'Potential energy surfaces' diaporamas de présentation

Molecular Mechanics & Quantum Chemistry

- Science Honors Program - Computer Modeling and Visualization in Chemistry Molecular Mechanics & Quantum Chemistry Eric Knoll Jiggling and Wiggling Feynman Lectures on Physics

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Molecular Mechanics & Quantum Chemistry

- Science Honors Program - Computer Modeling and Visualization in Chemistry. Molecular Mechanics & Quantum Chemistry. Eric Knoll. Jiggling and Wiggling . Feynman Lectures on Physics

1.56k views • 72 slides

Potential energy surfaces: the key to structure, dynamics, and thermodynamics

Potential energy surfaces: the key to structure, dynamics, and thermodynamics. K. D. Jordan. Department of Chemistry. University of Pittsburgh Pittsburgh, PA. ACS PRF Summer School on Computation, Simulation, and Theory in Chemistry,

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HIGH PERFORMANCE ELECTRONIC STRUCTURE THEORY

HIGH PERFORMANCE ELECTRONIC STRUCTURE THEORY. Mark S. Gordon, Klaus Ruedenberg Ames Laboratory Iowa State University. BBG. OUTLINE. Methods and Strategies Correlated electronic structure methods Distributed Data Interface (DDI) Approaches to efficient HPC in chemistry

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Vibration-rotation spectra from first principles Lecture 1: Variational nuclear motion calculations

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Simulation of processes on nano scales using the DFTB method

Simulation of processes on nano scales using the DFTB method. Off-topic: DFTxTB: A quantum mechanical hybrid method. Joint LCAO ansatz:. T. D. D. MO. AO or cGTO. N D : Number if DFT basis functions N T : Number of TB basis functions. AO. Theor. Chem. Acc. 2005, 114, 68.

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From Electronic Structure Theory to Simulating Electronic Spectroscopy

From Electronic Structure Theory to Simulating Electronic Spectroscopy. Marcel Nooijen Anirban Hazra Hannah Chang University of Waterloo Princeton University.

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14-8 Theoretical Models for Chemical Kinetics

14-8 Theoretical Models for Chemical Kinetics. Kinetic-Molecular theory can be used to calculate the collision frequency . In gases 10 30 collisions per second. If each collision produced a reaction, the rate would be about 10 6 M s -1 . Actual rates are on the order of 10 4 M s -1 .

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Go Large and Go Long?

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Conical Intersections

Conical Intersections. Spiridoula Matsika. The Born-Oppenheimer approximation . The study of chemical systems is based on the separation of nuclear and electronic motion

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Reaction and Diffusion

Reaction and Diffusion. where R* is the distance between the two colliding reactant molecules and D is the sum of the diffusion coefficients of the two reactant species (D A + D B ). where ? is the viscosity of the medium. R A and R B are the hydrodynamic radius of A and B.

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Improving description of the potential energy surfaces with self interaction free density functional theory

Improving description of the potential energy surfaces with self interaction free density functional theory. I am on the Web: http://www.cobalt.chem.ucalgary.ca/ps/posters/SIC-Barriers/. S. Patchkovskii and T. Ziegler.

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CEM 888: Molecular Modeling: Applications for Experimentalists

CEM 888: Molecular Modeling: Applications for Experimentalists What can theory do for the practicing chemist? What do we wish it could do? A brief progress report with examples on the performance and practical utility of theoretical tools for non-theoreticians The Evolving Roles of Theory

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Rei Okuda , Tsuneo Hirano and Umpei Nagashima

WG01. Too Short CN Bond Length, Experimentally Found in Cobalt Cyanide: An ab Initio Molecular Orbital Study. Rei Okuda , Tsuneo Hirano and Umpei Nagashima . Grid Technology Research Center, AIST, Japan. FeNC. CoCN. Exp. (MW) Sheridan and Ziurys (2004). Exp. (LIF) Lie & Dagdian (2001).

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Fission Potential Energy Calculations for Collinear Cluster Tripartition

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Lecture 23 Born-Oppenheimer approximation

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Activated complex theory

Activated complex theory. Using the concepts of statistical thermodynamics. Steric factor appears automatically in the expression of rate constants. 27.4 The Eyring equation.

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Microscopic studies of the fission process

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B3LYP study on the lowest energy Pt clusters and their reactivity towards small alkanes T. Cameron Shore, Drake Mith, an

B3LYP study on the lowest energy Pt clusters and their reactivity towards small alkanes T. Cameron Shore, Drake Mith, and Yingbin Ge* Department of Chemistry, Central Washington University, Ellensburg, WA 98926. Introduction. Global minima of Pt 2-6 and Pt 2-6 +.

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