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Department of Chemistry Jürg Hutter

Talks & Posters

Talks & Posters

Presented by members of Professor Hutter's group

2022

  • Jürg Hutter, 06.2022: Quantum Chemistry Methods for Materials Science, Lausanne, Switzerland, Invited talk: Double-Hybrid Density Functionals: Energy, Forces, Stress Tensor in Condensed Phase Simulations.
  • Anna Hehn, 11.2022: BETQS 2022 Workshop, virtual, Talk: Towards efficient excited-state dynamics for periodic systems. 
  • Anna Hehn, 08.2022: Virtual International Seminar on Theoretical Advancements (VISTA), virtual, Talk: Towards efficient excited-state dynamics with hybrid functional accuracy for large-scale periodic systems.
  • Anna Hehn, 06.2022: First-principles Modelling of Defects in Solids, Zurich, Switzerland, Talk: Towards efficient excited-state dynamics for periodic systems.
  • Augustin Bussy, 09.2022: SCS Fall Meeting, Zurich, Switzerland, Poster: Efficient linear-response TDDFT implementation for core-level spectroscopy of large and periodic systems.
  • Augustin Bussy, 08.2022: PSI-K Conference, Lausanne, Switzerland,Poster: Efficient linear-response TDDFT implementation for core-level spectroscopy of large and periodic systems.
  • Augustin Bussy, 06.2022: PASC22 Conference, Basel, Switzerland, Poster: Enabling Ab-Initio Molecular Dynamics at the Exascale with the CP2K Software Package.
  • Augustin Bussy, 04.2022: Marvel phase 2 closing event, Lausanne, Switzerland, Talk: Gradients and stress tensor for periodic systems using double-hybrid functional.
  • Beliz Sertcan, 09.2022: SCS Fall Meeting, Zurich, Switzerland, Poster: Excited-State Properties for Extended Systems: Efficient Hybrid Density Functional Methods.
  • Beliz Sertcan, 08.2022: CAMD Summer School, Helsingør, Denmark, Poster: Toward absorption and fluorescence spectroscopy for large-scale applications.
  • Beliz Sertcan, 01.2022: CECAM MolSim, virtual, Poster: Kinetic trapping of noble gases in metal-organic frameworks.
  • Maria Bilichenko, 08.2022: PSI-K Conference, Lausanne, Switzerland, Poster: Osmotic transport at aqueous interfaces with two dimensional materials from first principles.
  • Maria Bilichenko, 08.2022: CAMD Summer School, Helsingør, Denmark, Poster: Osmotic transport at aqueous interfaces with two dimensional materials from first principles.
  • Maria Bilichenko, 07.2022: New frontiers in liquid matter, Paris, France, Poster: Osmotic transport at aqueous interfaces with two dimensional materials from first principles.
  • Maria Bilichenko, 06.2022: First-principles modeling of defects in solids, Zurich, Switzerland, Poster: Osmotic transport at aqueous interfaces with two dimensional materials from first principles.
  • K. Ohno, Hiroko Satoh, T. Iwamoto, H. Tokoyama, 09.2022: 16th Annual Meeting of Japan Society for Molecular Science 2022, Yokohama, Japan, Talk: Quantum chemical exploration of molecular structures and reaction processes: C6H6.
  • Vincenz-Maria Steiner, A. Athanasakoglou, K. Fenner, Jürg Hutter, Hiroko Satoh, 09.2022: SCS Fall Meeting, Zurich, Switzerland, Poster: Computational Study on Multicopper Oxidase-mediated Biotransformations.

2021

2020

  • Jinggang Lan, 08.2020: SCS Fall Meeting, virtual, Talk: Ionization of Water as an Effect of Quantum Delocalization at Aqueous Electrode Interfaces. 
  • Jürg Hutter, 11.2020: University of Cambridge Theoretical Chemistry Seminar, virtual, Talk: Wavefunction based correlation methods for molecular condensed phase systems.
  • Jürg Hutter, 10.2020: 4th Digital Chemistry Seminar UZH-NII, virtual, Talk: Machine learning atomistic interaction potentials.
  • Augustin Bussy, 09.2020: NCCR MARVEL Review and Retreat, virtual, Talk: Efficient ab-initio X-ray photoelectron spectroscopy method for large molecular systems.
  • Augustin Bussy, 06.2020: NCCR MARVEL Junior Seminar, virtual, Talk: TDDFT for X-ray absorption spectroscopy: efficient implementation and GW corrections.
  • Hiroko Satoh, 03.2020: The 100th Annual Meeting of The Chemical Society of Japan, virtual, Talk: Quantum Chemical Exploration of Isomers and Reaction Channels of Amino Acid Molecules.  
  • Hiroko Satoh, 09.2020: Symposium for Reaction Path Search (SRPS), virtual, Talk: Quantum Chemical Exploration of Isomers of Amino Acid Molecules: Glycine.
  • Beliz Sertcan, 08.2020: SCS Fall Meeting, virtual, Poster: Benchmarking Tight-Binding Predictions for Metal-Organic Frameworks.
  • Anna Hehn, 08.2020: SCS Fall Meeting, virtual, Poster: Excited-state properties for semi-empirical tight binding.
  • Vladimir Rybkin, 08.2020: SCS Fall Meeting, virtual, Talk: Simulating the Ghost: Quantum Dynamics of Solvated Electron.
  • Vladimir Rybkin, 01.2020: Workshop on "Total Energy and Force Methods", San Sebastian, Spain, Poster: Density functional embedding theory in gaussian and plane waves formalism.

