Philippe Henry Hünenberger: Catalogue data in Autumn Semester 2022 |
| 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 | ||||
| Learning objective | |||||
| 529-0001-00L | Introduction to Computer Science | 4 credits | 2V + 2U | P. H. Hünenberger | |
| Abstract | Introduction to UNIX, introduction to C++ programming, data representation and processing, computational errors, algorithms and scaling, sorting and searching, numerical algorithms, algorithmic strategies, computer simulation, computer architecture, operating systems, programming languages, computer networks, databases, representation of chemical structures, molecular simulation. | ||||
| Learning objective | Acquire a starting package concerning the computational aspects of natural sciences; 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 | Lecture: Introduction to UNIX, introduction to C++ programming, data representation and processing, computational errors, algorithms and scaling, sorting and searching, numerical algorithms, algorithmic strategies, computer simulation, computer architecture, operating systems, programming languages, computer networks, databases, representation of chemical structures, molecular simulation; Exercises: Make students familiar with the UNIX operating system, C++ programming techniques, simple algorithms and computational applications in chemistry by means of exercise series at the computer. | ||||
| Lecture notes | Script booklet (copies of powerpoint slides, in English), distributed at first or second lecture. | ||||
| Literature | See: www.csms.ethz.ch/education/InfoI | ||||
| Prerequisites / Notice | Since the exercises on the computer do convey and test essentially different skills than 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 (compulsory performance component, 12% of the exam mark; in case of repetition of the exam, the exercise marks from a previous semester can be kept). For more information about the lecture: www.csms.ethz.ch/education/InfoI | ||||
| 529-0004-01L | Classical Simulation of (Bio)Molecular Systems | 6 credits | 4G | P. H. Hünenberger, J. Dolenc, S. Riniker | |
| Abstract | Molecular models, classical force fields, configuration sampling, molecular dynamics simulation, boundary conditions, electrostatic interactions, analysis of trajectories, free-energy calculations, structure refinement, applications in chemistry and biology. Exercises: hands-on computer exercises for learning progressively how to perform an analyze classical simulations (using the package GROMOS). | ||||
| Learning objective | Introduction to classical (atomistic) computer simulation of (bio)molecular systems, development of skills to carry out and interpret these simulations. | ||||
| Content | Molecular models, classical force fields, configuration sampling, molecular dynamics simulation, boundary conditions, electrostatic interactions, analysis of trajectories, free-energy calculations, structure refinement, applications in chemistry and biology. Exercises: hands-on computer exercises for learning progressively how to perform an analyze classical simulations (using the package GROMOS). | ||||
| Lecture notes | The powerpoint slides of the lectures will be made available weekly on the website in pdf format (on the day preceding each lecture). | ||||
| Literature | See: www.csms.ethz.ch/education/CSBMS | ||||
| Prerequisites / Notice | Since the exercises on the computer do convey and test essentially different skills than 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 (learning component, possible bonus of up to 0.25 points on the exam mark). For more information about the lecture: www.csms.ethz.ch/education/CSBMS | ||||
| 529-0460-00L | Computer Simulation | 0 credits | 1S | P. H. Hünenberger, S. Riniker | |
| Abstract | |||||
| Learning objective | |||||
| Prerequisites / Notice | Group meeting | ||||