Computational Materials Chemistry

De-en Jiang — de-en.jiang@vanderbilt.edu

Graeme Henkelman — henkelman@cm.utexas.edu

Mira Todorova — todorova@mpie.de

Richard Hennig — rhennig@ufl.edu

Solving our society's issues in energy, water, environment, and health necessitates discovery of new materials and chemistry. Establishing structure-property relationships is key to realizing materials' functions for renewable energy, clean water and environment, and biomedical applications. Advances in theoretical understanding, algorithms, computational power, big data, artificial intelligence and machine learning are propelling computational tools to an increasing role in materials design, discovery, development, and optimization. One important goal is to achieve predictive modeling of materials synthesis, property, function, evolution, and lifecycle.

This workshop aims to bring together computational scientists working on focused topics of materials chemistry to exchange ideas and to stimulate discussion. The 2025 workshop will concentrate on accelerated transition-state search and reaction mechanism discovery. Topics include, but not limited to, new methods to locate transition states, efficient exploration of potential energy surface, automated workflow, catalysis and reaction networks, and solid-state reactions and transitions. This workshop will provide a unique opportunity for the participants to broaden their view and deepen their understanding of important issues, challenges, and recent progress toward predictive modeling of chemistry of materials.

We wish to ensure an intimate workshop setting, with no more than 20 to 25 participants. If you are interested in attending but have not received an invitation, please contact the workshop organizer before registering.

Sessions typically run mornings and late afternoons, leaving mid-day free for informal collaboration.

Travel to Telluride can be expensive; please assess your own potential travel costs before registering.

Please book your travel plans! The Montrose Regional Airport (MTJ) is the most reliable and convenient airport for Telluride.

Telluride Science can provide lodging starting as low as $215/night during off-peak weeks and as low as $250/night during peak-season at the Mountainside Inn. These affordable lodging options are limited and available first-come, first-serve. To encourage participants to secure affordable lodging, we offer a $100 discount on lodging provided through Telluride Science that is secured before the Early Bird deadline. Additionally, we work with many lodging providers in Telluride and Mountain Village to offer discounts between 10-15% off your total lodging balance. Additional information provided with registration.

If you have more questions about lodging, reach out to Sara at sara@telluridescience.org.

Registrations may be refunded less a $25 cancellation fee. If cancelled before the lodging cancellation deadline, lodging payments are refundable less a $100 cancellation fee. It is each participant's responsibility to confirm and understand their own lodging cancellation deadline. Travel insurance is highly recommended.