2019

  • Hiroko Satoh, 03. 2019: The 99th Annual Meeting of The Chemical Society of Japan, Kobe, Japan, Talk: Exploration of New Hydrocarbon Structures: PAH Dimers.  
  • Hiroko Satoh, 09. 2019: Annual Meeting of Japan Society for Molecular Science 2019, Nagoya, Japan, Talk: Quantum chemical exploration of new molecules: structure and stability of polymerized polycyclic aromatic hydrocarbons.
  • Hiroko Satoh, 11. 2019: C4 Meeting, Rüschlikon, Switzerland, Talk: RMapProject: Open-access Reaction Route Database and their Analytical Tools.
  • Hiroko Satoh, 11. 2019:  C4 Meeting, Rüschlikon, Switzerland, Talk: Three-Dimensional Molecular Classification and Search with General Root Mean Square Deviation (G-RMSD).
  • Hiroko Satoh, 02. 2019: Spring Meeting of Swiss Association of Computational Chemists, Geneva, Switzerland, Poster: Reactivity of Carbon Allotrope Prism C20. 
  • Hiroko Satoh, 09. 2019: Small Molecule NMR Conference, Porto, Portugal, Poster: Enhancement and Evaluation of CAST/CNMR Database Focused on Diterpenoids.
  • Yasmine Al-Hamdani, 21.06.2019: 14th MolCh Surf Meeting 2019, Bern, Switzerland, Talk: Establishing reference adsorption energies in low dimensional materials using computational methods
  • Yasmine Al-Hamdani, Giacomo Melani, Jinggang Lan, 21.06.2019: WE-Heraeus Seminar on "Operando surface science – Atomistic insights into electrified solid/liquid interfaces", Physikzentrum Bad Honnef, Germany, Poster: Computational Materials Science at the University of Zurich
  • Patrick Seewald, 13.07.2019: PASC19 Conference, Zurich, Switzerland, Poster: DBCSR: A Library for Sparse Linear Algebra
  • Vladimir Rybkin, 05.06.2019: 6th C4 Workshop, University of Zurich, Switzerland, Talk: Gaussian and Plane Waves Implementations of the Density Functional Embedding Theory
  • Tiziano Müller, 12.12.2019: AiiDA Coding Week 2019, Fiesch, Switzerland, Talk: AiiDA-GraphQL
  • Tiziano Müller, 13.06.2019: PASC19 Conference, Zurich, Switzerland, Talk: Emerging Fortran Software Architecture Patterns in Open Source HPC Applications
  • Tiziano Müller, 13.03.2019: CP2K Workshop, Ghent, Belgium, Talk: CP2K: Automation, Scripting, Testing
  • Ilia Sivkov, 25-27.10.2019, IEEE Sibircon 2019, Ekaterinburg, Russia, Proceedings Papers: DBCSR: A Library for Dense Matrix Multiplications on Distributed GPU-Accelerated Systems 
  • Ilia Sivkov, 10-13.09.2019, ParCo2019, Prague, Czech Republic, Proceedings Papers: DBCSR: A Blocked Sparse Tensor Algebra Library
  • Anna Hehn, 06.09.2019,  SCS Fall Meeting, Zurich, Switzerland, Talk: Calculating electronic excitation spectra for large-scale applications
  • Gabriele Tocci, 19.07.2019, Ice group workshop, International Materials Simulation Workshop, York, UK, Talk: Nonlinear light scattering from atomistic simulations
  • Gabriele Tocci, 12.02.2019, Conference Towards Reality in Nanoscale Materials X, Levi, Finland, Talk: On slip and diffusion of water confined between two-dimensional materials from ab initio molecular dynamics
  • Gabriele Tocci, 06.09.2019, SCS Fall Meeting, Zurich, Switzerland, Poster: On water slip and diffusion under confinement from ab initio molecular dynamics
  • Gabriele Tocci, 18.07.2019: Department Seminar, University of Cambridge, UK, Talk: Water slippage confined between two-dimensional materials from ab initio molecular dynamics
  • Augustin Bussy, 10-12.09.2019: 1st CONEXS Summer School, Newcastle University, UK, Talk: Linear-Response Time-Dependent Density Functional Theory for X-Ray Absorption Spectroscopy in CP2K
  • Augustin Bussy, 30.09.2019, Applied mathematics and machine learning perspectives on Big Data Problems in Computational Sciences, Mainz, Germany, Poster: Implementation of linear-response TDDFT for X-ray absorption spectroscopy in CP2K
  • Augustin Bussy, 06.09.2019, SCS Fall Meeting, Zurich, Switzerland, Poster: Implementation of linear-response TDDFT for X-ray absorption spectroscopy in CP2K
  • Augustin Bussy, 05-06.09.2019, NCCR MARVEL Review and Retreat, Lausanne, Switzerland, Poster: Advanced electronic structure methods for nanoporous materials properties calculations
  • Frederick Stein, 05-06.09.2019, NCCR MARVEL Review and Retreat, Lausanne, Switzerland, Poster: Advanced electronic structure methods for nanoporous materials properties calculations
  • Frederick Stein, 01.11.2019, C4 Meeting, Zurich, Switzerland, Talk: Range-Separated Double-Hybrid Functionals for Material Sciences
  • Fernanda Nunes, 10-12.09.2019: 1st CONEXS Summer School, Newcastle University, UK, Talk: Density Functional Theory and X-ray Absorption Spectroscopy
  • Michela Pauletti, 04.07.2019: Doktorandentag of the University of Zurich, Zurich, Switzerland, Poster: Properties of liquid systems: Force Field and beyond .
  • Michela Pauletti, 08-10.07.2019: EPFL, Summer School, Advanced Electronic Structure Methods in Condensed Matter Physics, Lausanne, Switzerland, Poster: Properties of liquid systems: Force Field and beyond. 
  • Michela Pauletti, 07.01.2019: Spring Meeting of Swiss Association of Computational Chemists, Geneva, Switzerland, Poster: Properties of liquid systems: Force Field and beyond. 
  • Jinggang Lan, 22.10.2019: WaterEurope: Multiscale simulations and coarse-grained models for water and aqueous systems, Lausanne, Switzerland, Poster: Ionization of Water as an Effect of Quantum Delocalization at Aqueous Electrode Interfaces
  • Jinggang Lan, 31.05.2019: Theoretical Chemistry and Computational Modeling: 20 years promoting Excellence in Science, Donostia, Spain, Poster: Water-Metal Interfaces from Ab-initio Molecular Dynamics
  • Jinggang Lan, 17.01.2019: The Fifth Competence Center for Computational Chemistry meeting, Zurich, Switzerland, Poster: Insights into the interface CO/Pt(111) with water from First-Principles Simulations
  • Jinggang Lan, 07.01.2019: Spring Meeting of Swiss Association of Computational 
    Chemists    , Geneva, Switzerland, Poster: Insights into the interface CO/Pt(111) with water from First-Principles Simulations
  • Jinggang Lan, 09.12.2019: Operando Surface Science – Atomistic Insights into 
    Electrified Solid/liquid Interfaces    , Physikzentrum Bad Honnef, Germany, Talk: Ionization of Water as an Effect of Quantum Delocalization at Aqueous Electrode Interfaces
  • Jinggang Lan, 09.07.2019: EPFL, Summer School, Advanced Electronic Structure Methods in Condensed Matter Physics, Lausanne, Switzerland, Talk: Self-ionization of water at aqueous Pt interface
  • Jinggang Lan, 07.06.2019: Mainz Materials Simulation Days, Mainz, Germany, Talk: Self-ionization of water at aqueous Pt interface
  • Jürg Hutter, 8.07.2019: EPFL, Summer School, Advanced Electronic Structure Methods in Condensed Matter Physics, Lausanne, Switzerland, Talk: Wavefunction based electron correlation methods in condensed matter simulations
  • Jürg Hutter, 9.02.2019: PRESTO International Symposium on materials informatics, Tokyo, Japan, Talk: NCCR MARVEL - Computational Materials Science

