Computation and Theory

ASU students are advancing the theory of fundamental molecular science, combining statistical physics and mechanics with molecular modeling and very large-scale simulations of interfaces, biomolecules and even whole cells! Ab initio and computer modeling methods are being used to design new materials, and define quantum electronic and magnetic effects in molecular, solid-state and biological structures for application in electronics and photonics.

Andrew Chizmeshya

Computational Solid State Chemistry, Semiconductor Simulation, Vibrational and Optical Properties of Solids, Physisorption, Carbon Sequestration

Matthias Heyden

Molecular modeling, biomolecular interactions and solvation, intermolecular vibrations, molecular crowding, complex formation and self-assembly

Dmitry Matyushov

Theoretical chemistry, condensed media, optical spectroscopy, electron transfer, proteins, phase and glass transition

Vladimiro Mujica

Theoretical chemistry, nanoscience, electron transfer, molecular conductance, nanomagnetism, chirality

Steve Presse

Bacterial dynamics Single molecule Spectroscopy and Imaging analysis Stochastic processes Bayesian inference

Abhishek Singharoy

Molecular dynamics simulations, Cryo-electron microscopy, X-ray crystallography, hybrid modeling

Petr Sulc

Coarse-grained modeling of DNA and RNA with applications to DNA/RNA nanotechnology, RNA folding, Molecular simulations to study properties of DNA and RNA in vivo and in vitro, Applications of statistical physics modeling to complex systems