Computational Chemistry

The Computational Chemistry GRC has been held biennially since 1986, with chairs alternating between industry and academia.

Computational Chemistry has traditionally spanned many separate fields, two of which are quantum chemistry and classical molecular modelling and simulation. These two worlds are now becoming increasingly coupled and it is one of the aims of the 2012 conference to highlight challenges at the boundaries where these come together. Topics will range from ab initio quantum chemistry and density functional theory for large complex systems to combined quantum/classical techniques to large scale simulations of biomolecules and polymers. There will be a focus on industrial applications as well as applications in astrochemistry. There will be an emphasis on methodological developments in areas such as polarizable force fields. The 2012 conference will adhere to the traditional GRC format: talks and posters will focus on new, unpublished work; extensive time will be set aside for discussion; and poster sessions will allow participants to show and discuss their work. It will bring together leading scientists from industry, academia and government to debate the latest advances in the field and to outline the challenges to come.

+ show speakers and program
Reactions in the Condensed Phase
(Ken Houk / Walter Thiel)
Condensed Phase Quantum Chemistry I
(Christian Ochsenfeld / Roland Lindh / Benadette Mennucci)
Condensed Phase Quantum Chemistry II
(Emily Carter / Thomas Miller)
Water Structure and Dynamics
(Ken Jordan / Sotiris Xantheas / Giulia Galli / Teresa Head-Gordon)
Force Field Developments I
(Christopher Bayly / Alex MacKerell / Will Noid)
Force Field Developments II
(Pengyu Ren / Adri van Duin)
Astrochemistry
(Timothy Lee / Lou Allamandola / Daniel Crawford / Helen Fraser)
Biomolecular Simulations
(Adrian Mulholland / Adrian Roitberg / Darrin York / Riccardo Baron)
Industrial Applications
(William Swope)

22 Jul - 27 Jul 2012
West Dover
United States of America
meeting website