Research projects (2006-11)


Peter Bolhuis
  • Simulation of micelle formation using accurate potentials
  • Overcoming the nucleation barrier of water
  • Protein folding upon bindingPreferred background: Physics/Chemistry
Annalisa Fasolino fasolino[at]
  • Modelling carbon materials at extreme conditions 
  • Preferred background: Physics/Chemistry
Evert Jan Meijer ejmeijer[at]
  • Ab Intio Molecular Dynamics of Proton Transfer in Aqueous Solution
  • Computer Simululations of Adsorbing Polymers in Colloidal Dispersions
  • DFT Study of Metal-Catalyzed Hydrogenation Reactions 
  • Preferred background: Chemistry/Physics
Christopher Lowe lowe[at]
  • Modelling of efficient microscopic pumps
  • Preferred background: Chemistry/Physics/Chemical Engineering/Materials Science
Joost Reek reek[at]
  • Why are encapsulated rhodium complexes so selective catalysts?
  • A computational study to unravel the mechanism 
  • Preferred background: Chemistry/Physics
Bas de Brui bdebruin[at]
  • Late Transition Metal Catalyzed Polymerization of "Carbenes";A Computational Study
  • Preferred background: Chemistry
Rudolf Sprik sprik[at]
  • Modelling of NMR 'chemical shifts' of aromatic compounds in solution 
  • Preferred background: Chemistry/Physics
F.M. (Matthias) Bickelhaupt fm.bickelhaupt[at]
  • Supramolecular Nanoswitches
  • Origin of Barriers in Symmetry-Allowed Reactions
  • Fragment-oriented Design of Catalysts Preferred background: Chemistry
L. Visscher visscher[at]
  • Relativistic calculations of aqueous actinide chemistry 
  • Preferred background: Chemistry/Physics
Pieter Rein ten Wolde tenwolde[at]
  • Stochastic modeling of biochemical networks
  • Preferred background: Chemistry/Physics/Chemical Engineering/Materials Science


Ralf Everaers ralf.everaers[at]
  • Simulations of DNA melting using lattice models
  • Preferred background: Physics
Wei Dong Wei.Dong[at]
  • Study of self-assembled monolayers (SAM) by Monte Carlo simulations
  • Preferred background: Physics, Chemistry or Material science

Françoise Delbecq francoise.delbecq[at]

  • Selectivity in heterogeneous catalysis : theoretical study of the hydrogenation of prenal on Pt(111)
  • Preferred background: physical chemistry, notions of quantum chemistry

Lyndon Emsley lyndon.emsley[at]

  • Ab Initio Crystal Structure Determination in Powders from NMR Chemical
  • Shifts Using Periodic DFT Approaches
  • Preferred background: chemistry or physics

Vincent Krakoviack vincent.krakoviack[at]

  • Monte Carlo simulation of fluids adsorbed in disordered porous media
  • Preferred background: chemistry or physics

Paul Fleurat Lessard Paul.Fleurat-Lessard[at]

  • Tracing minimum Free energy pathways or how to find reaction mechanisms without any help
  • Preferred background: The interested student should have solid knowledge in physical chemistry, and some knowledge in theoretical and statistical chemistry. Some knowledge in scientific programming in Fortran (77 and/or 90) will be appreaciated. Basic knowledge of Linux/UNIX environment might help.
David Carpentier & Peter Holdsworth
david.carpentier[at]  peter.holdsworth[at]
  • Static and dynamic properties of spin glasses at low temperature
  • Preferred background: physics

Jean-Louis Barrat jean-louis.barrat[at]

  • Thermal Activation of deformations in disordered media
  • Preferred background: Physics/Chemistry
  • Description: We suggest to apply the Activation-Relaxation-Technique (ART) to the study of thermal activation of shear transformation zones in a glass at the atomic scale. We pay special attention to the dependence of the activation energy on the applied stress, from which we can calculate the activation volume --a quantity measured experimentally-- and which we seek to link with the processes at the atomic scale.
Didier Long & Paul Sotta
didier.long-exterieur[at]  paul.sotta-exterieur[at]
  • Instability of tear propagation in reinforced elastomers: Theory
  • Tear in elastomers : Effect of reinforcing fillers surface treatments. Theory and numerical simulations.
  • Preferred background: theoretical physics, statistical physics or condensed matter physics

Didier Long didier.long-exterieur[at]

  • Polymer dynamics in the vicinity of an interface: effects of the surface treatment
  • Preferred background: statistical physics and polymer physics

Torsten Herrmann torsten.herrmann[at]

  • Computational aspects of biomolecular NMR data analysis
  • Preferred background: Physics/Chemistry
  • Description: The successful candidate will work on the design of novel approaches for NMR data analysis of solution and solid state NMR data sets. The project will be embedded into the existing framework of the ATNOS/CANDID software package for automated NOE signal identification and NOE assignment. Close collaboration with experimental groups both inside and outside the institute is envisaged, keeping a healthy balance between theoretical sophistication and biological reality. Background: The successful candidate has a strong background in computational biology, mathematics, physics or related fields.

