Computational Chemical Physics Group

Exploring Nature With Computer Simulations

August 20, 2016
by Danilo Roccatano
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Molecular Properties of Astaxanthin in Water/Ethanol Solutions from Computer Simulations

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 applications in nanotechnology. Because of its importance, there … Continue reading

April 5, 2016
by Danilo Roccatano
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Strings-to-Rings Transition and Anti-parallel Dipole Alignment in Two-Dimensional Methanols

Ronen Zangi and Danilo Roccatano Nano Lett. 2016, DOI: 10.1021/acs.nanolett.6b00460 Structural order emerging in the liquid state necessitates a critical degree of anisotropy of the molecules. For example, liquid crystals and Langmuir monolayers require rod/disc-shaped and long chain amphiphilic molecules, respectively, … Continue reading

February 3, 2016
by Danilo Roccatano
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Invited Seminar at Norwich

On 3rd February 2016, Danilo Roccatano visited the School of Computing Science of the University of East Anglia in Norwich hosted by Dr Steven Hayward. He gave the invited seminar: Study of Interaction Mechanisms of Block Copolymers with Biological Interfaces … Continue reading