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Density Functional Theory Methods Saving
A Structure in a Coordinate File Setting
up a Calculation: The Input File |
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Water Module |
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Polymer Module Crystalline Polyethylene: Materials
Properties Solvated Polyethylene: Microscopic Aspects Background: The Rotational
Isomerization Model Computing the Energies of
Polymer Conformations with DFT |
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Surfaces Module: Study of Adsorption of CO
on Ni(111) Application
of DFT Methods and Visualization Calculation of the Potential
Energy Surface Calculation of Vibrational
Frequencies Lecture
on Application of DFT to Surfaces |
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Enzymes Module: Study of Enzyme Active
Sites Serine Proteases Analysis
of the Catalytic Triad using DFT Methods Peroxidases Calculating
the Activation of Peroxidase by DFT Methods |