Molecular Dynamics Simulations are grounded in classical mechanics, particularly Newton’s laws of motion, to predict how particles move within a system. The force acting on each atom is calculated ...

Theory and understanding underpin a great deal of experimentation and engineering. Working together experimentalists can be guided by theoretical predictions and theoreticians can refine their models ...

Train professional engineers in advanced methods of engineering analysis and modeling for exploration, simulation and optimization of mechanical engineering systems. Develop theoretical understanding ...

Computational modeling and simulation of nanomaterials strongly complement physical experiments. They enable the prediction of characteristics and processes under conditions difficult to replicate or ...

Electro- and photocatalytic materials are central to enabling sustainable energy conversion processes such as water splitting, CO2 reduction, oxygen ...

Over the past decade, structural biology has been profoundly transformed by advances in computational power, algorithmic ...

Computational Chemistry is the study of complex chemical problems using a combination of computer simulations, chemistry theory and information science. Also called cheminformatics, this field enables ...