2017 · 2016 · 2015 · 2014 · 2013


Dienstag, 14.11.2017: Dr. Peter Deglmann (BASF SE, Ludwigshafen, Deutschland)
Quantum Chemistry for Real World Applications - Thermodynamics and Kinetics in the Condensed Phase
18:00 h, Seminarraum W427, Corrensstr. 28/30

Montag, 04.09.2017: Prof. Dr. Ulrich Hohenester (Karl-Franzens-Universität Graz, Österreich)
Probing plasmon and phonon polaritons using electrons
14:15 h, Seminarraum 718, Wilhelm-Klemm-Str. 10

Donnerstag, 20.04.2017: Prof. Dr. Stuart A. MacGregor (Heriot-Watt University of Edinburgh, UK)
Adventures in C-H activation using Computational Chemistry
17:15 h, Hörsaal C2, Wilhelm-Klemm-Str. 6

Montag, 16.01.2017: Prof. Dr. Daniel Sebastiani (Martin-Luther-Universität Halle-Wittenberg, Deutschland)
Vibrational Circular Dichroism in the Condensed Phase from First Principles
15:15 h, Seminarraum W428, Corrensstr. 28/30


Donnerstag, 24.11.2016: Jun.-Prof. Dr. Doris Reiter (Westfälische Wilhelms-Universität Münster, Deutschland)
Light-Matter-Interaction in Metal and Semiconductor Nanostructures
14:00 h, Seminarraum W428, Corrensstr. 28/30

Montag, 23.05.2016: Prof. Dr. Simon Bernèche (Universität Basel, Schweiz)
Exploring novel molecular mechanisms in biological channels and transporters using free energy simulations
15:00 h, Seminarraum des Max-Planck-Instituts für molekulare Biomedizin, Röntgenstr. 20

Mittwoch, 16.03.2016: Dr. Pawel Rodciewicz (Universität Bialystok, Polen)
Sulfur mustard in the gas phase and water solution: interplay between intra- and intermolecular hydrogen bonds
10:00 h, Seminarraum IG1-718, Wilhelm-Klemm-Str. 10

Mittwoch, 13.01.2016: Prof. Dr. Clémence Corminboeuf (EPFL Lausanne, Schweiz)
Computational Organic Chemistry using Original Electronic Structure Approaches
16:15 h, Hörsaal C2, Wilhelm-Klemm-Str. 6

Mittwoch, 06.01.2016: Prof. Dr. Michele Pavanello (Rutgers University Newark, USA)
Nonlocal Kinetic Energy Potentials by Functional Integration: An interactive seminar
13:15 h, Seminarraum 423, OC, Corrensstr. 40



Donnerstag, 19.11.2015: Prof. Dr. Paul Ayers (McMaster University Hamilton, Kanada)
Learning New, and Old, Chemical Concepts
17:15 h, Hörsaal C2, Wilhelm-Klemm-Str. 6

Mittwoch, 18.11.2015: Prof. Dr. Paul Ayers (McMaster University Hamilton, Kanada)
Mean-Field Methods for Electron Pairs:
Some New Twists on an Old Approach to Strong Electron Correlation (SFB-Ringvorlesung)

16:15 h, Hörsaal C2, Wilhelm-Klemm-Str. 6

Mittwoch, 28.10.2015: Prof. Dr. Lars Schäfer (Ruhr Universität Bochum, Deutschland)
Hybrid All-Atom/Coarse-Grained Simulations of Biomolecules: How Fast, How Accurate?
13:15 h, Hörsaal O1, Wilhelm-Klemm-Str. 6

Donnerstag, 15.10.2015: Prof. Dr. Peter Schwerdtfeger (Massey University Auckland, Neuseeland)
Playing with Hexagons and Pentagons – The Wonderful World of Fullerenes
17:15 h, Hörsaal C2, Wilhelm-Klemm-Str. 6

Donnerstag, 01.10.2015: Dr. Alex H. de Vries (University of Groningen, Niederlande)
Hybrid classical mechanics atomistic and coarse-grained models: plenty of challenges!
14:15 h, Seminarraum W427, Corrensstr. 28/30