Francesco Sciortino  francesco.sciortino[at]

  • Colloidal particles with DNA arms:  effective potentials
  • Preferred background: Physics, Material Science

Francesco Sciortino francesco.sciortino[at]

  • Phase diagram of patchy colloids
  • Preferred background: Physics

Antonio Bianconi antonio.bianconi[at]

  • Study of functional complex systems by atomic force microscopy
  • Preferred background: Physics, Material Science
Carlo Pierleoni carlo.pierleoni[at]
  • Effective potentials for coarse-graining strategy in ab-initio and complex systems simulations: the inverse problem revised
  • Coupled Electron-Ion Monte Carlo study of floppy molecules
  • Nuclear force implementation in Coupled Electron-Ion methods
  • Multi-scale Monte Carlo study of self-assembling in triblock copolymers in solutions
  • Preferred background: Physics, Chemistry
Andrea Crisanti & Luca Leuzzi
andrea.crisanti[at]   luca.leuzzi[at]
  • 3d simulations of models with inverse transitino: Models of Ghatak-Sherrington or ROM
  • Random BEG model with spin m (m>1). Analytical/numerical study in mean field and numerical simulation in 3d
  • Complexity of the spherical model 2+p with or without fermionic symmetry breaking
  • Preferred background: Physics

Giancarlo Ruocco giancarlo.ruocco[at]

  • Characteristic of the High Frequency Excitations in Glasses
  • High Frequency Dynamics in Simple Liquids and Liquid Metals
  • High Frequency Dynamics in Supercooled Liquids
  • High Frequency Dynamics in Water and H-bonded Systems
  • Energy Landscape Approach to the Dynamics of Supercooled Liquids
  • Saddles and Phase Transitions
  • Aging of Molecular Systems
  • Molecular Systems under External Fields
  • Tests of the Generalized Fluctuation-Dissipation Relation
  • Aging of Colloids
  • Colloids under External Fields
  • Tests of the Generalized Fluctuation-Dissipation Relation
  • Random Lasing in Soft Matter
  • Relaxation of the Non Linear Refraction Index
  • Preferred background: Physics
Emanuela Zaccarelli & Francesco Sciortino 
emanuela.zaccarelli[at]   francesco.sciortino[at]

  • Vibrational Properties of gels: a numerical study
  • Preferred background: Physics
Julio Largo & Francesco Sciortino 
julio.largo[at]    francesco.sciortino[at]
  • Colloidal particles with DNA arms:  effective potentials
  • Preferred background: Physics, Material Science
Cristiano De Michele & Francesco Sciortino
cristiano.demichele[at]   francesco.sciortino[at]

  • Numerical model for chemical gelation in epoxy resins.
  • Preferred background: Physics
Emanuela Zaccarelli & Francesco Sciortino
emanuela.zaccarelli[at]   francesco.sciortino[at]
  • Dynamic and thermodynamic behavior of charged globular proteins
  • Preferred background: Physics, bio-background
Emilia La Nave & Francesco Sciortino
emilia.lanave[at]   francesco.sciortino[at]

  • Elastic Properties of models for physical gels: a numerical study
  • Preferred background: Physics

Piero Tartaglia piero.tartaglia[at]

  • Slow dynamics and physical aggregation in colloidal systems
  • Preferred background: Physics, Material Science

Sauro Succi succi[at]

  • Mesoscopic modelling of micro and nanoflow phenomena
  • Preferred background: physics,chemistry,math, engineering

Giovanni Ciccotti giovanni.ciccotti[at]

  • Determination of the minimum free energy path for activated processes by string method and transition state theory
  • Non-adiabatic quantum-classical dynamics to compute time correlation functions in condensed matter
  • MD simulations of biological macromolecules in solution
  • Nonequilibrium Molecular Dynamics and transport processes
  • Preferred background: Physics, Chemistry

Leonardo Guidonii leonardo.guidoni[at]

  • Electronic structure  calculations of materials for energy research
  • Classical and QM/MM simulations of biological systems
  • Preferred background: Physics, Chemistry, Material Science