Dr. Katharina Doblhoff-Dier
Computational Electrochemistry
5 hoursArchive
Previous editions
Programmes, lecture topics, and course material from earlier Han-sur-Lesse Winter Schools.
2025 edition
4 speakers
2025 (November 24 - 28)
Dr. Veaceslav (Slava) Vieru
Molecular magnetism - a computational approach
5 hoursDr. Maxim Masterov
High-performance computing
5 hoursProf. dr. ir. Ivo Filot
Ab-initio Microkinetics - From Energetics to Kinetics
9 hours
2024 edition
5 speakers
2024 (November 25 - 29)
Prof. dr. Evgeny Pidko
Computational spectroscopy and catalysis
3 hoursProf. dr. Jun Huang
Theory of Electrochemical Interfaces: Classical, Quantum, and A Middle Way
5 hoursDr. ir. Menno Bokdam
Accelarating first-principles based molecular dynamics simulations with machine learning
5 hoursProf. dr. ir. Ivo Filot
From Basics to Precision: Crafting a Plane-Wave DFT Code in Python
9 hoursAdarsh Kalikadien
Open Bidentate Ligand eXplorer (OBeLiX) workflow
2 hours
2023 edition
4 speakers
2023 (November 27 - December 01)
Dr. ir. Ivo Filot
Unitary transformations in single-determinant electronic structure theory
6 hours + 3 hours (workshop)Dr. Thanja Lamberts
Surface astrochemistry: the role of computational chemistry
5 hoursProf. dr. Claudia Filippi
Introduction to Quantum Monte-Carlo methods
5 hoursDr. Laura Filion
Machine learning in soft matter
5 hours
No lecture material listed
2022 edition
5 speakers
2022 (November 28 - December 02)
Dr. Tijs Karman
Cold molecules
5 hoursDr. ir. Gilles de Wijs
The PAW method for solid state electronic structure calculations and extensions to calculate NMR properties (in VASP).
5 hoursProf. dr. rer. nat. Georg Held
Introduction to Soft X-ray Spectroscopies
5 hoursProf. 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 hoursDr. ir. Ivo Filot
Density Functional Theory from Scratch
4 hours
2021 edition
5 speakers
2021 (November 29 - December 03)
Dr. Shuxia Tao
Modelling solid state systems: from electronic structure methods to reactive molecular dynamics
5 hoursDr. Ing. Aayan Banerjee
From benchtop experiments to industrial systems: an introduction to transport phenomena, reaction engineering and multi-scale modelling
5 hoursDr. Kristof Bal
Studying rare events in molecular dynamics simulations: from free energies to mechanistic insights
5 hoursDr. Jörg Meyer
Machine learning in computational chemistry: fundamentals and applications
5 hoursDr. ir. Ivo Filot
Building your own Hartree-Fock program from scratch
4 hours
2019 edition
6 speakers
2019 (November 25 - 29)
Prof. Dr. Ellen Backus
Static, 2D-, and time-resolved vibrational spectroscopy in bulk and at interfaces
5 hoursDr. Klaas Giesbertz
Density [matrix] functional theory
5 hoursProf. Dr. Herma Cuppen
Introduction in Astrochemistry
5 hours
No lecture material listed
Prof. Dr. Jean-Sébastien Caux
From Path Integrals to Field Theory
5 hoursProf. Dr. Titus van Erp
Transition Path Sampling methods
2 hoursDr. Bernd Ensing
Path collective variables to find reaction mechanisms
2 hours
2018 edition
5 speakers
2018 (December 10 - 14)
Dr. Shirin Faraji
Excited-state non-adiabatic dynamics
5 hoursDr. Jörg Meyer
Machine learning in computational chemistry: foundations and applications
5 hours + hands-on computer practicumDr. Elizabeth von Hauff
Hybrid solar energy conversion
5 hoursDr. Tijs Karman
Molecular quantum scattering
5 hoursDr. Bernd Ensing
Introduction to correlation, Kirkwood-Buff theory, Green's functions, and Onsager's regression theory
4 hours
2017 edition
5 speakers
2017 (December 11 - 15)
Dr. Gilles de Wijs
Electronic structure calculations for solids with application to NMR spectroscopy
4 hoursDr. Ludo Juurlink
Application of spectroscopic and related techniques in surface science for unravelling heterogeneously catalyzed reaction mechanisms - background and recent examples
5 hoursDr. Ivo Filot
How to write your own ab initio electronic structure program
5 hours + hands-on computer practicumDr. Annemieke Petrignani
cancelled
4 hours
No lecture material listed
Dr. Bernd Ensing
Nuclear quantum dynamics simulation
4 hours
2016 edition
5 speakers
2016 (December 12 - 16)
Dr. Gert van der Zwan
Irreversibility
5 hoursProf. dr. Jos Oomens
Laser spectroscopy combined with mass spectrometry
5 hoursDr. Ivo Filot
Microkinetics
5 hours
No lecture material listed
Prof. Dr. Luuk Visscher
Post Hartree Fock correlation methods
5 hoursDr. Bernd Ensing
Theory of solvent effects
4 hours
2015 edition
5 speakers
2015 (December 07 - 11)
Prof. An Ghysels
On Normal Modes, Diffusion, and liquid structure
5 hours
No lecture material listed
Dr. Geert Brocks
Graphene and other 2D materials
5 hoursProf. Moniek Tromp
cancelled
5 hours
No lecture material listed
