Philippe Henry Hünenberger: Catalogue data in Autumn Semester 2018

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 4 credits2V + 2UP. H. Hünenberger
AbstractIntroduction 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.
ObjectiveDiscuss fundamentals of computer architecture, languages, algorithms and programming with an eye to their application in the area of chemistry, biology and material science.
ContentMinimal 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 notesAvailable (in English), distributed at first lecture
LiteratureSee: www.csms.ethz.ch/education/InfoI
Prerequisites / NoticeSince 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 (compulsory performance component, 12% of the exam mark; in case of repetition of the exam, the exercise marks from a previous semester can be taken over).

For more information about the lecture: www.csms.ethz.ch/education/InfoI
529-0004-00LComputer Simulation in Chemistry, Biology and Physics Information
Only for Chemistry MSc, Programme Regulations 2005.
7 credits4GP. H. Hünenberger
AbstractMolecular 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.
ObjectiveIntroduction to computer simulation of (bio)molecular systems, development of skills to carry out and interpret computer simulations of biomolecular systems.
ContentMolecular 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 notesAvailable (copies of powerpoint slides distributed before each lecture)
LiteratureSee: www.csms.ethz.ch/education/CSCBP
Prerequisites / NoticeSince 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 (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/CSCBP
529-0004-01LComputer Simulation in Chemistry, Biology and Physics Information 6 credits4GP. H. Hünenberger
AbstractMolecular 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.
ObjectiveIntroduction to computer simulation of (bio)molecular systems, development of skills to carry out and interpret computer simulations of biomolecular systems.
ContentMolecular 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 notesAvailable (copies of powerpoint slides distributed before each lecture)
LiteratureSee: www.csms.ethz.ch/education/CSCBP
Prerequisites / NoticeSince 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 (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/CSCBP
529-0460-00LComputer Simulation0 credits1SP. H. Hünenberger, S. Riniker
Abstract
Objective
Prerequisites / NoticeGroup meeting
529-0491-00LSeminar in Computational Chemistry C40 credits2SM. Reiher, P. H. Hünenberger, J. Richardson, S. Riniker
AbstractResearch seminar with invited lecturers
Objective