Towards Next-Generation Challenges in Computational Chemistry: From Quantum Chemistry and Molecular Simulation to Data Discovery and Quantum Computing

Computational chemistry has become an essential approach in nearly every area of molecular science, including catalysis, biophysics, environmental science, and spectroscopy. Calculations can provide significant insight at the atomic-level into mechanisms, dynamics, and processes, and can provide accurate predictions of molecular properties. The development of new methods and algorithms, combined with technological advances are driving the field forward, providing pathways towards addressing new chemical challenges, enabling computational approaches to be used increasingly more proactively, such as towards the design of new molecules and reactions.

The complexity of the challenges that computational chemistry methodologies are able to address is growing rapidly. Simulations are becoming increasingly accurate, while being able to access experimentally relevant timescales for large systems. Electronic structure methods are being used in new areas. Yet, there are many new, exciting challenges that computational chemists need to address that are critical to the future of the field such as maximizing how new computational architectures will impact the field, contributing to the development of these architectures, and utilizing data-driven and machine learning approaches towards scientific discovery. As well, addressing strongly correlated systems, predicting free energies and protein-ligand binding energies in biomolecules, and addressing chemistry at the interface are important areas that are, in many ways, remain as some of the holy grails of computational chemistry, needing further developments.

The theme of the 2018 Computational Chemistry GRC is "Towards Next Generation Challenges". The aim of this meeting is to spark discussion and ideas towards the future of our field. The talks will focus on method development and state-of-the-art applications across computational molecular science, and will include discussion about newer and forthcoming technologies. The 2018 conference will be held July 22-27 at Mount Snow in West Dover, Vermont. 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.

A Gordon Research Seminar (GRS) for students and postdoctoral fellows will be held 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. The meeting will model 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.