Archive

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2017

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

Monday, September 4, 2017: Prof. Dr. Ulrich Hohenester (Karl-Franzens-University Graz, Austria)
Probing plasmon and phonon polaritons using electrons
14:15 h, Seminar room 718, Wilhelm-Klemm-Str. 10

Thursday, April 20, 2017: Prof. Dr. Stuart A. MacGregor (Heriot-Watt University of Edinburgh, UK)
Adventures in C-H activation using Computational Chemistry
17:15 h, Lecture Hall C2, Wilhelm-Klemm-Str. 6

Monday, January 16, 2017: Prof. Dr. Daniel Sebastiani (Martin Luther University of Halle-Wittenberg, Germany)
Vibrational Circular Dichroism in the Condensed Phase from First Principles
15:15 h, Seminar room W428, Corrensstr. 28/30


2016

Thursday, November 24, 2016: Jun.-Prof. Dr. Doris Reiter (University of Münster, Germany)
Light-Matter-Interaction in Metal and Semiconductor Nanostructures
14:00 h, Seminar room W428, Corrensstr. 28/30

Monday, May 23, 2016: Prof. Dr. Simon Bernèche (University of Basel, Switzerland)
Exploring novel molecular mechanisms in biological channels and transporters using free energy simulations
15:00 h, Seminar room of the Max Planck Institute for Molecular Biomedicine, Röntgenstr. 20

Wednesday, March 16, 2016: Dr. Pawel Rodciewicz (University of Bialystok, Poland)
Sulfur mustard in the gas phase and water solution: interplay between intra- and intermolecular hydrogen bonds
10:00 h, Seminar room IG1-718, Wilhelm-Klemm-Str. 10

Wednesday, January 13, 2016: Prof. Dr. Clémence Corminboeuf (EPFL Lausanne, Switzerland)
Computational Organic Chemistry using Original Electronic Structure Approaches
16:15 h, Lecture Hall C2, Wilhelm-Klemm-Str. 6

Wednesday, January 06, 2016: Prof. Dr. Michele Pavanello (Rutgers University Newark, USA)
Nonlocal Kinetic Energy Potentials by Functional Integration: An interactive seminar
13:15 h, Seminar room 423, OC, Corrensstr. 40

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2015

Thursday, November 19, 2015: Prof. Dr. Paul Ayers (McMaster University Hamilton, Canada)
Learning New, and Old, Chemical Concepts
17:15 h, Lecture Hall C2, Wilhelm-Klemm-Str. 6

Wednesday, November 18, 2015: Prof. Dr. Paul Ayers (McMaster University Hamilton, Canada)
Mean-Field Methods for Electron Pairs:
Some New Twists on an Old Approach to Strong Electron Correlation
(SFB lecture)
16:15 h, Lecture Hall C2, Wilhelm-Klemm-Str. 6

Wednesday, October 28, 2015: Prof. Dr. Lars Schäfer (Ruhr University Bochum, Germany)
Hybrid All-Atom/Coarse-Grained Simulations of Biomolecules: How Fast, How Accurate?
13:15 h, Lecture Hall O1, Wilhelm-Klemm-Str. 6

Thursday, October 15, 2015: Prof. Dr. Peter Schwerdtfeger (Massey University Auckland, New Zealand)
Playing with Hexagons and Pentagons – The Wonderful World of Fullerenes
17:15 h, Lecture Hall C2, Wilhelm-Klemm-Str. 6

Thursday, October 01, 2015: Dr. Alex H. de Vries (University of Groningen, Netherlands)
Hybrid classical mechanics atomistic and coarse-grained models: plenty of challenges!
14:15 h, Seminar Room W427, Corrensstr. 28/30

Friday, July 03, 2015: Ass.-Prof. Dr. Rosa E. Bulo (Utrecht University, Netherlands)
FlexMD: Flexibility with Adaptive QM/MM
11:15 h, Lecture Hall O1, Wilhelm-Klemm-Str. 6

Wednesday, June 17, 2015: Prof. Dr. Aditya N. Panda (Indian Institute of Technology Guwahati, India)
Unraveling the mechanisms in atom+diatom reaction systems
14:15 h, Seminar Room 718, IG1 Physik (7. floor), Wilhelm-Klemm-Str. 10

Monday, June 08, 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, Seminar Room 423, OC, Corrensstr. 40

Tuesday, June 02, 2015: 2nd Twente-Münster Mini-Symposium on "Multi-Scale Theory and Computational Science
09.55h - 13.00h., University of Twente/Netherlands, Zuidhorst building, Room ZH 286
(for directions email cmtc@uni-muenster.de)

  • Andreas Heuer (WWU, Institute for Physical Chemistry):
    Understanding structure formation in lipid membranes via computer simulations
  • Michael Rohlfing (WWU, Institute for Solid State Theory):
    Electronic Excitation of Condensed Matter: electrons, holes, excitons, and their ab-initio description
  • Christian Himpe (WWU, Institute for Computational and Applied Mathematics, group of Prof. Ohlberger):
    Model Reduction for Parameterized Systems
  • Marwin Segler (WWU, Institute for Organic Chemistry, group of 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, institute for theoretical Physics):
    Control and selection of spatio-temporal patterns in dynamic self-assembly systems