2018

2017

  • Tiziana Musso, 10.11.2017: LightChEC Symposium, University of Zurich, Switzerland, Poster: Investigation of the Adsorption of Phosphonic Acid on the Rutile TiO2(110) Surface for Water Splitting Applications
  • Jürg Hutter, 08.11.2017: CECAM Workshop on Quantum-Chemistry Methods for Materials Science, Lausanne, Switzerland, Talk: MP2, RPA and GW within the Gaussian and Plane Waves Method
  • Hiroko Satoh, Nov. 2017: The 56th Annual Meeting of the NMR Society of Japan, Tokyo, Japan, Poster: Evaluation of 13C NMR Assignments and Structures of Clerodane Diterpenoids by Using CAST/CNMR System
  • Hiroko Satoh, 14.10.2017: Symposium for Reaction Path Search 2017, Sendai, Japan, Talk: PES-Based Conformational Analysis: Automatic Deduction of Conformational Transition Networks
  • Tiziana Musso, 05.10.2017: LightChEC Meeting, University of Zurich, Switzerland, Talk: Solid/Liquid Interfaces: Bands Alignment
  • Alfio Lazzaro, 12.09.2017: ParCO17, Bologna, Italy, Talk: Porting of the DBCSR Library for Sparse Matrix-Matrix Multiplications to Intel Xeon Phi Systems
  • Hiroko Satoh, 09.09.2017: The 61th Symposium on the Chemistry of Terpenes Essential Oils and Aromatics, Kanazawa, Japan, Poster: Structural Revision of Prenylated Phenols by Using CAST/CNMR System
  • Tiziano Müller, 07.09.2017: NCCR MARVEL Review and Retreat 2017, EPFL, Lausanne, Switzerland, Poster: Assessment of CP2K for Solid State Calculations (Updated)
  • Hiroko Satoh, 27.08.2017: WATOC2017, Munich, Germany, Poster: The Global Reaction Route Map DB and QM-Based Conformational Search
  • Tiziana Musso, 21.08.2017: STC Big Data in Chemistry Conference, University of Basel, Switzerland, Poster: Investigation of the Adsorption of Phosphonic Acid on the Rutile TiO2(110) Surface for Water Splitting Applications
  • Jan Wilhelm, Aug. 2017: Annual Meeting of the Swiss and Austrian Physical Society, Geneva, Switzerland, Talk: Electronic Levels of Linear Acenes from GW and Image Charge Models
  • Jan Wilhelm, Aug. 2017: STC Big Data in Chemistry Conference, University of Basel, Switzerland, Talk: Large-Scale Cubic-Scaling RPA Correlation Energy Calculations Using a Gaussian Basis
  • Jan Wilhelm, 13.07.2017: CP2K User Meeting 2017 on Advanced Ab-Initio MD Methods, University of Zurich, Switzerland, Talk: GW Calculations for Molecules and Solids: Theory and Implementation in CP2K
  • Tiziano Müller, 03.07.2017: CP2K User Meeting 2017, Developer Day, University of Zurich, Switzerland, Talk: Functional-Style Programming with Fortran 2003
  • Jan Wilhelm, Jul. 2017: Ludwigshafen, Germany, Invited Talk, BASF SE, Talk: From Cubic-Scaling GW Calculations to Linear Acenes
  • Jürg Hutter, 26.06.2017: PASC'17 on Still Toward First-Principles Simulations on Exascale Supercomputers, Lugano, Switzerland, Talk: Large Scale Electronic Structure Calculations with CP2K
  • Alfio Lazzaro, 26.06.2017: PASC'17, Lugano, Switzerland, Poster: DBCSR: A Sparse Matrix Multiplication Library for Electronic Structure Codes
  • Alfio Lazzaro, 26.06.2017: PASC'17, Lugano, Switzerland, Talk: Increasing the Efficiency of Sparse Matrix-Matrix Multiplication with a 2.5D Algorithm and One-Sided MPI
  • Jürg Hutter, 12.06.2017: CECAM/E-CAM Extreme-Scale State-of-the-Art Workshop, University of Barcelona, Spain, Talk: Large Scale Electronic Structure Calculations with CP2K
  • Hiroko Satoh, 08.06.2017: C4 Workshop on Computational Quantum Chemistry: Quo Vadis?, IBM-Research Laboratory, Zurich, Switzerland, Talk: PES-Based Automatic Deduction of Conformational Transition Networks at the Quantum Mechanical Level
  • Jan Wilhelm, Jun. 2017: Minisymposium Quantum Chemistry Regensburg 2017, University of Regensburg, Germany, Talk: From Cubic-Scaling GW Calculations to Linear Acenes
  • Jan Wilhelm, May. 2017: Invited Seminar Talk, EMPA, Dübendorf, Switzerland, Talk: Electronic Levels of Linear Acenes from GW and Image Charge Models
  • Tiziano Müller, 25.04.2017: NCCR MARVEL Site Visit 2017, EPFL, Lausanne, Switzerland, Poster: Assessment of CP2K for Solid State Calculations
  • Jan Wilhelm, Mar. 2017: DPG Spring Meeting, Technical University of Dresden, Germany, Talk: Large-Scale Cubic-Scaling RPA Correlation Energy Calculations Using a Gaussian Basis
  • Yeliz Gurdal, 14.02.2017: MARVEL School on Variationally Enhanced Sampling, Lugano, Switzerland, Poster: Ab-Initio Modeling of H2 Generation Using Co-Based Catalysts: The Effects to Ligand Type
  • Hiroko Satoh, 09.02.2017: SACC Spring Meeting, Modeling and Simulation in Industrial Research, Dübendorf, Switzerland, Poster: PES-Based Conformational Analysis: Automatic Deduction of Conformational Reaction Route Maps at the Quantum Mechanical Level
  • Yeliz Gurdal, 27.01.2017: 15th Swiss Snow Syposium, Saas Fee, Valais, Switzerland, Talk: Adsorption of (Co)Pyrphyrin on Au(111): The Effects of Herringbone Reconstruction and Dynamics of Metalation
  • Yeliz Gurdal, 25.01.2017: C4 Workshop, IBM-Research Laboratory, Zurich, Switzerland, Talk: Molecular Co-Based Catalysts for Generating H2 : The Effects of Ligand Type
  • Jürg Hutter, 09.01.2017: 4. CP2K UK Users Meeting, Edinburgh, United Kingdom, Talk: CP2K: Selected Developments
  • Hiroko Satoh, Jan. 2017: C4 Workshop, IBM-Research Laboratory, Zurich, Switzerland, Poster: PES-Based Conformational Analysis: Automatic Deduction of Conformational Reaction Route Maps at the Quantum Mechanical Level

