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

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