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From simple mechanical and quantum chemical methods to empirical molecular mechanical and molecular dynamical simulations. Molecular and supramolecular structures.
Last update: G_F (28.05.2004)
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Students independently perform partial calculations and solve assigned tasks. Last update: Pospíšil Miroslav, doc. RNDr., Ph.D. (27.04.2023)
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A graded credit is the average mark for the submitted protocols from individual assignments prepared and evaluated by teachers.
It is probable that a significant part of the calculations can be performed remotely. It depends on the development of the current situation and you will be informed in time about any changes. Last update: Pospíšil Miroslav, doc. RNDr., Ph.D. (27.04.2023)
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P. Comba, T.W. Hambley: Molecular Modeling of Inorganic Compouds, VCH, 1995, Weinheim.
K.I.Ramachadran, G. Deepa, K. Namboori: Computational Chemistry and Molecular Modeling, Springer-Verlag, 2008, Berlin Heidelberg.
C.V. Ciobanu, C.-Z. Wang, K.M. Ho: Atomic Structure Prediction of Nanostructures, Clusters and Surfaces, Wiley-VCH, 2013, Singapore. Last update: Pospíšil Miroslav, doc. RNDr., Ph.D. (27.04.2023)
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Students independently solve assigned tasks in the computer laboratory, also in the form of remote access. Last update: Pospíšil Miroslav, doc. RNDr., Ph.D. (27.04.2023)
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From simple mechanical and quantum chemical methods to empirical molecular mechanical and molecular dynamical simulations. Molecular and supramolecular structures. Students will get to know and try out work with a wide range of computational tools ranging from quantum mechanical and quantum chemical methods to empirical - molecular mechanical and molecular dynamic simulations. Suitable for all students of theoretical and experimental fields, including teaching and higher years of faculty of Science, Charles University interested in molecular and supramolecular structures. The content can be adapted to the individual interest of the listeners. Last update: Pospíšil Miroslav, doc. RNDr., Ph.D. (27.04.2023)
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