2016

  • Sandra Luber, Dec. 2016: UniCat-BasCat Colloquium, Berlin, Germany, Talk: Computational investigation and design of bio-inspired catalysts for water splitting
  • Andreas Glöß, Dec. 2016: PASC 2016 Program Review, Lugano, Switzerland, Poster: PASC Materials Network: CP2K and QE
  • Jürg Hutter, 21.11.2016: Theoretical Physics Seminar, University of Konstanz, Konstanz, Germany, Talk: Structural and Dynamical Properties of Water from Density Functional and Wavefunction Methods
  • Hiroko Satoh, Nov. 2016: The 55th Annual Meeting of the NMR Society of Japan, Hiroshima, Japan, Talk: Structure Revision of Several Organic Compounds by Evaluation of 13C NMR Chemical Shifts using CAST/CNMR System
  • Yeliz Gürdal, 03.10.2016: 11th Annual Dorothy Crowfoot Hodgkin Symposium, UZH, Zürich, Switzerland, Poster: Theoretical Modeling of H2 production via Co-based catalysts
  • Jan Wilhelm, Oct. 2016: Seminar Talk, University of Regensburg, Regensburg, Germany, Talk: Cubic-scaling RPA and its potential use for GW
  • Hiroko Satoh, Oct. 2016: The 60th Symposium on the Chemistry of Terpenes Essential Oils and Aromtics (TEAC), Abashiri, Japan, Talk: Evaluation of Stereochemistry of cis-Decaline Terpenoids by CAST/CNMR System
  • Mauro Schilling, 27.09.2016: CECAM Workshop: Interface processes in photochemical water splitting: Theory meets experiment, Lausanne, Switzerland, Poster: Computational Investigation and Design of Cobalt Aqua-Complexes for Homogeneous Water Oxidation
  • Jan Wilhelm, 15.09.2016: SCS Fall Meeting, UZH, Zürich, Switzerland, Poster: GW in the Gaussian and plane-wave scheme
  • Mauro Schilling, 15.09.2016: SCS Fall Meeting, UZH, Zürich, Switzerland, Poster: Computational Investigation and Design of Cobalt Aqua-Complexes for Homogeneous Water Oxidation
  • Sebastiano Caravati, 15.09.2016: SCS Fall Meeting, UZH, Zürich, Switzerland, Poster: Second Generation Car-Parrinello MD: Application to supported nanostructures
  • Yeliz Gürdal, 15.09.2016: SCS Fall Meeting, UZH, Zürich, Switzerland, Poster: Replacing Porphyrins with Pyrphyrins: Adsorption and Metalation on Au(111)
  • Dorothea Golze, 15.09.2016: SCS Fall Meeting, UZH, Zürich, Switzerland, Poster: Local density fitting within a Gaussian and plane waves scheme
  • Jan Wilhelm, 08.09.2016: NCCR MARVEL Review and Retreat 2016, EPFL, Lausanne, Switzerland, Talk: Large-scale cubic-scaling RPA correlation energy calculations using a Gaussian basis
  • Jan Wilhelm, 08.09.2016: NCCR MARVEL Review and Retreat 2016, EPFL, Lausanne, Switzerland, Poster: Large-scale cubic-scaling RPA correlation energy calculations using a Gaussian basis
  • Jan Wilhelm, 08.09.2016: NCCR MARVEL Review and Retreat 2016, EPFL, Lausanne, Switzerland, Poster: GW in the Gaussian and plane-wave scheme
  • Tiziano Müller, 08.09.2016: NCCR MARVEL Review and Retreat 2016, EPFL, Lausanne, Switzerland, Poster: CP2K: Towards interoperability
  • Yeliz Gürdal, Sep. 2016: CECAM Workshop: Interface processes in photochemical water splitting: Theory meets experiment, Lausanne, Switzerland, Poster: Effects of Coordination Pocket on Water Reduction Mechanism of Cobalt-based Catalysts
  • Sandra Luber, Sep. 2016: Swiss Symposium and Summer School 2016: Solar Light to Chemical Energy Conversion, Les Diablerets, Switzerland, Talk: Computational investigation and design of bio-inspired water oxidation catalysts
  • Hiroko Satoh, Sep. 2016: SCS Fall Meeting, UZH, Zürich, Switzerland, Poster: PES-Based Conformational Analysis: Automatic Deduction of Conformational Reaction Route Maps at the Quantum Mechanical Level
  • Jan Wilhelm, Aug. 2016: CP2K Summer School, King’s College London, London, United Kingdom, Talk: Beyond-Hartree-Fock methods in CP2K: MP2, RPA and GW
  • Mauro Schilling, Aug. 2016: LightChEC Sommerschool, Les Diablerets, Switzerland, Poster: Computational Investigation and Design of Cobalt Aqua-Complexes for Homogeneous Water Oxidation
  • Jan Wilhelm, Jul. 2016: NCCR MARVEL Junior Retreat, Les Diablerets, Switzerland, Poster: GW in the Gaussian and plane-wave scheme
