Nuclear quantum effects in water and aqueous systems: Experiment, theory, and current challenges
Nuclear quantum effects influence the structure and dynamics of hydrogen-bonded systems,
such as water, which impacts their observed properties with widely varying magnitudes. This …
such as water, which impacts their observed properties with widely varying magnitudes. This …
Biomolecular electrostatics and solvation: a computational perspective
An understanding of molecular interactions is essential for insight into biological systems at
the molecular scale. Among the various components of molecular interactions, electrostatics …
the molecular scale. Among the various components of molecular interactions, electrostatics …
The radial distribution functions of water and ice from 220 to 673 K and at pressures up to 400 MPa
AK Soper - Chemical Physics, 2000 - Elsevier
Neutron diffraction data for water and ice in the form of OO, OH and HH partial structure
factors now exist over a temperature range 220–673 K, and at pressures up to∼ 400 MPa …
factors now exist over a temperature range 220–673 K, and at pressures up to∼ 400 MPa …
A reappraisal of what we have learnt during three decades of computer simulations on water
B Guillot - Journal of molecular liquids, 2002 - Elsevier
Due to its ubiquity in our environment (near or far remote) water is the most investigated
liquid of the literature. Since the advent of molecular simulations in the sixties the key point …
liquid of the literature. Since the advent of molecular simulations in the sixties the key point …
Quantum differences between heavy and light water
The structures of heavy and light water at ambient conditions are investigated with the
combined techniques of x-ray diffraction, neutron diffraction, and computer simulation. It is …
combined techniques of x-ray diffraction, neutron diffraction, and computer simulation. It is …
Lattice constants and thermal expansion of H2O and D2O ice Ih between 10 and 265 K
K Röttger, A Endriss, J Ihringer, S Doyle… - … Section B: Structural …, 1994 - journals.iucr.org
The lattice constants of powdered H20 and D20 ice Ih were measured in the temperature
range 10-265 K with synchrotron radiation to a precision of typically 0.003% in a and …
range 10-265 K with synchrotron radiation to a precision of typically 0.003% in a and …
Amorphous silica studied by high energy X-ray diffraction
HF Poulsen, J Neuefeind, HB Neumann… - Journal of non …, 1995 - Elsevier
The use of hard X-rays (60–300 keV) for diffraction studies of disordered materials has
several advantages: higher resolution in direct space, smaller correction terms, removal of …
several advantages: higher resolution in direct space, smaller correction terms, removal of …
X-ray absorption spectroscopy and X-ray Raman scattering of water and ice; an experimental view
Here we present a review of X-ray absorption spectroscopy and X-ray Raman scattering with
the perspective to understand the spectra of water including changes with temperature …
the perspective to understand the spectra of water including changes with temperature …
[PDF][PDF] Illustrated formalisms for total scattering data: a guide for new practitioners
The total scattering method is the simultaneous study of both the real-and reciprocal-space
representations of diffraction data. While conventional Bragg-scattering analysis (employing …
representations of diffraction data. While conventional Bragg-scattering analysis (employing …
A review of high‐energy X‐ray diffraction from glasses and liquids
CJ Benmore - International Scholarly Research Notices, 2012 - Wiley Online Library
This paper summarizes the scientific trends associated with the rapid development of the
technique of high‐energy X‐ray diffraction over the past decade pertaining to the field of …
technique of high‐energy X‐ray diffraction over the past decade pertaining to the field of …