acetone. However, we fail to theoretically reproduce the measured shift of the X-ray absorption pre-edge peak. We discuss possible shortcomings of the simulation models and spectrum calculations. Common features and distinct differences with the O-H center dot center dot center dot O hydrogen bond are highlighted, and the implications for monitoring hydrogen-bond breaking in solution are discussed.},
  language  = {en}
}