  • Yeliz Gürdal, Jul. 2016: NCCR MARVEL Junior Retreat, Les Diablerets, Switzerland, Poster: Herringbone reconstruction versus adsorption registry: which one matters more to pyrphyrin adsorption
  • Sandra Luber, Jul. 2016: Symposium, University of Regensburg, Regensburg, Germany, Talk: Computational investigation and design of biomimetic water splitting catalysts
  • Sandra Luber, Jul. 2016: Symposium for Theoretical Chemistry, Groningen, The Netherlands, Talk: Computational investigation and design of functional molecules
  • Sandra Luber, Jul. 2016: Gordon Research Conference, Biddeford, U.S.A., Talk: New approaches for vibrational spectroscopy from density functional theory-based molecular dynamics
  • Sandra Luber, Jul. 2016: Global Congress of Catalysis, Seoul, South Korea, Talk: What influences the water oxidation activity of homogeneous Co(II)-based catalysts? Computational investigation and design
  • Hiroko Satoh, Jul. 2016: Euromar 2016, Aarhus, Denmark, Poster: Structural Revision of Pyrone-related Natural Products by Using CAST/CNMR System
  • Dorothea Golze, 10.06.2016: PASC16 Conference, Lausanne, Switzerland, Talk: Local Density Fitting within a Gaussian and Plane Waves Approach: Accelerating DFT simulations
  • Andreas Glöß, 10.06.2016: PASC 2016 Conference, Lausanne, Switzerland, Talk: CP2K within the PASC Materials Network
  • Sebastiano Caravati, Jun. 2016: PASC16 Conference, Lausanne, Switzerland, Poster: Sparse Matrix Multiplication Library for Linear Scaling DFT Calculations in Electronic Structure Codes
  • Sandra Luber, Jun. 2016: Symposium for Modelling and Analysis of Complex Systems, Humboldt University, Berlin, Germany, Talk: Efficient computational approaches for the characterization and design of functional molecular systems
  • Sandra Luber, Jun. 2016: World Congress of Advanced Materials, Chongqing, China, Talk: Computational design of nature-inspired molecules for artificial water splitting
  • Sandra Luber, Jun. 2016: Seminar for theoretical chemistry, University of Heidelberg, Heidelberg, Germany, Talk: Vibrational spectroscopy for the gas and condensed phase
  • Andreas Glöß, Jun. 2016: PASC 2016 Conference, Lausanne, Switzerland, Poster: CP2K within the PASC Materials Network
  • Marcella Iannuzzi, 19.05.2016: 3rd European Workshop on Epitaxial Graphene and 2D Materials, Bergisch Gladbach, Germany, Talk: On Epitaxial Graphene and 2D Materials
  • Sandra Luber, May. 2016: Department of Chemistry Seminar, University of Geneva, Geneva, Switzerland, Talk: Going beyond the gas phase: computational approaches for liquids and homogeneous catalysis
  • Mauro Schilling, Apr. 2016: 79th Harden Conference: Oxygen Evolution and Reduction – Common Principles, Innsbruck, Austria, Poster: Computational Investigation and Design of Cobalt Aqua-Complexes for Homogeneous Water Oxidation
  • Sandra Luber, Apr. 2016: Seminar, MPI for Solid State Research, Stuttgart, Germany, Talk: Computational investigation and design of Co(II)-based water oxidation catalysts
  • Dorothea Golze, 01.03.2016: Seminar, University College, London, United Kingdom, Talk: Efficient Methods to Reduce the Complexity of the Charge Density within Density Functional Theory for Large Systems
  • Hiroko Satoh, Mar. 2016: The 96th Annual Meeting of The Chemical Society of Japan, Kyoto, Japan, Talk: Exploration of Novel Carbon Structures
  • Ralph Koitz, 12.02.2016: Seminar zur Oberflächenforschung, Universität Bonn, Bonn, Deutschland, Talk: Metal-supported Boron Nitride: Investigating Structure and Functionality with Large-Scale Simulations
  • Yeliz Gürdal, 05.02.2016: SACC Spring Meeting, Bern, Switzerland, Poster: From Porphyrins to Pyrphyrins: Adsorption Study on Au(111)
  • Yeliz Gürdal, 22.01.2016: SAOG Meeting, Fribourg, Switzerland, Talk: From Porphyrins to Pyrphyrins: Adsorption and Metalation on Au(111)
  • Dorothea Golze, 22.01.2016: Seminar, Martin-Luther-Universität, Halle-Wittenberg, Germany, Talk: Efficient Methods to Reduce the Complexity of the Charge Density within Density Functional Theory for Large Systems
  • Dorothea Golze, Jan. 2016: Total Energy and Force Methods 2016, Luxembourg, Poster: Local density fitting within a Gaussian and plane waves approach

