Theory and Computation

Theoretical and computational science and engineering are important components of research in the department. The continuing advances in computational capabilities have made it possible to study phenomena in unprecedented detail, over large length scales and long timescales. Princeton University has an active research-computing community that provides advanced hardware and software capabilities and educational opportunities for students and researchers at all levels.

Computational statistical mechanics plays a key role within the department is, typically done through classical Monte Carlo or molecular-dynamics simulations of proteins, complex fluids, polymers, or colloidal particles, frequently under non-equilibrium conditions.

Another focus area for theoretical and computational work involves quantum mechanical calculations (density functional theory and ab initio molecular dynamics). These are used to predict electronic properties of catalysts and to generate accurate force fields for use in larger-scale (classical) calculations. Machine learning and other big-data methods play an increasingly important role in this area.

In both classical and quantum calculations, at Princeton we strive to develop new theoretical methods and efficient computational algorithms, which are then shared with the broader research community as open-source software.


  • Clifford P. Brangwynne

    Patterning in Developing Embryos; Physical Properties and Function of RNA/Protein Bodies; Architecture and Dynamics of the Cytoskeleton
  • Pierre-Thomas Brun

    Dynamics of Fluids and Flexible Solids; Interfacial Phenomena; Pattern Forming Instabilities; Dynamics of Living Systems
  • Pablo G. Debenedetti

    Liquid State Theory; Glass Transition; Nucleation Theory; Protein Thermodynamics; Molecular Simulation; Biopreservation
  • David B. Graves

    Honors and Awards Huazhong University of Science and Technology, Foreign Expert, Wuhan China, 2019 Nishizawa Award (Dry Process Symposium, Japan...
  • Christos Maravelias

    Process Systems Engineering; Modeling, Synthesis and Analysis of Renewable Energy Systems; Optimization Methods and Algorithms
  • Athanassios Z. Panagiotopoulos

    Molecular simulation of fluids, materials and biological systems; Thermodynamic analysis of processes; Ionic liquids and their applications
  • Michele L. Sarazen

    Active Site Engineering; Kinetic, Synthetic and Theoretical Techniques; Reaction Mechanisms of Heterogeneous Catalysts
  • Sankaran Sundaresan

    Granular and Multiphase Flow; Chemical Reactor Design, Stability, and Dynamics
  • Michael A. Webb

    Theory and simulation of soft/polymeric materials; computational materials design; multiscale simulation; machine-learning in molecular modeling

Associated Faculty

  • Ian C. Bourg

    Clay Mineral Surface Geochemistry; Geologic Carbon Sequestration; Kinetic Isotope Effects in Aqueous Systems; Liquid Water at Interfaces
  • William M Jacobs

    Theory and simulation of molecular self-assembly; multicomponent fluids; biomolecules; design of soft materials
  • Stanislav Y. Shvartsman

    Quantitative Analysis of Pattern Formation and Morphogenesis in Developing Tissues; Genetics, Genomics and Computation of Signaling Pathways
  • Howard A. Stone

    Fluid Dynamics and Transport Processes; Complex Fluids; Colloidal Hydrodynamics; Microfluidics; Cellular-scale Hydrodynamics; Biofilms
  • Claire White

    Durability of Alkali-Activated Cements; Atomic and Nanoscale Morphology of Cementitious Materials; Reaction Kinetics of Cement Formation