Theory and Computation

Theory and Computation

Theory and Computation are crucial parts of modern chemical research since they drive and stimulate investigations by proposing testable hypotheses, as well as providing explanations for chemical observations in terms of fundamental principles.

The Department of Chemistry at Rice University is home to a very strong and diverse group of theoretical and computational scientists, working on different aspects of chemical investigations. Part of the theoretical activities focus on the development of novel methods for electronic structure calculations, especially for the most challenging systems with strong correlation, and on applications of quantum mechanical calculations for predicting properties of molecules and materials with importance for energy and for the environment. Other activities aim at the elucidation of the fundamental molecular-level origins of chemical behavior in condensed phases, such as the impact of solvent on the self-assembly of natural and synthetic molecular systems.

The presence of the Center for Theoretical Biological Physics (CTBP) makes Rice a premier location for theoretical studies focused on the understanding of processes in living systems. Several groups in Chemistry work on the development and application of novel theoretical and computational methods to tackle various complex biological systems. New statistical mechanics and data-driven approaches are developed to study macromolecular and soft matter systems, to bridge the molecular and cellular scales in biological processes.

Examples of the problems under investigation include the study of how chromosomes fold, the molecular basis of neural function and memory, the molecular mechanisms of transport in cells, the dynamics of cancer development, and the role of protein-DNA interactions in governing cellular processes.

Research Faculty