Journals
A paper has been accepted and published regarding the effect that nanoparticles have on the morphology of a diblock copolymer system. The paper appears in the journal Advanced Theory and Simulations 2018 […]
A new paper published in Nature Chemistry where molecular nanowires up to one micrometer long were grown on insulating materials using a novel radical polymerisation process. This addresses one of the key […]
New paper in PRB looking at effects of electric fields on defect migration in oxides. One place this is important is the gate oxides of transistors, especially modern devices with small dimensions. […]
New paper published in the Journal of Chemical Physics. It looks at an old problem of accurately calculating energies of charged species in an infinite (periodically repeating) crystal. The 1/r dependence of […]
“First-Principles Modeling of Polaron Formation in TiO2 Polymorphs” was just published in the Journal of Chemical Theory and Computation. A very fruitful collaboration with Keith McKenna’s group at the University of York.
Originally posted on Theory of Complex Matter:
? In thermodynamics, quantities such as energy, volume, quantity of matter and the infamous entropy are so-called extensive quantities: if the system size is doubled their…
In 1948 Hendrik Casimir calculated that two metallic plates in a vacuum (absence of particle of any kind…except for the plates themselves that is) would be subject to an attractive force owing […]
Increasing the Templating Effect on a Bulk Insulator Surface: From a Kinetically Trapped to a Thermodynamically More Stable Structure Chiara Paris, Andrea Floris, Simon Aeschlimann, Markus Kittelmann,Felix Kling, Ralf Bechstein, Angelika Kühnle, […]
Khadga Jung Karki, Susruta Samanta, and Danilo Roccatano* J. Phys. Chem. B, August 2016 DOI: 10.1021/acs.jpcb.6b06055 Astaxanthin (AXT) is a reference model of xanthophyll carotenoids, which is used in medicine and food industry, and has potential…
Ronen Zangi and Danilo Roccatano Nano Lett. 2016, DOI: 10.1021/acs.nanolett.6b00460 Abstract Structural order emerging in the liquid state necessitates a critical degree of anisotropy of the molecules. For example, liquid crystals and Langmuir…
Centre for Computational Physics 