Thursday, May 07, 2015: Prof. Dr. Kendall N. Houk (University of California, Los Angeles, USA)
Theory and Modeling of Stereoselective Organic Reactions
17:15 h, Lecture Hall C2, Wilhelm-Klemm-Str. 6

Monday, May 04, 2015: Prof. Dr. Frank Neese (MPI for Chem. Energy Conversion Mülheim a. d. Ruhr, Germany)
New Insights into the Key Reaction of Photosynthesis: Structure and Mechanism of the Water-Oxidizing Manganese Cluster
in Photosystem II

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

Thursday, April 16, 2015: Prof. Dr. Franziska Schoenebeck (RWTH Aachen, Germany)
Adventures in Organometallic Catalysis - Computation and Experiment
17:15 h, Lecture Hall C2, Wilhelm-Klemm-Str. 6

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

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

(Lecture Hall S10 at the Schloss of the WWU)

Friday, February 27, 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, Seminar Room W 328 (AC/PC II), Corrensstr. 28-30

Friday, February 06, 2015: Prof. Dr. Carmen Herrmann (Universität Hamburg, Germany)
Theoretical Description of  Mechanical Properties and Switching Behaviour of Molecular Junctions
10.15h, Lecture Hall O1, Wilhelm-Klemm-Str. 6

Thursday, February 05, 2015: Prof. Dr. Jeremy Harvey (KU Leuven, Belgium)
Reaction mechanisms in solution: from simple atom abstraction to hydroformylation catalysis
17:15 h, Lecture Hall C2, Wilhelm-Klemm-Str. 6

Wednesday, February 04, 2015: Prof. Dr. Carmen Herrmann (Universität Hamburg, Germany)
Charge and Spin Transport Through Molecular Junctions (SFB858-Ringvorlesung)
16.15h, Lecture Hall C2, Wilhelm-Klemm-Str. 6

Monday, January 26, 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

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2014

Tuesday, November 18, 2014: Dr. Antonia Mey (FU Berlin, Germany)
From Markov State models to transition based equilibrium estimators:
A systematic approach to analyse molecular dynamics simulations
16:30h, seminar room 222, Institute for Applied Physics, Corrensstr. 2

Tuesday, November 04, 2014: Dr. Hender Lopez (University College Dublin, Ireland)
Coarse-grained simulation of nanoparticle-protein interactions
16:30h, seminar room 222, Institute for Applied Physics, Corrensstr. 2

Friday, October 24, 2014: CMTC-MinisymposiumTheoretical Chemistry: Perspectives in Industry & Academia
14:00h, lecture hall O1, Wilhelm-Klemm-Str. 6

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18:00h
Opening Remarks

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

Prof. Dr. Gerrit Schüürmann (Helmholtz Centre for Environmental 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

Wednesday October 22, 2014: Prof. Dr. Nisanth Nair (Indian Institute of Technology Kanpur, India)
High Performance Computing in the modeling of Complex Catalytic Reactions: Developments and Applications
11:15h, lecture hall O1, Wilhelm-Klemm-Str. 6

Wednesday, October 08, 2014: Prof. Dr. Modesto Orozco (University of Barcelona, Spain)
Learning from chromatin structure and function from simulations
15:00h, Auditorium of the MPI for Molecular Biomedicine, Röntgenstrasse 20

Thursday, September 11, 2014: Prof. Dr. Peter Harrowell (University of Sydney, Australia)
The Influence of Favoured Local Structures on the Properties of Liquids and Solids
10:00h, seminar room W328, Corrensstr 28-30

Wednesday September, 3, 2014: Dr. Andreas Trügler (University of Graz, Austria)
Plasmonics with Metallic Nanoparticles: Theory and Simulation
10:15h, lecture hall O1, Wilhelm-Klemm-Str. 6

Tuesday August 26, 2014: Dr. Djurre de Jong-Bruinink (University of Münster, Deutschland)
Coarse Grain MD Simulations using the Martini Model
13:00h, lecture hall O1, Wilhelm-Klemm-Str. 6

Wednesday, August 13, 2014: Prof. Dr. Stefan Grimme (University of Bonn, Germany)
A general quantum mechanically derived force field for molecules and condensed phase simulations
14:15h, lecture hall O1, Wilhelm-Klemm-Str. 6

Monday, July 21, 2014: Prof. Dr. Stefan Estreicher (Texas Tech University, USA)
Thermal phonons and defects in semiconductors
10:15h, seminar room 619, Institute of Materials Physics, Wilhelm-Klemm-Str. 10

