PSU CHEM 408 - Computer Applications in Chemistry

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CHEM 408: Computer Applications in Chemistry (Really Molecular Modeling)Instructor: Mark MaroncelliPlease take a copy of the handouts andbegin filling out the Preliminary Survey.J. Am. Chem. Soc. 38, 762 (1916)titrVzyxm ∂Ψ∂=Ψ⎭⎬⎫⎩⎨⎧+⎟⎟⎠⎞⎜⎜⎝⎛∂∂+∂∂+∂∂− hrh),(22222222"The underlying physical laws necessary for the mathematical theory of ... chemistry are thus completely known, and the difficulty is only that the exact application of these laws leads to equations much too complicated to be soluble." [P. A. M. Dirac, 1929]E. Schrödinger, Ann. Phys. 79, 361 (1926)from: talk by G. E. Moore, No Exponential is Forever …but We Can Delay ‘Forever’, presented at ISSC Meeting, Feb. 2003 τ(10)~ 6 yearsτ(2) ~ 2 yearsProcessorPerformanceMIPShttp://www.cgl.ucsf.edu/chimera/ImageGallery/Some examples of the sorts of molecular graphics available today; rendered with the “chimera” program (UCSF)The “Guided Inquiry” FormatClass Time Breakdown:• lecturing relatively ineffective• exploration, concept formation, application real pattern of learning• verbalization is a key ingredient, cooperative approach helpful• teamwork essential process skill beyond contentMotivation:• reading before class (essential)• ~5 minutes orientation, announcements, etc.• ~50 minutes teams work on worksheets (25+25)• ~20 minutes class discussion (10+10)Team Member Roles:1. Manager: actively participates, keeps team on task, assures that all team members participate and understand2. Recorder: actively participates, records solutions as worked out by the team for submission 3. Speaker: actively participates, is responsible for describing the team’s work during class discussions4. Analyst: actively participates, is responsible assessing the performance of the team and providing feedback on the course work• I will choose initial teams based on your survey responses• teams membership will change roughly every month• roles will rotate every class period via cyclic permutation


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PSU CHEM 408 - Computer Applications in Chemistry

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