Philippe Henry Hünenberger: Catalogue data in Autumn Semester 2020

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
E-mailphil@igc.phys.chem.ethz.ch
DepartmentChemistry and Applied Biosciences
RelationshipAdjunct Professor

NumberTitleECTSHoursLecturers
401-5940-00LSeminar in Chemistry for CSE Information 4 credits2SP. H. Hünenberger, M. Reiher
AbstractThe 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
529-0001-00LIntroduction to Computer Science Information Restricted registration - show details 4 credits2V + 2UP. H. Hünenberger
AbstractIntroduction 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.
ObjectiveAcquire 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.
ContentLecture: 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 notesScript booklet (copies of powerpoint slides, in English), distributed at first or second lecture.
LiteratureSee: www.csms.ethz.ch/education/InfoI
Prerequisites / NoticeSince 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
529-0004-01LClassical Simulation of (Bio)Molecular Systems Information 6 credits4GP. H. Hünenberger, S. Riniker
AbstractMolecular 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).
ObjectiveIntroduction to classical (atomistic) computer simulation of (bio)molecular systems, development of skills to carry out and interpret these simulations.
ContentMolecular 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 notesScript booklet (copies of powerpoint slides) distributed at the first or second lecture.
LiteratureSee: www.csms.ethz.ch/education/CSBMS
Prerequisites / NoticeSince 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
529-0460-00LComputer Simulation0 credits1SP. H. Hünenberger, S. Riniker
AbstractGroup meeting
ObjectiveGroup meeting
Prerequisites / NoticeGroup meeting
529-0491-00LSeminar in Computational Chemistry C40 credits2SM. Reiher, P. H. Hünenberger, J. Richardson, S. Riniker
AbstractResearch seminar with invited lecturers
ObjectiveResearch seminar with invited lecturers