Theory and Simulation Across Scales in Molecular Science

Computation is increasingly central to all aspects of molecular science. Computational methods are demonstrating their growing impact in areas as diverse as catalysis, biophysics, surface science, spectroscopy and environmental science. Calculations offer the potential of uniquely detailed, atomic-level insight into mechanisms, dynamics and processes, and accurate predictions of molecular properties. Methodological and algorithmic developments, combined with computational advances (e.g. new architectures), are extending the scope and range of calculations. Highly accurate methods, and extensive simulations, promise quantitative comparison with experiments across chemistry, biochemistry and materials science. Theoretical developments are bringing electronic structure calculations into new regimes. Simulations can now access experimentally relevant timescales for large systems, leading to a fertile interplay of experiment and theory and offering unprecedented opportunities for validating and developing models. Multiscale methods (recognized in the 2013 Nobel Prize in Chemistry) are another key focus for development, combining different levels of theory to increase accuracy or access longer timescales and larger lengthscales.

The theme of the 2016 Computational Chemistry GRC is "Theory and Simulation Across Scales in Molecular Science". We aim for this conference to be the leading forum for this expanding field in 2016. It will focus on method development and state-of-the-art applications across computational molecular science. The 2016 conference will be held July 24-29 in Girona, Spain, the first time this prestigious Conference has been held in Europe since 2010. The schedule of outstanding speakers covers a wide range of computational disciplines. We will encourage cross-fertilization between areas. Open discussion sets the GRC apart from other conferences. The guiding principle of these meetings is to encourage discussion of ideas and new unpublished results by bringing together internationally leading scientists from academia, industry, and government.

We will also be hosting a research seminar for students prior to the conference to enable young researchers to share in the GRC experience. Participation of both senior and junior researchers is central to the Conference. We will continue the GRC tradition of an open and encouraging atmosphere for junior attendees and other conference newcomers, with the presentation of cutting-edge work at the forefront of the field, in an open and stimulating environment.