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- University College LondonGB138 papers
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25 papers · 1 filter
Rapid water diffusion at cryogenic temperatures through an inchworm-like mechanism
Wei Fang, Kastur M. Meyer auf der Heide, Christopher Zaum +2
Water diffusion across the surfaces of materials is of importance to disparate processes such as water purification, ice formation, and more. Despite reports of rapid water diffusi…
Predicting Core Electron Binding Energies in Elements of the First Transition Series Using the -Self-Consistent-Field Method
Juhan Matthias Kahk, Johannes Lischner
The -Self-Consistent-Field (SCF) method has been established as an accurate and computationally efficient approach for calculating absolute core electron binding energies for…
Multiple Pathways in NaCl Homogeneous Crystal Nucleation
Aaron R. Finney, Matteo Salvalaglio
NaCl crystal nucleation from metastable solutions has long been considered to occur according to a single-step mechanism. Recent experimental observations suggest that NaCl crystal…
Accelerating Cathode Material Discovery through Ab Initio Random Structure Searching
Bonan Zhu, Ziheng Lu, Chris J. Pickard +1
The choice of cathode material in Li-ion batteries (LIBs) underpins their overall performance. Discovering new cathode materials is a slow process, and all major commercial cathode…
Structural origins of the infamous "Low Temperature Orthorhombic" to "Low Temperature Tetragonal" phase transition in high-Tc cuprates
Jeremiah P. Tidey, Christopher Keegan, Nicholas C. Bristowe +6
We undertake a detailed high-resolution diffraction study of a novel plain band insulator, LaMgO, which may be viewed as a structural surrogate system of the undoped end-me…
Lone pair driven anisotropy in antimony chalcogenide semiconductors
Xinwei Wang, Zhenzhu Li, Seán R. Kavanagh +2
Antimony sulfide (Sb2S3) and selenide (Sb2Se3) have emerged as promising earth-abundant alternatives among thin-film photovoltaic compounds. A distinguishing feature of these mater…