| Prof. dr. Evgeny Pidko |
Computational spectroscopy and catalysis 3 hours |
Lecture slides |
| Prof. dr. Jun Huang |
Theory of Electrochemical Interfaces: Classical, Quantum, and A Middle Way 5 hours |
Lectures slides 1/2 Lecture slides 2/2 |
| Dr. ir. Menno Bokdam |
Accelarating first-principles based molecular dynamics simulations with machine learning 5 hours |
Lecture slides Machine Learning Exercise Neural Network |
| Prof. dr. ir. Ivo Filot |
From Basics to Precision: Crafting a Plane-Wave DFT Code in Python 9 hours |
Lecture slides Exercises PW-DFT program in Python Exercise source files |
| Adarsh Kalikadien |
Open Bidentate Ligand eXplorer (OBeLiX) workflow 2 hours |
Obelix tutorial Lecture slides |
| Dr. ir. Ivo Filot |
Unitary transformations in single-determinant electronic structure theory 6 hours + 3 hours (workshop) |
Lecture slides Jupyter Notebook 1 Jupyter Notebook 2 README |
| Dr. Thanja Lamberts |
Surface astrochemistry: the role of computational chemistry 5 hours |
Lecture slides Problem set |
| Prof. dr. Claudia Filippi |
Introduction to Quantum Monte-Carlo methods 5 hours |
Lecture slides 1/2 Lecture slides 2/2 |
| Dr. Laura Filion |
Machine learning in soft matter 5 hours |
| Dr. Tijs Karman |
Cold molecules 5 hours |
Lecture slides Derivation |
| Dr. ir. Gilles de Wijs |
The PAW method for solid state electronic structure calculations and extensions to calculate NMR properties (in VASP). 5 hours |
Lectures slides |
| Prof. dr. rer. nat. Georg Held |
Introduction to Soft X-ray Spectroscopies 5 hours |
Lecture slides Exercises Workouts |
| Prof. dr. Geert-Jan Kroes |
The specific reaction parameter approach to density functional theory: First principles and semi-empirical implementations for dissociative chemisorption on metals. 5 hours |
Lecture slides |
| Dr. ir. Ivo Filot |
Density Functional Theory from Scratch 4 hours |
Lectures slides |
| Dr. Shuxia Tao |
Modelling solid state systems: from electronic structure methods to reactive molecular dynamics 5 hours |
lecture slides |
| Dr. Ing. Aayan Banerjee |
From benchtop experiments to industrial systems: an introduction to transport phenomena, reaction engineering and multi-scale modelling 5 hours |
lecture slides |
| Dr. Kristof Bal |
Studying rare events in molecular dynamics simulations: from free energies to mechanistic insights 5 hours |
lecture slides |
| Dr. Jörg Meyer |
Machine learning in computational chemistry: fundamentals and applications 5 hours |
lecture slides 01 lecture slides 02 lecture slides 03 additional information |
| Dr. ir. Ivo Filot |
Building your own Hartree-Fock program from scratch 4 hours |
lecture slides additional information |
| Prof. Dr. Ellen Backus |
Static, 2D-, and time-resolved vibrational spectroscopy in bulk and at interfaces 5 hours |
lectures notes |
| Dr. Klaas Giesbertz |
Density [matrix] functional theory 5 hours |
lecture 1 lecture 2 lecture 3 |
| Prof. Dr. Herma Cuppen |
Introduction in Astrochemistry 5 hours |
|
| Prof. Dr. Jean-Sébastien Caux |
From Path Integrals to Field Theory 5 hours |
lectures |
| Prof. Dr. Titus van Erp |
Transition Path Sampling methods 2 hours |
lectures |
| Dr. Bernd Ensing |
Path collective variables to find reaction mechanisms 2 hours |
lectures |
| Dr. Shirin Faraji |
Excited-state non-adiabatic dynamics 5 hours |
lectures |
| Dr. Jörg Meyer |
Machine learning in computational chemistry: foundations and applications 5 hours + hands-on computer practicum |
lecture 1 lecture 2 lecture 3 practicum |
| Dr. Elizabeth von Hauff |
Hybrid solar energy conversion 5 hours |
lecture 1 lecture 2 lecture 3 |
| Dr. Tijs Karman |
Molecular quantum scattering 5 hours |
lecture |
| Dr. Bernd Ensing |
