| NKEC70 | Computational Chemistry, 7,5 ECTS credits. /Computational Chemistry/ |
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Area of Education: Science Subject area: Chemistry |
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| Advancement level
(A-D): C
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| Aim: An introduction to modern computational chemistry and molecular modeling. The course describes how theoretical-chemistry methods can be utilized to investigate the structure and dynamics of chemical systems and to compute chemical properties. |
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| Prerequisites: (valid for students admitted to programmes within which the course is offered) Physical Chemistry A, Mathematics A-B or Mathematics 1 (or equivalent) Note: Admission requirements for non-programme students usually also include admission requirements for the programme and threshhold requirements for progression within the programme, or corresponding. |
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| Supplementary courses: NKEC62 Chemical Bonding, TFFY72 Quantum Chemistry |
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| Organisation: Lectures, lessons and computer laborations. |
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| Course contents: Quantum chemical calculations: electronic and molecular structure, spectroscopic characteristics and chemical reactions. Molecular Mechanics (MM) calculations: molecular interactions and structures. Monte Carlo (MC) and Molecular Dynamics (MD) simulations: statistical thermodynamics and structure and dynamics of large molecular systems. |
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| Course literature: Andrew R. Leach: ”Molecular Modelling – Principles and Applications”, 2nd ed. (Prentice Hall, 2001) |
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| Examination: | |||
| Written examination Computer assignments |
4 p 1 p |
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Course language is Swedish or English. Department offering the course: IFM. Director of Studies: Stefan Svensson Examiner: Lars Ojamäe Link to the course homepage at the department Course Syllabus in Swedish |
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