124 citations · 563 across the 8 of their papers we have counts for
8 papers
Towards Reflectivity profile inversion through Artificial Neural Networks
Juan Manuel Carmona-Loaiza, Zamaan Raza
The goal of Specular Neutron and X-ray Reflectometry is to infer materials Scattering Length Density (SLD) profiles from experimental reflectivity curves. This paper focuses on inv…
Large scale and linear scaling DFT with the CONQUEST code
Ayako Nakata, Jack Baker, Shereif Mujahed +8
We survey the underlying theory behind the large-scale and linear scaling DFT code, Conquest, which shows excellent parallel scaling and can be applied to thousands of atoms with e…
Highly accurate local basis sets for large-scale DFT calculations in CONQUEST
David R. Bowler, Jack S. Baker, Jack T. L. Poulton +5
Given the widespread use of density functional theory (DFT), there is an increasing need for the ability to model large systems (beyond 1,000 atoms). We present a brief overview of…
Anharmonicity changes the solid solubility of an alloy at high temperatures
Nina Shulumba, Olle Hellman, Zamaan Raza +5
We have developed a method to accurately and efficiently determine the vibrational free energy as a function of temperature and volume for substitutional alloys from first principl…
The Microscopic Features of Heterogeneous Ice Nucleation May Affect the Macroscopic Morphology of Atmospheric Ice Crystals
Stephen J. Cox, Zamaan Raza, Shawn M. Kathmann +2
It is surprisingly difficult to freeze water. Almost all ice that forms under "mild" conditions (temperatures > -40 degrees Celsius) requires the presence of a nucleating agent - a…
High Energy Density Mixed Polymeric Phase From Carbon Monoxide and Nitrogen
Zamaan Raza, Chris J. Pickard, Carlos Pinilla +1
Carbon monoxide and nitrogen are among the potentially interesting high-energy density materials. However, in spite of the physical similarities of the molecules, they behave very…
Glycolaldehyde Formation via the Dimerisation of the Formyl Radical
Paul M. Woods, Ben Slater, Zamaan Raza +3
Glycolaldehyde, the simplest monosaccharide sugar, has recently been detected in low- and high-mass star-forming cores. Following on from our previous investigation into glycolalde…
On the formation of glycolaldehyde in dense molecular cores
Paul M. Woods, George Kelly, Serena Viti +5
Glycolaldehyde is a simple monosaccharide sugar linked to prebiotic chemistry. Recently it was detected in a molecular core in the star-forming region G31.41+0.31 at a reasonably h…