Introduction to correlation, Kirkwood-Buff theory, Green's functions, and Onsager's regression theory 4 hours |
lecture 1 lecture 2 lecture 3 lecture 4 |
| Dr. Gilles de Wijs |
Electronic structure calculations for solids with application to NMR spectroscopy 4 hours |
lectures |
| Dr. Ludo Juurlink |
Application of spectroscopic and related techniques in surface science for unravelling heterogeneously catalyzed reaction mechanisms - background and recent examples 5 hours |
lecture 1 lecture 2 lecture 3 lecture 4 |
| Dr. Ivo Filot |
How to write your own ab initio electronic structure program 5 hours + hands-on computer practicum |
lectures exercises HF code |
| Dr. Annemieke Petrignani |
cancelled 4 hours |
|
| Dr. Bernd Ensing |
Nuclear quantum dynamics simulation 4 hours |
lectures |
| Dr. Gert van der Zwan |
Irreversibility 5 hours |
lecture 1 lecture 2 lecture 3 lecture 4 |
| Prof. dr. Jos Oomens |
Laser spectroscopy combined with mass spectrometry 5 hours |
lecture 1 lecture 2 |
| Dr. Ivo Filot |
Microkinetics 5 hours |
|
| Prof. Dr. Luuk Visscher |
Post Hartree Fock correlation methods 5 hours |
lecture 1 notes 2 notes 3 exercises 1 solution 1 solution 2 |
| Dr. Bernd Ensing |
Theory of solvent effects 4 hours |
lectures |
| Prof. An Ghysels |
On Normal Modes, Diffusion, and liquid structure 5 hours |
|
| Dr. Geert Brocks |
Graphene and other 2D materials 5 hours |
notes lecture 1 lecture 2 lecture 3 lecture 4 lecture 5 |
| Prof. Moniek Tromp |
cancelled 5 hours |
|
| Dr. Rosa Bulo |
Mixed quantum mechanical and classical modeling of complex atomic systems 5 hours |
|
| Dr. Bernd Ensing |
Kramers theory of reaction kinetics & Integrators and Rare Events 4 + 3 hours |
lecture 1 lecture 2 |
| Prof. Wim Briels |
Statistical physics and linear response theory 5 hours |
lecture 1 lecture 2 lecture 3 |
| Prof. Gerrit C. Groenenboom |
Diatomic molecules 5 hours |
lecture 1 |
| Prof. Evert Jan Baerends |
Density functional theory and its time-dependent extension 5 hours |
lectures |
| Prof. Wybren Jan Buma |
"Light on electronically excited states: riding the roller coaster" 5 hours |
lectures |
| Dr. Bernd Ensing |
Ab Initio Molecular Dynamics 4 hours |
lectures |
| Prof. Michel Orrit |
Single-molecule and single-nanoparticle optical spectroscopy 5 hours |
lecture 1 lecture 2 lecture 3 |
| Dr. Paola Gori-Giorgi |
Density Functional Theory of strongly correlated systems 5 hours |
lecture 1 |
| Prof. Marc Koper |
Electron transfer and electrocatalysis 5 hours |
lecture 1 lecture 2 |
| Dr. Yves Rezus |
Nonlinear infrared spectroscopy 5 hours |
lecture 1 lecture 2 lecture 3 lecture 4 |
| Dr. Bernd Ensing |
Transition path theory 4 hours |
lecture 1 lecture 2 |
| Prof. Ad van der Avoird |
Noncovalent interactions between molecules and the spectra of weakly bound molecular clusters 5 hours |
lectures |
| Prof. Benoît Champagne |
Quantum Chemistry Methods for Predicting and Interpreting Non-Linear Optical Properties 5 hours |
lecture 1 lecture 2 lecture 3 |
| Dr. Anouk Rijs |
Gas-Phase IR Spectroscopy: towards large (bio)molecules and far-IR wavelengths 5 hours |
lecture 1 lecture 2 lecture 3 |
| Dr Gerrit Groenhof |
Excited state dynamics 5 hours |
lectures |
| Dr. Bernd Ensing |
QM/MM and other multiscale modeling methods 4 hours |
lecture 1 lecture 2 |
| Prof. Wim Briels |
Relativity and gravitation 5 hours |
lectures |
| Prof. Luuk Visscher |
Diracs equation and other prerequisites for achieving high accuracy in quantum chemistry 5 hours |
lectures |
| Prof. Claudia Filippi |
Solving the Schrödinger equation with random walks: Introduction to quantum Monte Carlo methods 5 hours |
lectures |
| Prof. Marloes Groot |
Spectroscopy on photoactive proteins 5 hours |
lecture 1 lecture 2 |
| Dr. Bernd Ensing |
Electrochemistry and simulation of charge transfer reactions 4 hours |
