1. Incorporating Computational Chemistry into the Undergraduate Curriculum at UNCW .

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1. Integrating Computational Chemistry into the Undergraduate Curriculum at UNCW and 2. Grid Computing at UNCW . Ned H. Martin Department of Chemistry and Biochemistry University of North Carolina Wilmington. Duke University, April 18, 2005. Outline, Part 1.
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1. Coordinating Computational Chemistry into the Undergraduate Curriculum at UNCW and 2. Matrix Computing at UNCW Ned H. Martin Department of Chemistry and Biochemistry University of North Carolina Wilmington Duke University, April 18, 2005

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Outline, Part 1 Culture of innovation use in Chemistry at UNCW Grants that gave vital base Phase I of Integrating Modeling into Curriculum: Goals and Strategy Selective Integration of Modeling into most encouraging course/educator mixes to upgrade understudy\'s 3D discernments. Showing of advantages (to win support of staff). Stage II of Integrating Modeling into Curriculum Expand to different courses in science. Current Efforts/Results/Conclusions

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Early Use of Technology at UNCW 1981 – First understudy microcomputer lab at UNCW (Chemistry) Spreadsheets, measurements, charting, word preparing. ProStat measurable examination/charting programming composed by Dick Ward 1986 – Chemical Applications of Microcomputers course Introduced understudies to word preparing, spreadsheets, and interfacing PCs with electronic gear 1988 – Molecular displaying programming got PCModel on pcs, AMPAC on VAX (blessing from Dewar\'s gathering); at first utilized just as a part of research.

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Early Use of Technology at UNCW 1989 – NHM went to NSF Workshop on Molecular Modeling Week-long workshop at Georgia State University. 1990 – Computational Chemistry courses at NCSC & online Provided essential capability/certainty level for personnel to start educating of computational science strategies. 1992 – Introduced Computational Chemistry into Advanced Organic Chemistry (Physical Organic) course Used calculations to delineate ideas in content; understudies did not do figurings themselves, just got comes about

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Grants for Infrastructure 1992 – HyperChem allows in Chemistry and Biochemistry Software for educational programs improvement, look into. 1993 – NSF Grant for Integrating Molecular Modeling into the Chemistry Curriculum ( "Stage I" ) Provided SGI workstation, 8 "quick" pcs, and various duplicates of HyperChem displaying programming for science understudy PC lab and staff. Affected principally upper level science courses: Organic Chemistry, Advanced (Physical) Organic, Physical Chemistry, Biochemistry, Independent Study.

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Grants for Infrastructure… 1994 – NIDA Medication Development Database Pilot extend contract; gave Accord (3D auxiliary database programming), understudy preparing, prompted QSAR ventures 1996 – ACS-PRF give for Modeling NMR Shielding (#1) Spartan and Gaussian94W programming, understudy bolster 1997 – NCSC Visualization give (to NHM) SGI O2 workstation, AVS perception programming 1998 – NCSC Visualization give (to MM) SGI O2 workstation, AVS representation programming

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Grants for Infrastructure… 2000 – ACS-PRF allow for Modeling NMR Shielding (#2) Updated displaying programming, understudy bolster 2000 – Camille and Henry Dreyfus Grant to Enhance Computational Chemistry Capabilities ( "Stage II" ) Impacted courses excluded from 1992 NSF concede: Introductory (General) Chemistry, Inorganic Chemistry, Medicinal Chemistry, and another course in Computational Chemistry. Additionally tended to understudy examine needs, NMR information preparing. Given SGI workstation, NMR examination programming, 10 quick pcs, various duplicates of Titan .

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Grants for Infrastructure… 2001 – Numina Grant for HP Jornadas ` and take HyperChem Allowed understudy utilization of PCs fro sub-atomic displaying in class ; additionally took into consideration moment criticism on understudy observations 2002 – ITSD give for PocketPC s Improved in-class gadgets 2004 – ACS-PRF give for Modeling NMR Shielding (#3) Updated programming, understudy bolster Modeling NMR Shielding (#3)

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Goals and Strategy, Phase I Goal ( Phase I ): To upgrade understudy\'s impression of 3D ideas in science: Stereochemistry; compliances of particles, and relationship of vitality to sub-atomic adaptation. Methodology 1: Selective joining of demonstrating into the most encouraging course/educator blends (most open) Acceptance by the teacher is vital. This occasionally required some time for the "esteem" of computational science to be perceived. Preparing is likewise required for those not utilizing demonstrating as a part of research. This must be rehashed every semester for new educators and TAs.