Freitag, 03.07.2015: Ass.-Prof. Dr. Rosa E. Bulo (Utrecht University, Niederlande)
FlexMD: Flexibility with Adaptive QM/MM
11:15 h, Hörsaal O1, Wilhelm-Klemm-Str. 6

Mittwoch, 17.06.2015: Prof. Dr. Aditya N. Panda (Indian Institute of Technology Guwahati, Indien)
Unraveling the mechanisms in atom+diatom reaction systems
14:15 h, Seminarraum 718, IG1 Physik (7. Stock), Wilhelm-Klemm-Str. 10

Montag, 08.06.2015: Dr. Xiaoqing Wang (Max Planck Institute for the Physics of Complex Systems, Dresden/Germany)
Using Molecular Dynamics simulation and Quantum Mechanics/Molecular Mechanics method to study Photosynthetic Pigment Protein Complex and myo-Inositol Monophosphatase
11:00 h, Seminarraum 423, OC, Corrensstr. 40

Dienstag, 02.06.2015: 2nd Twente-Münster Mini-Symposium on "Multi-Scale Theory and Computational Science
09.55h - 13.00h, University of Twente/Netherlands, Zuidhorst-Gebäude, Raum ZH 286
(Wegbeschreibung unter

  • Andreas Heuer (WWU, Institut für Physikalische Chemie):
    Understanding structure formation in lipid membranes via computer simulations
  • Michael Rohlfing (WWU, Institut für Festkörpertheorie):
    Electronic Excitation of Condensed Matter: electrons, holes, excitons, and their ab-initio description
  • Christian Himpe (WWU, Institute for Computational and Applied Mathematics, AG Prof. Ohlberger):
    Model Reduction for Parameterized Systems
  • Marwin Segler (WWU, Organisch-Chemisches Institut, AG Dr. Waller):
    Adaptive and Reactive
  • Sissi de Beer (UT, Material Science and Technology of Polymers):
    Molecular dynamics as a tool for unraveling and eliminating dissipation  mechanisms in polymer brush friction
  • Svetlana Gurevich (WWU, Institut für Theoretische Physik):
    Control and selection of spatio-temporal patterns in dynamic self-assembly systems

Donnerstag, 07.05.2015: Prof. Dr. Kendall N. Houk (University of California, Los Angeles, USA)
Theory and Modeling of Stereoselective Organic Reactions
17:15 h, Hörsaal C2, Wilhelm-Klemm-Str. 6

Montag, 04.05.2015: Prof. Dr. Frank Neese (MPI für Chem. Energiekonversion Mülheim a. d. Ruhr, Deutschland)
New Insights into the Key Reaction of Photosynthesis: Structure and Mechanism of the Water-Oxidizing Manganese Cluster
in Photosystem II

17:15 h, Hörsaal C2, Wilhelm-Klemm-Str. 6

Donnerstag, 16.04.2015: Prof. Dr. Franziska Schoenebeck (RWTH Aachen, Deutschland)
Adventures in Organometallic Catalysis - Computation and Experiment
17:15 h, Hörsaal C2, Wilhelm-Klemm-Str. 6

09.03.-11.03.2015: Workshop / KonferenzFew Newlogo 157-120

The 2015 CMTC workshop on "Computing free energy across disciplines:from method development to applications".

(Hörsaal S10 im Schloss der WWU)

Freitag, 27.02.2015: Assoc.-Prof. Dr. U. Deva Priyakumar (Indian Institute for Information Technology Hyderabad, Indien)
Thermal and Chemical Perturbations on Mechanical Stability of Proteins.
10:15h, Seminarraum W 328 (AC/PC II), Corrensstr. 28-30

Freitag, 06.02.2015: Prof. Dr. Carmen Herrmann (Universität Hamburg, Deutschland)
Theoretical Description of  Mechanical Properties and Switching Behaviour of Molecular Junctions
10.15h, Hörsaal O1, Wilhelm-Klemm-Str. 6

Donnerstag, 05.02.2015: Prof. Dr. Jeremy Harvey (KU Leuven, Belgien)
Reaction mechanisms in solution: from simple atom abstraction to hydroformylation catalysis
17:15 h, Hörsaal C2, Wilhelm-Klemm-Str. 6

