Computational Nanoscience (MC9)

Convener: 

Nick Besley, University of Nottingham, UK

Programme:

Thursday 6 August (morning and afternoon)

Friday 7 August (morning)

Keynote Speakers

Quantum algorithms for functionalized nanostructures
James R. Chelikowsky, University of Texas, Austin, USA

New materials for energy conversion: insights from calculations and implications for experiments
Jeffrey C. Grossman, University of California, Berkeley, USA

Nanoparticles, DNA, sensing and theory
George C. Schatz, Northwestern University, USA

Speakers

Electronic coupling matrix elements from charge constrained DFT calculations
Jochen Blumberger, University of Cambridge, UK

Designing patchy particles to self assemble
Jonathan P.K. Doye, University of Oxford, UK

Interface-stabilized phases of metal-on-oxide nanodots
Alessandro Fortunelli, University of Pisa, Italy

Nanoconfined fluids undergoing steady and unsteady flow: Application to nanopumping devices and carbon nanotubes
Jesper S. Hansen, Swinburne University of Technology, Australia

CNT @ Imogolite: A coaxial nanocable
Agnieszka Kuc, Jacobs University, Germany

Semi-empirical van der Waals corrections to the density functional description of solids and molecular structures
Timothy C. Lillestolen, University of Nottingham, UK

Hydrogen in metal cluster cages: weak bonding and reactions in confined spaces
Fedor Y. Naumkin, University of Ontario Institute of Technology, Canada

Simulating the self assembly of DNA nanostructures
Thomas E. Ouldridge, University of Oxford, UK

Crystal structures from nothing - new materials from random numbers
Christopher J. Pickard, University of St Andrew's, UK

Modelling charge transport in soft materials
Alessandro Troisi, University of Warwick, UK

Energy landscapes: From clusters to biomolecules
David J. Wales, University of Cambridge, UK

The growth and structure inorganic nanotubes
Mark Wilson, University of Oxford, UK

Symposium Information

Nanotechnology has become one of the most important branches of modern science. In recent years, there has been a huge growth in the number of research groups working in this field. This growth has been fuelled by the commercial applications of this work. Research in nanotechnology is broad and interdisciplinary, encompasses a broad spectrum of work, from the fundamental chemical and physical properties of nanoscale materials to the design and construction of molecular wires and electronic devices. The development of computational nanoscience is crucial to the future development of this work. 

This symposium will bring together leading experts in the field to discuss current state of the field and highlight future challenges. The target audience will not be solely theoreticians. The symposium will be to provide a forum in which researchers whose interests are primarily experimental can learn what computational nanoscience can achieve and how it may be applied in their own work.