Molecular Modeling
Hours
Basics of Molecular Modeling
Understand and be conversant with the basic principles of molecular modeling. These include simple stochastic and deterministic simulations, the fundamental equations of statistical mechanics, computational chemistry, and molecular simulation Understand and be conversant with the basic principles of molecular modeling. These include simple stochastic and deterministic simulations, the fundamental equations of statistical mechanics, computational chemistry, and molecular simulation
Relating Molecular Concepts to Observables
Develop an intuitive thinking pattern that relates observable phenomena to molecular concepts
Calculate Thermophysical Properties
Be able to calculate a wide variety of thermophysical properties from fundamental molecular concepts using QSPR correlations, computational chemistry, molecular simulation, and statistical mechanics
Real Fluid Properties from Simulations
Understand the fundamental relations of statistical mechanics and how to apply them (analytically) to ideal gases and how to use them to evaluate real-fluid properties from molecular simulations
Developing, Running, and Interpreting Molecular Simulations
Be able to put together, run, and interpret the results of Monte Carlo and molecular dynamics simulations to study phenomena and/or properties
Obtaining Molecular Properties from Quantum Chemistry Calculations
Be able to use modern quantum chemical software to optimize molecular geometries and obtain molecular properties and descriptors using a model chemistry