Mittwoch, 04.02.2015: Prof. Dr. Carmen Herrmann (Universität Hamburg, Deutschland)
Charge and Spin Transport Through Molecular Junctions (SFB858-Ringvorlesung)
16.15h, Hörsaal C2, Wilhelm-Klemm-Str. 6

26.01.2015: 1st Münster-Twente-Minisymposium on Multiscale Theory and Computation
10:00 h - 13:00 h, Hörsaal O1, Wilhelm-Klemm-Str. 6

  • Stefan Luding (University of Twente, NL):
    From discrete particles to continuum theory - Multiscale mechanics for fluids and solids
  • Vlad Cojocaru (MPI für Molekulare Biomedizin, Münster / D):
    Cooperativity and allostery in protein-DNA recognition: insights from molecular simulations
  • Wouter den Otter (University of Twente, NL):
    Coarse-grained simulations of protein aggregation
  • Wim Briels (University of Twente, NL):
    Momentum conserving Brownian Dynamics simulations of soft matter
  • Uwe Thiele (Institute for Theoretical Physics, WWU Münster / D):
    Parameter passing from microscopic (MD, DFT) to mesoscopic models of capillarity - the determination of binding potentials
  • Bernard Geurts (University of Twente, NL and Eindhoven University of Technology, NL):
    Simulation of flow in complex domains



18.11.2014: Dr. Antonia Mey (FU Berlin, Deutschland)
From Markov State models to transition based equilibrium estimators:
A systematic approach to analyse molecular dynamics simulations
16:30h, Seminarraum 222, Institut für Angewandte Physik, Corrensstr. 2

04.11.2014: Dr. Hender Lopez (University College Dublin, Irland)
Coarse-grained simulation of nanoparticle-protein interactions
16:30h, Seminarraum 222, Institut für Angewandte Physik, Corrensstr. 2

24.10.2014: CMTC-MinisymposiumTheoretical Chemistry: Perspectives in Industry & Academia
14:00 h, Hörsaal O1, Wilhelm-Klemm-Str. 6

............. 14:00h











Opening Remarks

Dr. Michael Stöcker (SINTEF, Oslo)
Nanoporöse Katalysatoren in der Bioraffinerie

Prof. Dr. Gerrit Schüürmann (Helmholtz Centre for Environmenal Research, Leipzig, and TU Bergakademie Freiberg)
Chemie und Toxikologie: Alternative Methoden zur Identifizierung und Vorhersage molekularer Schadwirkungsmechanismen

Coffee Break

Prof. Dr. Christoph van Wüllen (Uni Kaiserslautern)
Magnetic anisotropy through cooperativity in multinucl. transition metal complexes: boosting the anisotropy
by heavy-element 'spin-½' centers

Dr. Jörg Bentzien (Boehringer Ingelheim Pharmaceuticals, Inc.)
In Silico Predictions of Genotoxicity:The Nitrenium Hypothesis and Experiences with Crowd Computing"

Dr. Hubert Kuhn (CAM-D Technologies, Essen)
Molekulare Fragment-Dynamik: eine neue mesoskopische Methode zur Simulation von Tensiden, Polymeren
und Nanopartikeln

Coffee Break

Dr. Marcus Böckmann (Uni Münster)
Applied Theoretical Chemistry: Photoswitchable Smart Materials

Dr. habil. Jens Dreyer (FZ Jülich)
Large-scale ab initio simulations of biological systems

Pd Dr. Henning Friege (N3, Voerde)
Ressourcenmanagement - technische, naturwissenschaftliche und ökonomische Ansätze

Closing Remarks

22.10.2014: Prof. Dr. Nisanth Nair (Indian Institute of Technology Kanpur, Indien)
High Performance Computing in the modeling of Complex Catalytic Reactions: Developments and Applications
11:15h, Hörsaal O1, Wilhelm-Klemm-Str. 6

08.10.2014: Prof. Dr. Modesto Orozco (University of Barcelona, Spanien)
Learning from chromatin structure and function from simulations
15:00h, Auditorium des MPI für Molekulare Biomedizin, Röntgenstrasse 20

