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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: T_KCHFO (11.05.2001)
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Students will get to know and work with a wide range of computational tools for database searches, molecular simulations and quantum chemical calculations. 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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Practical exercise in the computing laboratory - work with structural databases and molecular modeling and quantum chemistry programs. The subject requires knowledge from the teaching of the Quantum Theory of Molecules, and for the successful completion of these exercises, basic knowledge of chemical bond theory is required. Subject is allowed in the form of remote access. Last update: Pospíšil Miroslav, doc. RNDr., Ph.D. (27.04.2023)
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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 Facuty of Science, interested in molecular and supramolecular structures. The content can be adapted to the individual interest of the listeners. The subject follow on the subject Quantum Theory of Molecules, and basic knowledge of chemical bond theory is required for the successful completion of these exercises. Last update: Pospíšil Miroslav, doc. RNDr., Ph.D. (27.04.2023)
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