Dr. Rosa Bulo
Mixed quantum mechanical and classical modeling of complex atomic systems
5 hours
No lecture material listed
Dr. Bernd Ensing
Kramers theory of reaction kinetics & Integrators and Rare Events
4 + 3 hours
2014 edition
5 speakers
2014 (December 08 - 12)
Prof. Wim Briels
Statistical physics and linear response theory
5 hoursProf. Gerrit C. Groenenboom
Diatomic molecules
5 hoursProf. Evert Jan Baerends
Density functional theory and its time-dependent extension
5 hoursProf. Wybren Jan Buma
"Light on electronically excited states: riding the roller coaster"
5 hoursDr. Bernd Ensing
Ab Initio Molecular Dynamics
4 hours
2013 edition
5 speakers
2013 (December 09 - 13)
Prof. Michel Orrit
Single-molecule and single-nanoparticle optical spectroscopy
5 hoursDr. Paola Gori-Giorgi
Density Functional Theory of strongly correlated systems
5 hoursProf. Marc Koper
Electron transfer and electrocatalysis
5 hoursDr. Yves Rezus
Nonlinear infrared spectroscopy
5 hoursDr. Bernd Ensing
Transition path theory
4 hours
2012 edition
5 speakers
2012 (December 10 - 14)
Prof. Ad van der Avoird
Noncovalent interactions between molecules and the spectra of weakly bound molecular clusters
5 hoursProf. Benoît Champagne
Quantum Chemistry Methods for Predicting and Interpreting Non-Linear Optical Properties
5 hoursDr. Anouk Rijs
Gas-Phase IR Spectroscopy: towards large (bio)molecules and far-IR wavelengths
5 hoursDr Gerrit Groenhof
Excited state dynamics
5 hoursDr. Bernd Ensing
QM/MM and other multiscale modeling methods
4 hours
2011 edition
5 speakers
2011 (December 12 - 16)
Prof. Wim Briels
Relativity and gravitation
5 hoursProf. Luuk Visscher
Diracs equation and other prerequisites for achieving high accuracy in quantum chemistry
5 hoursProf. Claudia Filippi
Solving the Schrödinger equation with random walks: Introduction to quantum Monte Carlo methods
5 hoursProf. Marloes Groot
Spectroscopy on photoactive proteins
5 hoursDr. Bernd Ensing
Electrochemistry and simulation of charge transfer reactions
4 hours
2010 edition
5 speakers
2010 (December 06 - 10)
Prof. Dr. Ria Broer
Electronic structure methods for solids
6 hours
No lecture material listed
Prof. Dr. Frank de Groot
Theoretical and experimental aspects of X-ray spectroscopy
6 hoursDr. Francesco Buda
Ab initio molecular dynamics: ground and excited states
4 hoursDr. Johan Padding
Statistical mechanics of liquids
6 hoursDr. Bernd Ensing
Free energy methods
4 hours
2009 edition
5 speakers
2009 (December 07 - 11)
Dr. Meta van Faassen
Electron-molecule scattering
6 hoursDr. Johannes Neugebauer
Subsystem quantum chemistry
6 hoursDr. ir. Gerrit C. Groenenboom
Excitation energy transfer
4 hoursDr. Huib Bakker
Nonlinear infrared spectroscopy
4 hoursDr. Thomas la Cour Jansen
Two- dimensional spectroscopy
6 hours
2008 edition
5 speakers
2008 (December 15 - 19)
Prof. dr. Evert Jan Baerends
Density functional theory
6 hoursProf. dr. Michel Orrit
Single molecule optics
4 hoursDr. ir. Gerrit C. Groenenboom
Ultracold chemistry
4 hoursProf. dr. Peter G. Bolhuis
Molecular rare event simulations
6 hoursDr. Herma M. Cuppen
Kinetic modeling of interstellar chemistry
6 hours
2007 edition
5 speakers
2007 (December 10 - 04)
Prof. Dr. ir. Ad van der Avoird
Ab initio force fields for non-covalent interactions
4 hoursDr. Joop H. van Lenthe
The valence bond method
6 hoursProf. Dr. Laurens D. A. Siebbeles
Charge mobility on polymers
4 hoursProf. Dr. Michael Filatov
Post-SCF electron correlation methods
6 hours
No lecture material listed
Prof. Dr. Wim J. Briels
Statistical physics, coarse graining and stochastic simulations
6 hours
No lecture material listed
2006 edition
6 speakers
2006 (December 04 - 08)
Dr. Roar Olsen
Classical and quantum transition state theory
6 hoursProf. Wim Ubachs
Phenomena in diatomic molecules
4 hours
No lecture material listed
Drs. Adrian Stan
Mathematical foundations of quantum physics
3 hoursDrs. Daniel R. Rohr
Introductory course on quantum mechanics and electronic structure methods
3 hoursProf. Ria Broer
Electronic structure methods for solids
6 hours
No lecture material listed
Dr. ir. Gerrit C. Groenenboom
Angular momentum theory
4 hours
2005 edition
5 speakers
2005 (December 12 - 16)
Dr. Geert Brocks
Molecular electronics: electron transport at the nanoscale
6 hoursDr. Francesco Buda
Car-Parrinello method for ab-initio Molecular Dynamics
6 hoursProf. Dr. Marc van Hemert
Theoretical Interstellar Chemistry
5 hours
No lecture material listed
Prof. Dr. Marc Vrakking
Development of attosecond lasers and their application to molecular dynamics
4 hours
No lecture material listed
Dr. ir. Gerrit C. Groenenboom
Quantum electrodynamics: one- and two-photon processes
5 hours