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Computational Chemistry Tools Introduction : Learning Objectives: This is a novel and unique seminar. Specifically designed to provide a general introduction to computational chemistry tools and present the theoretical approaches (theories) involved. It aims at presenting all capabilities of state of the art computational chemistry packages. Specifically designed for chemists, chemical engineers, physicists and biologists. Objectives : By the end of the course, participants should have: A broad knowledge of theoretical chemistry approaches Identified all potential uses of computational tools Understood all advantages of computational chemistry tools, including the huge time gain due to minimization of laboratory work and experimentation Been presented with some of the most efficient computational tools available Examined ways to calculate physical and chemical properties of substances Gained insight in model building and physical / chemical processes simulation Contents : Theoretical Chemistry: Introduction to theoretical chemistry Ab Initio, DFT, Semi Empirical, Monte Carlo, Molecular Dynamics Advantages and applications Energy surfaces Force fields Programming Theoretical Chemistry Modeling of 3D chemical structures Periodic table Auto build Graphical User Interfaces [GUI] 3D models Structural characteristics Chemical Characteristics Electronic properties Polymers New substances creation Process simulation/ case studies: ideal gases real fluids adsorption catalysis protein folding steric hindrances polymeric behavior diffusion chemical equilibrium solvation Published works: examples of applications case studies published Who Should attend? Chemists, Chemical Engineers, Physicists, Biologists Laboratory personnel/ researchers Research groups Course Venue Date