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Direct linkJeanmairet, Guillaume; Levy, Nicolas; Levesque, Maximilien; Borgis, Daniel – Journal of Chemical Education, 2014
We propose an in silico experiment to introduce the classical density functional theory (cDFT). Density functional theories, whether quantum or classical, rely on abstract concepts that are nonintuitive; however, they are at the heart of powerful tools and active fields of research in both physics and chemistry. They led to the 1998 Nobel Prize in…
Descriptors: Computation, Introductory Courses, Scientific Concepts, Scientific Principles
Peer reviewedSperandeo-Mineo, R. M.; Tripi, G. – Physics Education, 1987
Describes some simple computer programs designed to simulate the molecular dynamics of two-dimensional systems with a Lennard-Jones interaction potential. Discusses the use of the software in introductory physics courses at the high school and college level. (TW)
Descriptors: College Science, Computer Assisted Instruction, Computer Simulation, Computer Uses in Education