lecture 1 lecture 2 |
| Prof. Dr. Ria Broer |
Electronic structure methods for solids 6 hours |
|
| Prof. Dr. Frank de Groot |
Theoretical and experimental aspects of X-ray spectroscopy 6 hours |
lecture 1 lecture 2 lecture 3 |
| Dr. Francesco Buda |
Ab initio molecular dynamics: ground and excited states 4 hours |
lectures |
| Dr. Johan Padding |
Statistical mechanics of liquids 6 hours |
slides handouts |
| Dr. Bernd Ensing |
Free energy methods 4 hours |
lecture 1 lecture 2 |
| Dr. Meta van Faassen |
Electron-molecule scattering 6 hours |
lecture I Lecture II |
| Dr. Johannes Neugebauer |
Subsystem quantum chemistry 6 hours |
Lecture notes |
| Dr. ir. Gerrit C. Groenenboom |
Excitation energy transfer 4 hours |
presentation Excitation energy transfer website with references |
| Dr. Huib Bakker |
Nonlinear infrared spectroscopy 4 hours |
Lecture notes |
| Dr. Thomas la Cour Jansen |
Two- dimensional spectroscopy 6 hours |
lecture notes presentation |
| Prof. dr. Evert Jan Baerends |
Density functional theory 6 hours |
Lecture1.pdf Lecture2.pdf |
| Prof. dr. Michel Orrit |
Single molecule optics 4 hours |
lecture1.ppt lecture2.ppt |
| Dr. ir. Gerrit C. Groenenboom |
Ultracold chemistry 4 hours |
lecture.pdf |
| Prof. dr. Peter G. Bolhuis |
Molecular rare event simulations 6 hours |
lecture1.pdf lecture2.pdf lecture3.pdf |
| Dr. Herma M. Cuppen |
Kinetic modeling of interstellar chemistry 6 hours |
lecture.pdf |
| Prof. Dr. ir. Ad van der Avoird |
Ab initio force fields for non-covalent interactions 4 hours |
part1.pdf part2.pdf part3.pdf part4.pdf |
| Dr. Joop H. van Lenthe |
The valence bond method 6 hours |
I-Begin.pdf II-Formulas.pdf III-Orbital-opt.pdf IV-Bent-Benzene.pdf V-VB-ICF-BSSE.pdf VI-Meaning-structures.pdf VII-resonance-aromaticit.pdf VIII-Pyrenes.pdf IX-O2-short.pdf X-Problems.pdf |
| Prof. Dr. Laurens D. A. Siebbeles |
Charge mobility on polymers 4 hours |
Lecture notes figures Polymers DNA |
| Prof. Dr. Michael Filatov |
Post-SCF electron correlation methods 6 hours |
|
| Prof. Dr. Wim J. Briels |
Statistical physics, coarse graining and stochastic simulations 6 hours |
| Dr. Roar Olsen |
Classical and quantum transition state theory 6 hours |
TSTAndQTSTAndTSLectures.pdf |
| Prof. Wim Ubachs |
Phenomena in diatomic molecules 4 hours |
|
| Drs. Adrian Stan |
Mathematical foundations of quantum physics 3 hours |
Adrian-Stan-16apr08.pdf |
| Drs. Daniel R. Rohr |
Introductory course on quantum mechanics and electronic structure methods 3 hours |
Rohr-Han-2006.pdf Rohr-oep-2006.pdf |
| Prof. Ria Broer |
Electronic structure methods for solids 6 hours |
|
| Dr. ir. Gerrit C. Groenenboom |
Angular momentum theory 4 hours |
lecture-notes |
| Dr. Geert Brocks |
Molecular electronics: electron transport at the nanoscale 6 hours |
Lecture notes.pdf |
| Dr. Francesco Buda |
Car-Parrinello method for ab-initio Molecular Dynamics 6 hours |
Lecture notes.pdf |
| Prof. Dr. Marc van Hemert |
Theoretical Interstellar Chemistry 5 hours |
|
| Prof. Dr. Marc Vrakking |
Development of attosecond lasers and their application to molecular dynamics 4 hours |
|
| Dr. ir. Gerrit C. Groenenboom |
Quantum electrodynamics: one- and two-photon processes 5 hours |
Lecture notes.pdf |
| Dr. F. Matthias Bickelhaupt |
Understanding Chemistry with Kohn-Sham Molecular Orbital Theory 4 hours |
|
| Dr. Robert van Leeuwen |
Nonequilibrium Green functions 6 hours |
Lecture (pdf) |
| Dr. habil. Harold Linnartz |
From experimental spectrum to molecular geometry and vv. 6 hours |
|
| Dr. ir. Gerrit C. Groenenboom |
Time independent scattering theory 4 hours |
Lecture (pdf) |
| Dr. Benoît Champagne |
Quantum chemical contributions to the design of nonlinear optical materials 6 hours |