2015

2014

2013

2012

  • Ari P Seitsonen, 4.-7.12.: International Conference on Advanced Materials for Photonics, Sensing and Energy Conversion Applications (AMPSECA 2012), El Jadida, Morocco: Oral presentation " Defect energetics in prototype solar cell material CuInSe2 "
  • Sandra Luber, 26.-30.11.: School on Numerical Methods for Materials Science Related to Renewable Energy Applications, Trieste, Italy
  • Ari P Seitsonen, 18.-19.11.: 10èmes Journées de Chimie Théoretiques et Computationelle - JCTC10, Oran, Algeria: Invited oral presentation " Solvation of flavonoids in organic solvents: Study using ab initio molecular dynamics "
  • Konstanze Hahn, 28.10-2.11.: AIChE Annual Meeting, Pittsburgh, PA, USA. Oral Presentations: 1. " First-Principles Investigation of H2O Adsorption On Ti-Doped SnO2(110) Surfaces ", 2. " Investigation of the CO2 Reaction Mechanisms On CeO2(111) and Ni/CeO2(111) Using Density Functional Theory "
  • Mandes Schönherr, 22.-23.10.: CSMZH (Graduate school) workshop " Management Skills for Leaders "
  • Marcella Iannuzzi, 24.-26.9.: Advanced Course entitled "Potential Energy Surface and Dynamics", the National Graduate School in Scientific Computing (NGSSC), Linköping Universität, Sweden: Invited lectures " ab initio MD und Free energy Calculations with MD "
  • Mandes Schönherr and Yannick Misteli, 20.-26.9.: EuroMPI 2012 Workshop, Vienna
  • Christiane Pousa Ribeiro, 20.-21.9.: CSCS User Day, Lugano: Poster presentation: " Improving Communication of Sparse Matrix-Matrix Multiplication in CP2K on Large Scale Parallel Machines "
  • Dorothea Golze, 20.-21.9.: CSCS User Day, Lugano: Poster presentation: " Implementation of image charges in QM/MM "
  • Ralph Koitz, 20.-21.9.: CSCS User Day, Lugano: Poster presentation: " DFT Studies of Hexagonal Boron Nitride on Copper Surfaces "
  • Mauro Del Ben, 20.-21.9.: CSCS User Day, Lugano: Poster presentation: " Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach "
  • Yannick Misteli, 20.-21.9.: CSCS User Day, Lugano
  • Dorothea Golze, 13.9.: Fall Meeting of the Swiss Chemical Society, Zurich: Poster presentation: " Implementation of image charges in QM/MM "
  • Mauro Del Ben, 13.9.: Fall Meeting of the Swiss Chemical Society, Zurich: Poster presentation: " Direct MP2 energy: A new implementation based on a two-level parallellisation of integral computation and transformation "
  • Ralph Koitz, 13.9.: Fall Meeting of the Swiss Chemical Society, Zurich: Poster presentation: " Hexagonal Boron Nitride on Nickel and Copper Surfaces "
  • Mandes Schönherr, 13.9.: Fall Meeting of the Swiss Chemical Society, Zurich: Poster presentation: " DFT calculations using Tree Monte Carlo "
  • Konstanze Hahn, 9.-14.9.: Energy from Sun, CECAM conference, Cagliari, Italy; Poster Presentation " Investigation of Catalytically Active Sites on CeO2-Based Photocatalysts for CO2 Conversion to Hydrocarbons "
  • Ari P Seitsonen, 9.-14.9.: Energy from Sun, CECAM conference, Cagliari, Italy
  • Mauro Del Ben, 7.9.: 41st SPEEDUP Workshop, Zurich: Poster presentation: " Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach "
  • Mandes Schönherr, 7.9.: 41st SPEEDUP Workshop, Zurich: Poster presentation: " DFT calculations using Tree Monte Carlo "
  • Ari P Seitsonen, 5.-9.9.: EMLG/JMLG Annual Meeting 2012, Eger, Hungary: Oral presentation " Solvation of flavonoids in organic solvents: Study using ab initio molecular dynamics "
  • Konstanze Hahn, 26.-30.8. Nano2012 (International Conference on Nanostructured Materials), Rhodes, Greece. Poster Presentation " Ti-doped SnO2 nanoparticles for gas sensors: First-principles investigation of H2O adsorption on TiO2-SnO2(110) solid solutions "
