Amsterdam Modeling Suite teaching materials
Computational chemistry teaching exercises at the BSc and MSc level
Please credit the authors if you use these materials, available to download as pdfs. Feel free to re-use materials from our tutorials and workshops as well.
We would be grateful if you send us our own teaching materials for us to post here.
- Computational Chemistry course by Amanda Morgenstern (contact for answer keys), UCCS:
- Bachelor level exercises by Célia Fonseca Guerra, Vrije Universiteit Amsterdam
- Master level exercises by Célia Fonseca Guerra, Vrije Universiteit Amsterdam
- Master-level exercises applied DFT by Jelle Boereboom & Rosa Bulo, Utrecht University
- Bachelor level exercises by Ferdinand Grozema, TU Delft
- BAND Bachelor level exercises: periodic DFT, band structures, DOS by Maarten Goesten
(Technical) Background materials on computational chemistry methdos in the Amsterdam Modeling Suite
Below are slides from presentations from the TCCM workshop in 2016
- Orbitals and Orbital Energies in DFT and (TD)DFT (Evert Jan Baerends)
- Functionals from the strong-coupling limit of DFT: promises and challenges (Paola Gori-Giorgi)
- ADF technical overview (Mirko Franchini)
- ADF and parallel computing (Hans van Schoot)
- Theory of Chemical Bonding and Reactivity: Quantitative Orbital and Activation Strain Models (F. Matthias Bickelhaupt)
- Understanding hydrogen bonding with Kohn-‐Sham MO theory and Energy Decomposition Analysis (Célia Fonseca Guerra)
- Chemical bonding and extended systems – pEDA and pEDA-NOCV (Marc Raupach)
- Relativistic methods and subsystem approaches (Lucas Visscher)
- Introduction to ReaxFF: Reactive Molecular Dynamics (Ole Carstensen)
- COSMO-RS: fluid thermodynamics (Erik van Lenthe)
- OPV research with ADF (Remco W. A. Havenith)
- Is Band better than ADF? The core of the issue (Pier Philipsen)
- Introduction to scripting (Thomas Soini)
Specialized, advanced (teaching) exercises and tutorials:
- Tips, tricks, examples and exercises for finding Transition States (pdf, input files)
- Energy Decomposition Analysis (Marc Raupach), xyz files: 2sqrtX2sqrt_struc.xyz, 2X2_struc.xyz, sqrtXsqrt_struc.xyz
- ETS-NOCV workshop slides, exercises (Marburg May 2015, by Mariusz Mitoraj)
- Predicting phosphorescent lifetimes for OLED emitters with SO-TDDFT
- Charge transfer integrals for electron and hole mobilities
- Vibrational progression (Franck-Condon factors) Pt phosphorescent emitter for OLEDs
- Relativistic NMR: 1H chemical shift in the hydrogen halides
- NEXAFS calculations (workflow and examples)
- XPS or core-electron binding energies (workflow and examples)
- LFDFT for f2-d1f1 transitions (input files Pr3+ in LiYF4)
- Understanding the Jahn-Teller Effect in Octahedral Transition-Metal Complexes, by Jeanet Conradie (J. Chem. Educ. publication, see handouts, input files and coordinates)
- Closing the band gap: electric field effect on 2D semiconductors
- Embedding a MgO cluster in partially charged custom elements
- Advanced ReaxFF tools:, GCMC, fbMC and force field parametrization
- ReaxFF for electrochemistry (Timo Jacob)
- Li ion diffusion with ReaxFF in lithium-sulfide batteries
- Scripting: Introduction, Scripts and test sets, instructions, demo