Application of Density Functional Theory Based Car—Parrinello Simulations to the Study of Catalytic Processes

Abstract

Theoretical chemistryTheoretical chemistry Z 0350 Application of Density Functional Theory Based Car-Parrinello Simulations to the Study of Catalytic Processes -[123 refs.]. -(RAUGEI, S.; KIM, D.; KLEIN, M. L.; Quant. Struct.-Act.