David A. Kofke

PhD

Walter E. Schmid Chair

SUNY Distinguished Professor

Director of Undergraduate Studies

Statistical physics; molecular modeling and simulation; software engineering

Buffalo NY, 14260

Phone: (716) 645-1173

Kofke Research Group, taken at the 2018Graduate Research Symposium

Molecular and engineering thermodynamics
Calculation of free energy and phase equilibria by molecular simulation
Applications to phase behavior in solids and analysis of crystal stability
Calculation of cluster integrals, with application to modeling of dense gases and supercritical fluids
Integration of cluster-based methods with ab initio computational chemistry
Development and application of object-oriented software for molecular modeling

Big properties from small simulations
1/17/18
Engineers need good physical property data to design new materials and processes. With decades of advances in computing hardware and algorithms behind us, the ability to compute these properties from fundamental physics is coming within reach.
Conditions too extreme for the laboratory: Probing the Earth’s inner core using first-principles molecular modeling
1/26/17
CBE researchers open new possibilities for modeling of materials