In collaboration with Yanier Crespo, we have looked at the IR spectrum of hydroxide ion clusters using ab initio molecular dynamics. We show that the IR spectrum from the experiments likely originates from different structural motifs of the hydroxide ion with varying numbers of hydrogen bonds being donated and accepted.
Check out the paper here.
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In collaboration with Bobo Shi, Yun-Kyung Shin and Sherwin Singer, we present a force field that now allows for simulation of biomolecules near amorphous silica. In this paper the complex binding properties and interactions of DNA with the amorphous silica-liquid water interface.
For more details read here.
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School in Computational Physics
The Abdus Salam International Centre for Theoretical Physics (ICTP), Trieste, Italy is organizing a School in Computational Condensed Matter Physics: From Atomistic Simulations to Universal Model Hamiltonians, to be held at ICTP, Trieste, Italy, from 7 to 25 September 2015.
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Water Conference
Liquid water is ubiquitous in the environment, biology and engineered systems. Despite more than one hundred years of study, and particularly remarkable experimental and theoretical progress over the last several decades, many important aqueous phenomena remain poorly understood. This international workshop will bring together experts working on both liquid water and its interaction with bio-molecular solutes and extended interfaces.
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