The structural origin of anomalous properties of liquid water

A Nilsson, LGM Pettersson - Nature communications, 2015 - nature.com
Water is unique in its number of unusual, often called anomalous, properties. When hot it is
a normal simple liquid; however, close to ambient temperatures properties, such as the …

Water: A tale of two liquids

P Gallo, K Amann-Winkel, CA Angell… - Chemical …, 2016 - ACS Publications
Water is the most abundant liquid on earth and also the substance with the largest number
of anomalies in its properties. It is a prerequisite for life and as such a most important subject …

Dynamics of resonant x-ray and Auger scattering

F Gel'mukhanov, M Odelius, SP Polyutov… - Reviews of Modern …, 2021 - APS
An overview of both experimental and theoretical results in the field of resonant scattering of
tunable soft and hard x-ray radiation is presented, with a main focus on the closely related …

Perspective on the structure of liquid water

A Nilsson, LGM Pettersson - Chemical Physics, 2011 - Elsevier
We present a picture that combines discussions regarding the thermodynamic anomalies in
ambient and supercooled water with recent interpretations of X-ray spectroscopy and …

X-ray and electron spectroscopy of water

T Fransson, Y Harada, N Kosugi, NA Besley… - Chemical …, 2016 - ACS Publications
Here we present an overview of recent developments of X-ray and electron spectroscopy to
probe water at different temperatures. Photon-induced ionization followed by detection of …

Soft x-ray absorption spectroscopy of liquids and solutions

JW Smith, RJ Saykally - Chemical reviews, 2017 - ACS Publications
X-ray absorption spectroscopy (XAS) is an electronic absorption technique for which the
initial state is a deeply buried core level. The photon energies corresponding to such …

Machine-learning X-ray absorption spectra to quantitative accuracy

MR Carbone, M Topsakal, D Lu, S Yoo - Physical review letters, 2020 - APS
Simulations of excited state properties, such as spectral functions, are often computationally
expensive and therefore not suitable for high-throughput modeling. As a proof of principle …

Adaptively compressed exchange operator

L Lin - Journal of chemical theory and computation, 2016 - ACS Publications
The Fock exchange operator plays a central role in modern quantum chemistry. The large
computational cost associated with the Fock exchange operator hinders Hartree–Fock …

Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water

TD Kühne, RZ Khaliullin - Nature communications, 2013 - nature.com
Abstract Interpretation of the X-ray spectra of water as evidence for its asymmetric structure
has challenged the conventional symmetric nearly tetrahedral model and initiated an …

Unusual water hydrogen bond network around hydrogenated nanodiamonds

T Petit, L Puskar, T Dolenko, S Choudhury… - The Journal of …, 2017 - ACS Publications
Nanodiamonds exhibit exceptional colloidal properties in aqueous media that lead to a wide
range of applications in nanomedicine and other fields. Nevertheless, the role of surface …