Wednesday, July 16, 2014: Prof. Dr. Rebecca Wade (Heidelberg University and HITS gGmbH, Germany)
From Protein Diffusion to Protein Assembly: Putting Simulation and Experiment together
16:15 h, Lecture Hall C2, Wilhelm-Klemm-Str. 6

Thursday, July 10, 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, seminar room W428, Institut for Physical Chemistry, Corrensstr. 30

Thursday, June 12, 2014: Dr. Richard L.C. Vink  (University Göttingen, Germany)
Lateral Domain Formation in Lipid Bilayers: Effects of the Cytoskeleton
14:15 h, Lecture Hall C2, Wilhelm-Klemm-Str. 6

Tuesday, May 27, 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, Lecture Hall 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, Seminar Room of the Max Planck Institute for Molecular Biomedicine (ground floor, main building), Röntgenstrasse 20

Wednesday, April 30, 2014: Prof. Dr. Bernd Meyer (University of Erlangen, Germany)
Exploring chemical reactions at the solid/liquid interface
10:15h, Lecture Hall Applied Physics, Corrensstr. 2 (caution, time and place have changed!!!)

Monday, April 14, 2014: Prof. Dr. Sason Shaik (The Hebrew University, Israel)
Exchange-Enhanced Reactivity: A New Theory of Bioinorganic Chemistry
17:15 h, Lecture Hall C2, Wilhelm-Klemm-Str. 6

Thursday, March 20, 2014: CMTC-Minisymposium
14:00 h, Lecture Hall 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 (Institute for material physics, WWU):
    Ion Beam Induced Mixing, Atomic Mass and Heat Transport in Semiconductor Nanostructures
  • Oscar Diaz Arado (AG Fuchs, Physical Institute, WWU):
    Study of chemical reactions directly a ta metal surface
  • Prof. Dr. Tillmann Kuhn (Institute for solid state theory, WWU):
    Micromagnetic simulation of spin-torque nano-oscillators
  • Dr. Saeed Amirjalayer (Interface physics, Physical Institute, WWU):
    Multiscale simulations of porous materials

Wednesday, January 29, 2014: Prof. Dr. Claudia Filippi (University of Twente, Netherlands)
Predictive calculations of excited states: A mirage?
16:15 h, Lecture Hall O1, Wilhelm-Klemm-Str. 6

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2013

Wednesday, November 27, 2013: PD Dr. Udo Höweler (CHEOPS Molecular Modeling, Germany)
The Ella Cinder Technique - Molecular Modeling in a Commercial Setting
17:15 h, Lecture Hall O1, Wilhelm-Klemm-Str. 6

Tuesday, November 19, 2013: Dr. Tell Tuttle (University of Strathclyde, Glasgow, UK)
Computational Insights into Peptide Self-Assembly
16:15 h, Lecture Hall O1, Wilhelm-Klemm-Str. 6

Thursday, October 24, 2013: Ass.-Prof. Dr. Daisuke Yokogawa (Nagoya University, Japan)
Theoretical study on solution chemistry using statistical mechanics
17:15 h, Lecture Hall C2, Wilhelm-Klemm-Str. 6

Wednesday, October 23, 2013: Ass.-Prof. Dr. Daisuke Yokogawa (Nagoya University, Japan)

Hybrid methods between QM and solvation theories
16:15 h, Lecture Hall O1, Wilhelm-Klemm-Str. 6

Tuesday, October 22, 2013: Ass.-Prof. Dr. Daisuke Yokogawa (Nagoya University, Japan)

Solvation structure around protein (Ringvorlesung)
16:15 h, Lecture Hall O1, Wilhelm-Klemm-Str. 6

October 08.-11, 2013: Conference Excited States and Complex Environments
(Freiherr-vom-Stein-Haus der WWU)

Wednesday, September 18, 2013: Dr. Jacob Overgaard (Aarhus University, Denmark)
Charge density studies and wavefunction refinement
17:15 h, Lecture Hall C2, Wilhelm-Klemm-Str. 6

Tuesday, July 16, 2013: CMTC Minisymposium
14:45 h, Lecture Hall C2, Wilhelm-Klemm-Str. 6

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

Thursday, June 20, 2013: Prof. Dr. Christine Peter (MPI für Polymerforschung, Mainz, Germany)
Multiscale Simulations of Organic/Inorganic Hybrid Systems
11:15 h, Seminar room W428, AC/PC II, Corrensstrasse 28

Thursday, June 11, 2013: Prof. Dr. Marcel Nooijen (University of Waterloo, Canada)
Multireference Equation of Motion Coupled Cluster Theory with Applications to Molecular Spectroscopy
11:15 h, Lecture Hall A1, Wilhelm-Klemm-Str. 6

Wednesday, April 10, 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, Lecture Hall C2, Wilhelm-Klemm-Strasse 6

Monday, January 14, 2013: Prof. Dr. Andreas Dreuw (University of Heidelberg, Germany)
Excited Electronic States of Large Molecules: a Challenge to Electronic Structure Theory
17:15 h, Lecture Hall C2, Wilhelm-Klemm-Strasse 6

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