11.09.2014: Prof. Dr. Peter Harrowell (University of Sydney, Australia)
The Influence of Favoured Local Structures on the Properties of Liquids and Solids
10:00h, Seminarraum W328, Corrensstr 28-30

03.09.2014: Dr. Andreas Trügler (Universität Graz, Österreich)
Plasmonics with Metallic Nanoparticles: Theory and Simulation
10:15h, Hörsaal O1, Wilhelm-Klemm-Str. 6

26.08.2014: Dr. Djurre de Jong-Bruinink (WWU Münster, Deutschland)
Coarse Grain MD Simulations using the Martini Model
13:00h, Hörsaal O1, Wilhelm-Klemm-Str. 6

13.08.2014: Prof. Dr. Stefan Grimme (Universität Bonn, Deutschland)
A general quantum mechanically derived force field for molecules and condensed phase simulations
14:15h, Hörsaal O1, Wilhelm-Klemm-Str. 6

21.07.2014: Prof. Dr. Stefan Estreicher (Texas Tech University, USA)
Thermal phonons and defects in semiconductors
10:15h, Seminarraum 619, Institut für Materialphysik, Wilhelm-Klemm-Str. 10

16.07.2014: Prof. Dr. Rebecca Wade (Universität Heidelberg und HITS gGmbH, Deutschland)
From Protein Diffusion to Protein Assembly: Putting Simulation and Experiment together
16:15 h, Hörsaal C2, Wilhelm-Klemm-Str. 6

10.07.2014: Prof. Dr. Dmitry Bedrov (University of Utah, USA)
Ionic liquids at charged surfaces and inside nanoporous electrodes: Insight from molecular dynamics simulations
11:15 h, Seminarraum W428, Institut für Physikalische Chemie, Corrensstr. 30

12.06.2014: Dr. Richard L.C. Vink  (Universität Göttingen, Germany)
Lateral Domain Formation in Lipid Bilayers: Effects of the Cytoskeleton
14:15 h, Hörsaal C2, Wilhelm-Klemm-Str. 6

27.05.2014: Prof. Dr. Rodney Bartlett  (Universiy of Florida, Gainesville, U.S.A.)
The Evolution of the Gold Standard in Quantum Chemistry: Coupled-Cluster Theory and its Applications
15:15 h, Hörsaal O1, Wilhelm-Klemm-Str. 6

20.05.2014: Dr. Benjamin Bouvier (Institut de Biologie et Chemie des Proteines, Lyon, France)
Insights into biomolecular recognition from molecular simulations
11:00 h, Seminarraum des Max Planck Institutes für molekulare Biomedizin, (Hauptgebäude, Erdgeschoss), Röntgenstrasse 20

30.04.2014: Prof. Dr. Bernd Meyer (Universität Erlangen, Deutschland)
Exploring chemical reactions at the solid/liquid interface
10:15 h, Hörsaal Angewandte Physik, Corrensstr. 2 (Achtung, Zeit- und Raumänderung!!)

14.04.2014: Prof. Dr. Sason Shaik (The Hebrew University, Israel)
Exchange-Enhanced Reactivity: A New Theory of Bioinorganic Chemistry
17:15 h, Hörsaal C2, Wilhelm-Klemm-Str. 6

20.03.2014: CMTC-Minisymposium
14:00 h, Hörsaal C2, Wilhelm-Klemm-Str. 6

  • Prof. Dr. Mario Ohlberger (Institute for Computational and Applied Mathematics, WWU):
    Multiscale methods and model reduction for electrochemical applications
  • Prof. Dr. Hartmut Bracht (Institut für Materialphysik, WWU):
    Ion Beam Induced Mixing, Atomic Mass and Heat Transport in Semiconductor Nanostructures
  • Oscar Diaz Arado (AG Fuchs, Physikalisches Institut, WWU):
    Study of chemical reactions directly a ta metal surface
  • Prof. Dr. Tillmann Kuhn (Institut für Festkörpertheorie, WWU):
    Micromagnetic simulation of spin-torque nano-oscillators
  • Dr. Saeed Amirjalayer (Grenzflächenphysik, Physikalisches Institut, WWU):
    Multiscale simulations of porous materials

