Photoemission from liquid aqueous solutions
B Winter, M Faubel - Chemical reviews, 2006 - ACS Publications
The structure of liquid water, its role in the solvation of ionic and neutral species, and its
effects on chemical reactions have been the focus of research for over a century, 1-12 and …
effects on chemical reactions have been the focus of research for over a century, 1-12 and …
Water models for biomolecular simulations
Modern simulation and modeling approaches to investigation of biomolecular structure and
function rely heavily on a variety of methods—water models—to approximate the influence …
function rely heavily on a variety of methods—water models—to approximate the influence …
Quickstep: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach
We present the Gaussian and plane waves (GPW) method and its implementation in
Quickstep which is part of the freely available program package CP2K. The GPW method …
Quickstep which is part of the freely available program package CP2K. The GPW method …
Development of an improved four-site water model for biomolecular simulations: TIP4P-Ew
A re-parameterization of the standard TIP4P water model for use with Ewald techniques is
introduced, providing an overall global improvement in water properties relative to several …
introduced, providing an overall global improvement in water properties relative to several …
Simulating water with rigid non-polarizable models: a general perspective
Over the last forty years many computer simulations of water have been performed using
rigid non-polarizable models. Since these models describe water interactions in an …
rigid non-polarizable models. Since these models describe water interactions in an …
Benchmark oxygen-oxygen pair-distribution function of ambient water from x-ray diffraction measurements with a wide Q-range
Four recent x-ray diffraction measurements of ambient liquid water are reviewed here. Each
of these measurements represents a significant development of the x-ray diffraction …
of these measurements represents a significant development of the x-ray diffraction …
The influence of temperature and density functional models in ab initio molecular dynamics simulation of liquid water
Liquid water is perhaps the most popular system in computational chemistry in terms of the
effort spent on modeling its properties. Numerous force fields have been designed ranging …
effort spent on modeling its properties. Numerous force fields have been designed ranging …
Nuclear quantum effects in water
A path-integral Car-Parrinello molecular dynamics simulation of liquid water and ice is
performed. It is found that the inclusion of nuclear quantum effects systematically improves …
performed. It is found that the inclusion of nuclear quantum effects systematically improves …
Perspective on the structure of liquid water
We present a picture that combines discussions regarding the thermodynamic anomalies in
ambient and supercooled water with recent interpretations of X-ray spectroscopy and …
ambient and supercooled water with recent interpretations of X-ray spectroscopy and …
Full valence band photoemission from liquid water using EUV synchrotron radiation
The valence band photoelectron spectra of liquid water (H2O and D2O) are studied in the
photon energy range from h ν= 60 to 120 eV. The experiments use a 6 μm diameter liquid-jet …
photon energy range from h ν= 60 to 120 eV. The experiments use a 6 μm diameter liquid-jet …