Philippe Henry Hünenberger: Catalogue data in Autumn Semester 2017 |
Name | Prof. Dr. Philippe Henry Hünenberger |
Address | Lab. für Physikalische Chemie ETH Zürich, HCI G 233 Vladimir-Prelog-Weg 1-5/10 8093 Zürich SWITZERLAND |
Telephone | +41 44 632 55 03 |
phil@igc.phys.chem.ethz.ch | |
Department | Chemistry and Applied Biosciences |
Relationship | Adjunct Professor |
Number | Title | ECTS | Hours | Lecturers | |
---|---|---|---|---|---|
401-5940-00L | Seminar in Chemistry for CSE | 4 credits | 2S | P. H. Hünenberger, M. Reiher | |
Abstract | The student will carry out a literature study on a topic of his or her liking (suggested by or in agreement with the supervisor) in the area of computer simulation in chemistry (Prof. Hünenberger) or of quantum chemistry (Prof. Reiher), the results of which are to be presented both orally and in written form. For more information: http://www.csms.ethz.ch/education/CSE_seminar.html | ||||
Objective | |||||
529-0001-00L | Introduction to Computer Science | 4 credits | 2V + 2U | P. H. Hünenberger | |
Abstract | Introduction to UNIX, data representation, introduction to C++ programming, errors, algorithms, computer architecture, sorting and searching, databases, numerical algorithms, types of algorithms, simulation, data communication & networks, chemical structures, operating systems, programming languages, software engineering. | ||||
Objective | Discuss fundamentals of computer architecture, languages, algorithms and programming with an eye to their application in the area of chemistry, biology and material science. | ||||
Content | Minimal introduction to UNIX, Data representation and processing, algorithms and programming in C++, Errors, programming guidelines, efficiency, computer architecture, algorithms for sorting and searching, databases, numerical algorithms, types of algorithms, simulation, data communication & networks, chemical structures, operating systems, programming languages, style, software engineering. | ||||
Lecture notes | Available (in English), distributed at first lecture | ||||
Literature | See: www.csms.ethz.ch/education/InfoI | ||||
Prerequisites / Notice | Since the exercises on the computer do convey and test essentially different skills as those being conveyed during the lectures and tested at the written exam, the results of the exercises are taken into account when evaluating the results of the exam. For more information about the lecture: www.csms.ethz.ch/education/InfoI | ||||
529-0004-00L | Computer Simulation in Chemistry, Biology and Physics | 7 credits | 4G | P. H. Hünenberger | |
Abstract | Molecular models, Force fields, Boundary conditions, Electrostatic interactions, Molecular dynamics, Analysis of trajectories, Quantum-mechanical simulation, Structure refinement, Application to real systems. Exercises: Analysis of papers on computer simulation, Molecular simulation in practice, Validation of molecular dynamics simulation. | ||||
Objective | Introduction to computer simulation of (bio)molecular systems, development of skills to carry out and interpret computer simulations of biomolecular systems. | ||||
Content | Molecular models, Force fields, Spatial boundary conditions, Calculation of Coulomb forces, Molecular dynamics, Analysis of trajectories, Quantum-mechanical simulation, Structure refinement, Application to real systems. Exercises: Analysis of papers on computer simulation, Molecular simulation in practice, Validation of molecular dynamics simulation. | ||||
Lecture notes | Available (copies of powerpoint slides distributed before each lecture) | ||||
Literature | See: www.csms.ethz.ch/education/CSCBP | ||||
Prerequisites / Notice | Since the exercises on the computer do convey and test essentially different skills as those being conveyed during the lectures and tested at the oral exam, the results of the exercises are taken into account when evaluating the results of the exam. For more information about the lecture: www.csms.ethz.ch/education/CSCBP | ||||
529-0460-00L | Computer Simulation | 0 credits | 1S | P. H. Hünenberger, S. Riniker | |
Abstract | |||||
Objective | |||||
Prerequisites / Notice | Group meeting | ||||
529-0491-00L | Seminar in Computational Chemistry C4 | 0 credits | 2S | M. Reiher, P. H. Hünenberger, J. Richardson, S. Riniker | |
Abstract | Research seminar with invited lecturers | ||||
Objective |