  • Dorothea Golze, 6.-8.8.: CSCS summer school "Introduction to Parallel Programming", Lugano
  • Ari P Seitsonen, 22.-27.7.: International conference on nanoscience and technology, Paris: Poster presentation
  • Konstanze Hahn, 1.-6.7.: International Congress on Catalysis ICC 2012, München: Poster presentation " Investigation of the CO2 reaction mechanisms on Ni-clusters deposited on CeO2(111) using density functional theory "
  • Ralph Koitz, 25.6.-6.7.: CSC Summer School in High-Performance Computing, Nuuksio, Espoo, Finland
  • Andreas Glöss, 21.-23.6.: PRACE Summer School, CSCS Lugano
  • Jürg Hutter, 20.-22.6.: Advances in Quantum Chemistry: Interfacing Electronic Structure with Dynamics, University of Minnesota, Minneapolis (MN) USA
  • Konstanze Hahn, 18.-21.6.: CECAM Workshop What about U?- Corrective approaches to DFT for strongly correlated systems, Lausanne: Poster presentation " The rare earth metal oxide CeO2 – comparison of standard DFT, DFT+U and hybrid DFT "
  • Christiane Pousa Ribeiro, 17.-20.6.: International Supercomputing Conference, Hamburg: Poster presentation: " Improving Atomistic & Molecular Simulations Performance on Parallel Machines with a Hierarchical Mapping Strategy "
  • Jürg Hutter, 11.-13.6.: SSSTC sp2 Nano templates for Molecules Workshop, Meielisalp (BE): Invited keynote lecture " Applications of Density Functional Theory in Nanoscience "
  • Ari P Seitsonen, 11.-13.6.: SSSTC sp2 Nano templates for Molecules Workshop, Meielisalp (BE): Poster " CHP molecule on the h-BN/Rh(111) nanomesh: filling the pores"
  • Yun Ding, Marcella Iannuzzi, Ralph Koitz, Ari P Seitsonen and Jürg Hutter, 11.6.: MolCH meeting, SNF Headquarters, Bern
  • Christiane Pousa Ribeiro and Andreas Glöss, 23.-25.5.: Advanced Distributed Memory Parallel Programming: MPI-2.2, MPI 3.0 and PGAS, CSCS Lugano
  • Marcella Iannuzzi, 7.5.: Car-Parrinello Molecular Dynamics (CPMD) tutorial: understanding condensed matter and molecular physics, CECAM, Lausanne: Invited lectures " Molecular Dynamics (BO, CP, constraints, thermostats) " " Rare events "
  • Yannick Misteli, 25.-26.4.: Performance-Analysen mit dem Intel VTune Amplifier XE Performance Analyser, and Optimieren von Softwareapplikationen Feldkirchen/München, Germany
  • Jürg Hutter, 12.4.: FHI Theory Seminar, Fritz-Haber-Institut, Berlin
  • Ari P Seitsonen, 9.-13.4.: Invited professor at Université de Lille 1: Seminar " Structure in 3-hydroxyflavone/methanol mixture: AIMD analysis " in " Journée de solvatation "
  • Jürg Hutter, 1.-6.4.: Challenges in Density Matrix and Density Functional Theory, Ghent, Belgium
  • Yun Ding, 29.3.: University of Lugano: Invited seminar "Investigation of Water and Phthalocyanine adsorption on h-BN/Rh(111) nanomesh"
  • Ari P Seitsonen, 11.-17.3.: 25. Symposium on Surface Science 2012
  • Christiane Pousa Ribeiro, Mandes Schönherr and Yannick Misteli, 6.-7.3.: Programming GPU Devices Using OpenACC Directives on the Cray XK6 Platform, Manno
  • Ari P Seitsonen, 17.2.: Università di Roma Tor Vergata: Invited seminar "Importance of van der Waals interactions in a condensed but disorder matter: Liquid water"
  • Ari P Seitsonen, 14.2.: University of Orsay: Invited seminar " Carbon (nano)structures on SiC(111) and Au(111) studied with density functional theory "
  • Mandes Schönherr, 6.-7.2.: 40th SPEEDUP Workshop on High-Performance Computing, University of Basel: Poster presentation "DFT calculations using Tree Monte Carlo"

