Materials and Process Simulation Center
Developing and applying computational methods to solve fundamental problems in chemistry, materials science, and biology at Caltech.
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Our Mission
The overarching goal of our research has been to develop theoretical methods sufficiently accurate that the need for experimental validation can be severely restricted to the predicted best systems, and sufficiently efficient that they can be applied to realistic models with millions of atoms.
Starting around 1970, this vision anticipated what was later labeled Materials Genomics — but with a key difference: we prioritized developing a mechanistic understanding of reactions at the atomic level, then using that mechanism to guide the search for improved materials.
Research Evolution
Quantum Mechanics Foundations
Developed mathematical methods (GVB) to enable QM predictions of reactions and catalysis. Applied these to understand chemical bonding principles and explain reaction mechanisms.
Multiscale Methods
Shifted focus to multiscale multiparadigm methods enabling predictions on materials, chemical, and biochemical systems involving millions of atoms at time scales of 100s of nanoseconds while retaining QM accuracy.
MSC Established
Founded the Materials and Process Simulation Center in the Beckman Institute at Caltech to develop and apply new methods for practical predictions on materials, catalysis, and pharma problems.
Expanding Applications
Extended work to nanotechnology, polymers, metals, proteins, DNA, superconductivity, electrocatalysis, and membrane proteins.
Industry Partnerships
Collaborated with ~50 companies over the years on projects spanning scale inhibitors, corrosion inhibitors, wear resistance films, and GPCR structures for pharmaceutical applications.
Core Methods
Key computational methods developed at MSC
Unbiased orbital-based description of valence bond interactions for QM predictions
QM-derived reactive force fields enabling near-first-principles accuracy dynamics
Next-generation reactive potentials for complex chemical systems
Rule-based force approach applicable to the entire periodic table
“Our successes were partly based on outstanding chemical intuition but mostly due to extremely smart grad students and postdocs.”
— William A. Goddard III
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