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- University College LondonGB112 papers
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- École Polytechnique Fédérale de LausanneCH13 papers
- University of OxfordGB12 papers
- Institut Laue-LangevinFR11 papers
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7 papers · 1 filter
Coupled cluster benchmarks of water monomers and dimers extracted from DFT liquid water: the importance of monomer deformations
Biswajit Santra, Angelos Michaelides, Matthias Scheffler
To understand the performance of popular density-functional theory (DFT) exchange-correlation (xc) functionals in simulations of liquid water, water monomers and dimers were extrac…
Zero-point entropy of the spinel spin glasses CuGa_2O_4 and CuAl_2O_4
L A Fenner, A S Wills, S T Bramwell +2
The zero-point entropy of a spin glass is a difficult property to experimentally determine and interpret. Spin glass theory provides various predictions, including unphysical ones,…
Inelastic neutron scattering studies of the quantum frustrated magnet clinoatacamite, -Cu2(OD)3Cl, a proposed valence bond solid (VBS)
A. S. Wills, T. G. Perring, S. Raymond +3
The frustrated magnet clinoatacamite, -Cu(OH)Cl, is attracting a lot of interest after suggestions that at low temperature it forms an exotic quantum state termed a Vale…
Magnetic and electrical properties of dhcp NpPd3 and U(1-x)Np(x)Pd3
H. C. Walker, K. A. McEwen, P. Boulet +4
We have made an extensive study of the magnetic and electrical properties of double-hexagonal closepacked NpPd3 and a range of U(1-x)Np(x)Pd3 compounds with x=0.01, 0.02, 0.05, and…
Experimental and theoretical study of oxygen adsorption structures on Ag(111)
Joachim Schnadt, Jan Knudsen, Xiao Liang Hu +7
The oxidized Ag(111) surface has been studied by a combination of experimental and theoretical methods, scanning tunneling microscopy (STM), x-ray photoelectron spectroscopy (XPS),…
Temperature of the inner-core boundary of the Earth: Melting of iron at high pressure from first-principles coexistence simulations
Dario Alfè
The Earth's core consists of a solid ball with a radius of 1221 Km, surrounded by a liquid shell which extends up to 3480 Km from the centre of the planet, roughly half way towards…