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Goals and Strategy, Phase I… Strategy 2: Progressively coordinate atomic displaying into the science educational programs, beginning in sophomore Organic Chemistry Include some demonstrating in a few courses all through the educational modules, so understudies take in an assortment of utilizations Verify demonstrating forecasts with trial comes about Teach expanding levels of hypothesis as required, instead of over-burdening understudies with hypothesis to begin Treat sub-atomic demonstrating as a normal device, similar to GC, HPLC, IR, or NMR Design explores so understudies can "find" uses of sub-atomic displaying and in addition take in its constraints

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Specific Objectives, Phase I Develop computational activities with tentatively irrefutable results for chose courses. Anticipating the real alkene isomer coming about because of drying out of a liquor. (Natural Chemistry) Base match H-holding settles DNA. (Organic chemistry) Test understudy\'s discernment/learning level previously, then after the fact displaying was acquainted with decide the impact of the educational modules change. Give satisfactory and progressing instructional/instructional exercise bolster for understudies and staff/TAs. Pick up support and certainty of workforce.

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Intro. to Molecular Mechanics Organic Chemistry understudies take in the nuts and bolts of atomic mechanics Create models of structures, perform vitality minimizations Measure bond lengths, bond edges, and dihedral points Construct model of hub methylcyclohexane utilizing "perfect" bond lengths and bond edges; measure these. Perform vitality minimizations and watch how the particle alters its structure to minimize its vitality; measure similar bond lengths and bond edges after vitality minimization. 109.5 ° 112.2 °

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Organic Chemistry Experiment Compute the energies of the isomeric carbocations that emerge from corrosive catalyzed lack of hydration of a liquor. (2º carbocation) methide move (3º carbocation) Sayed, Y.; Ahlmark, C. A.; Martin, N. H. J. Chem. Educ. 1989 , 66 , 174-175.

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Organic Chemistry Experiment… Computation demonstrates that the revised 3º carbocation is much lower in vitality; it can lose H + to frame both of two alkenes; the one that prevails as per GLC examination is the lower vitality alkene, likewise appeared by estimation. significant item; bring down vitality minor item; higher vitality Martin, N. H. J. Chem. Educ. 1998 , 75 , 241-243.

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Biochemistry Experiment Students demonstrate sets of DNA bases (C-G, A-T, and in addition others) utilizing semi-observational MO hypothesis; they decide the quality of the H-securities; C-G (best, which shapes three H-securities), has the best adjustment because of H-holding; A-T (base) frames just 2 H-securities.

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Biochemistry Experiment… A plot of the mol % C-G versus the writing benefit of \'liquefying temperatures\' (temperature at which the helix disentangles) of different DNA tests is straight. This shows the impact of H-holding on balancing out the twofold helix. Martin, N. H., Burgess, S. K., Connelly, T. L., Reynolds, W. R.; Spiro, L. D. Biochemical Education 1996 , 24(4) , 230-231.

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Specific Objectives, Phase II Develop computational activities with tentatively irrefutable results for extra chose courses. States of basic particles; VSEPR govern \'confirmation\'. (General Chemistry) Orbital shapes and energies; move metal buildings. (Inorganic Chemistry) Relating electrostatic vitality to strength in carbocations. (Physical Organic Chemistry) Develop new Computational Chemistry course. Give continuous instructional/instructional exercise bolster for understudies and personnel/TAs.

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Bond point figuring General Chemistry Hand-held Dell Axim PocketPC s (left) runing HyperChem furnish understudies with in-class chance to see and turn 3D structures, measure bond edges, and inspect sub-atomic shapes and coming about properties, for example, extremity.

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Experimental gathering utilized HyperChem to turn particles and measure bond points

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Control aggregate utilized the PocketPC s to view structures in shading, however with no pivot capacity

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Sample Quiz Questions

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Test Results VSEPR Questions Gas Law Question (control)

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Inorganic Chemistry HP Jornadas or PocketPC s and HyperChem are utilized as a part of Inorganic (CHM 445) address to imagine sub-atomic orbital part, see the states of sub-atomic orbitals and their vitality levels, and ascertain bond extending frequencies of CO previously, then after the fact complexation with a metal.

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Inorganic Chemistry… Students process the energies of the sub-atomic orbitals of BH 3 (top) and after that imagine them (base) to survey Lewis corrosive properties.

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Physical Organic Chemistry Students utilize Jornadas or PocketPC s and HyperChem amid address to look at different themes as they are examined, including: MO figurings of sub-atomic geometry, bond orders, nuclear charges, and hybridization. Perception of symmetry properties of atoms: Calculation and representation of steric impacts in substituted cyclohexanes. Understudies additionally do computational undertakings outside of class utilizing HyperChem on pcs as a part of the PC lab.

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Computational Chemistry course

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Computational Chemistry… New course in 2002, 2 address & 2 PC lab hours/wk http://www.uncwil.edu

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