29.01.2014: Prof. Dr. Claudia Filippi (University of Twente, Niederlande)
Predictive calculations of excited states: A mirage?
16:15 h, Hörsaal O1, Wilhelm-Klemm-Str. 6



27.11.2013: PD Dr. Udo Höweler (CHEOPS Molecular Modeling, Deutschland)
The Ella Cinder Technique - Molecular Modeling in a Commercial Setting
17:15 h, Hörsaal O1, Wilhelm-Klemm-Str. 6

21.11.2013: Dr. Tell Tuttle (University of Strathclyde, Glasgow, UK)
Organic Super-Electron-Donors: Initiators in Transition Metal-Free Haloarene-Arene Coupling
17:15 h, Raum C2, Hörsaalgebäude, Wilhelm-Klemm-Str. 6

19.11.2013: Dr. Tell Tuttle (University of Strathclyde, Glasgow, UK)
Computational Insights into Peptide Self-Assembly
16:15 h, Raum O1, Hörsaalgebäude, Wilhelm-Klemm-Str. 6

24.10.2013: Ass.-Prof. Dr. Daisuke Yokogawa (Nagoya University, Japan)
Theoretical study on solution chemistry using statistical mechanics
17:15 h, Hörsaal C2, Wilhelm-Klemm-Str. 6

23.10.2013: Ass.-Prof. Dr. Daisuke Yokogawa (Nagoya University, Japan)
Hybrid methods between QM and solvation theories
16:15 h, Hörsaal O1, Wilhelm-Klemm-Str. 6

22.10.2013: Ass.-Prof. Dr. Daisuke Yokogawa (Nagoya University, Japan)
Solvation structure around protein (Ringvorlesung)
16:15 h, Hörsaal O1, Wilhelm-Klemm-Str. 6

08.-11.10.2013: Konferenz Excited States and Complex Environments
(Freiherr-vom-Stein-Haus der WWU)

18.09.2013: Dr. Jacob Overgaard (Aarhus University, Dänemark)
Charge density studies and wavefunction refinement
17:15 h, Hörsaal C2, Wilhelm-Klemm-Str. 6

16.07.2013: Minisymposium des CMTC
14:45 h, Hörsaal C2, Wilhelm-Klemm-Str. 6

  • Prof. Dr. Walter Thiel (MPI für Kohlenforschung, Mülheim, Deutschland):
    Multiscale Methods: QM/MM Studies of Enzymatic Reactions
  • Dr. Jörg Behler (Ruhr-Universität Bochum, Deutschland):
    High-Dimensional Neural Network Potentials for Large-Scale Simulations of Molecules, Solids and Surfaces
  • Dr. habil. Fatollah Varnik (Ruhr-Universität Bochum und MPI für Eisenforschung, Düsseldorf, Deutschland):
    Fluctuating Non-Ideal Fluid Lattice Boltzmann Method: A Route to Bridge the Gap between Nano- and Mesoscale Modeling of Fluids

20.06.2013: Prof. Dr. Christine Peter (MPI für Polymerforschung, Mainz, Deutschland)
Multiscale Simulations of Organic/Inorganic Hybrid Systems
11:15 h, Raum W428, AC/PC II, Corrensstrasse 28

11.06.2013: Prof. Dr. Marcel Nooijen (University of Waterloo, Canada)
Multireference Equation of Motion Coupled Cluster Theory with Applications to Molecular Spectroscopy
11:15 h, Hörsaal A1, Wilhelm-Klemm-Str. 6

10.04.2013: Prof. Dr. Tom Ziegler (Calgary, Canada)
Constricted Variational Density Functional Theory - a new DFT Approach to the Study of Excited States
17:15 h, Hörsaal C2, Wilhelm-Klemm-Strasse 6

14.01.2013: Prof. Dr. Andreas Dreuw (Universität Heidelberg, Deutschland)
Excited Electronic States of Large Molecules: a Challenge to Electronic Structure Theory
17:15 h, Hörsaal C2, Wilhelm-Klemm-Strasse 6