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Technology 14th IEA-RFP Workshop, Padova 26th-28th April 2010

1. The SHEq code: an equilibrium calculation tool for SHAx states Emilio Martines, Barbara Momo Consorzio RFX, Associazione Euratom-ENEA sulla fusione, Padova, Italy 2. SHAx…

Documents Computational Solid State Chemistry 1 SSI-18 Workshop 2011 Rob Jackson ...

Slide 1 Computational Solid State Chemistry 1 SSI-18 Workshop 2011 Rob Jackson www.robjackson.co.uk [email protected] Slide 2 Contents and Plan Modelling structures…

Documents Computer Modelling of Materials for Optical and Energy Applications Robert A Jackson Lennard-Jones.....

Computer Modelling of Materials for Optical and Energy Applications Computer Modelling of Materials for Optical and Energy Applications Robert A Jackson Lennard-Jones Laboratories,…

Documents Simplistic Molecular Mechanics Force Field Van der WaalsCharge - Charge Bond Angle Improper Dihedral

Simplistic Molecular Mechanics Force Field Van der Waals Charge - Charge Bond Angle Improper Dihedral Dihedral   Electrostatic Energy The electrostatic contribution…

Documents Calculation of Reduction Potential of FAD in MCAD using Combined DFTB/MM Simulations

Calculation of Reduction Potential of FAD in MCAD using Combined DFTB/MM Simulations Sudeep Bhattacharyay, Marian Stankovich, and Jiali Gao Overview Objective Methods of…