Why computing molecules? Selected applications on (bio)molecular systems. Vasile Chi? Babe?-Bolyai University Faculty of Physics Department of Biomolecular Physics Kog?lniceanu 1 RO-400084 Cluj-Napoca. C hemnitz 201 5. Vasile Chi ? Why Computing Molecules?.
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DFT and VdW interactions. Marcus Elstner Physical and Theoretical Chemistry, Technical Universi ty of Braunschweig. E ~ 1/ R 6. DFT and VdW interactions. 2 Problems: Pauli repulsion: exchange effect ~ exp( R ?? ) or 1 /R 12 ?? - attraction due to correlation
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Basis Set. Model chemistry: theoretical method and basis set. Goal: select the most accurate calculation that is computationally feasible for a given molecular system. Model Chemistries - three areas of consideration. Basis sets Theoretical methods. Basis set.
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Gary DeBoer Associate Professor of Chemistry LeTourneau University Oct. 4, 2007 11:00 am, C101. Modeling summer fashions in chemistry: The far out, radical behavior of the O atom. Dumb. Modeling surfaces, Can tell us things, like about life on Mars. April 6, 1998 Viking. 10.4.
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Canadian Conference on Computational Chemistry Halifax, July 19 - 24, 2009. Exploring Potential Energy Surfaces Using Ab Initio Molecular Dynamics. Prof. H. Bernhard Schlegel Department of Chemistry Wayne State University Current Research Group Dr. Peng Tao Dr. Barbara Munk
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Electronic Structure Theories (ab initio, DFT) and Software. Jemmy Hu SHARCNET HPC Consultant at Trent University June 23, 2010 https://www.sharcnet.ca/~jemmyhu/Trent_talk.ppt. Introduction. Theoretical background - ab initio methods - density functional theory (DFT) - basis set
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?????? ?????????? ?????? ??? (Yi-Lun Sun) ???????? (Wei-Ping Hu) ???? 97 ? 7 ? 23 ?. Content. Chapter 1 Accurate Multi-Level Electronic Structure Methods (MLSE-DFT) for Atomization Energies and Reaction Energy Barriers in neutral system Chapter 2
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Danielle Sapse and Nicholas D. K. Petraco John Jay College of Criminal Justice City University of New York. What Quantum Chemistry Can Do for Forensic Science. Amino Acid Alanine Reactivity with the Fingerprint Reagent Ninhydrin. H? = E?. Outline.
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Quantum Theory of Solids. Mervyn Roy (S6 ) www2.le.ac.uk/departments/physics/people/mervynroy. Course Outline. Introduction and background The many-electron wavefunction - Introduction to quantum chemistry ( Hartree , HF, and CI methods) Introduction to density functional theory (DFT)
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Calculation of Dihedral Angle Using different Basises. Dihedral angle. The angle created by two intersecting planes. Importance of dihedral angle. Conformation. Molecule of Interest. C 14 H 20 N 2. 1. Change in dihedral angle. Minimal basis HF. 139.95. 6-21 G HF.
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