2011

  • Jürg Hutter, Mandes Schönherr, Urban Borstnik, Yannick Misteli, Mauro Del Ben, 19.-20.12.: HP2C Review Meeting, Lugano: 1 oral, 3 poster presentations
  • Christiane Pousa Ribeiro, 5.-6.12.: CSCS
  • Ari P Seitsonen, 29.11.-2.12.: 1st Visegrad Symposium on Structural Systems Biology, Chateau Nove Hrady, Czech Republic: Invited oral contribution
  • Ari P Seitsonen, 21.-25.11.: First Euro-Mediterranean conference on materials and renewable energies (EMCMRE-1), Marrakech, Morocco: Invited keynote lecture "Silicene and graphene, graphene and silicene – comparisons and prospects"; poster presentation "Defect energetics in prototype energetics in prototype solar cell material CuInSe2"
  • Ari P Seitsonen, 17.-19.11.: US-Morocco Workshop on Nano-Materials and Renewable Energies, Ifrane, Morocco: Invited oral presentation "Defect energetics in prototype energetics in prototype solar cell material CuInSe2"
  • Konstanze Hahn, 28.10.: Swiss Chemical Society, Syngenta Symposium: Modern Catalysis for Sustainable Chemistry, Stein, Switzerland
  • Jürg Hutter, 26.10.: Jornada Catalana de Supercomputacio (JOCS'11), Barcelona: Oral presentation "Is there a Future for Quantum Chemistry on Supercomputers?"
  • Ari P Seitsonen, 26.-28.10.: 100 Jahre Fritz-Haber-Institut, Berlin
  • Urban Borstnik, 10.-11.10.: EESI Final International Conference, 10 – 11 October 2011, Barcelona, Spain: Oral presentation "CP2K: Algorithmic Building Blocks for the Future"
  • Ari P Seitsonen, 3.-7.10.: 11th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures (ACSIN11), St Peterburg, Russia: Oral presentation "Edges of graphene nanoribbons with adsorbates", poster presentation "Computational studies of graphene structures adsorbed on SiC(0001) substrate"
  • Mandes Schönherr, 23.9.: CSCS User's Day, Lucern, Switzerland: Poster presentation "Tree Monte Carlo"
  • Mauro Del Ben, 18.9.-1.10.: European Summer School in Quantum Chemistry ESQC-11, Palermo, Italy: Poster presentation
  • Mandes Schönherr, 9.9.: SCS Fall meeting, EPF Lausanne: Poster presentation "Tree Monte Carlo"
  • Yun Din, 9.9.: SCS Fall meeting, EPF Lausanne: Poster presentation "Investigation of h-BN/Rh(111) Nanomesh Interaction with Water and Phthalocyanine"
  • Urban Borstnik, 5.-7.9.: CECAM workshop Fault Tolerant and Energy Efficient Algorithms in Molecular Simulations, Lausanne: Oral presentation "Sparse matrix multiplication: Knowing what not to calculate"
  • Jürg Hutter, 5.-9.9.: CPMD workshop, Barcelona Science Park: Invited plenary presentation "CP2K: Developments and Applications"
  • Marcella Iannuzzi, 5.-9.9.: CPMD workshop, Barcelona Science Park: Invited oral presentation "Moiré structure or nanomesh: the case of graphene and h-BN epitaxially grown on transition metals"
  • Joost VandeVondele, 5.-9.9.: CPMD2011 workshop, Barcelona Science Park: Invited oral presentation "Simulating large condensed phase systems with GGA and hybrid density functionals"
  • Konstanze Hahn, 5.-9.9.: CPMD2011 workshop, Barcelona Science Park: Poster presentation "Investigation of the CO2 reaction mechanisms on Ni-clusters deposited on a CeO2(111) surface using CP2K"
  • Rustam Khaliullin, 5.-9.9.: CPMD2011 workshop, Barcelona Science Park: Oral presentation "Unravelling microscopic origins of complex behaviour in carbon and sodium"
  • Jaime Gomez Diaz, 6.-10.9.: EMM-FM 2011 (First Euro-Mediterranean Meeting on Functionalised Materials) Sousse, Tunisia: Oral presentation "CHP molecule on h-BN/Rh(111) by means of DFT"
  • Ari P Seitsonen, 6.-10.9.: EMM-FM 2011 (First Euro-Mediterranean Meeting on Functionalised Materials) Sousse, Tunisia: Oral presentation "Edges of graphene nanoribbons with adsorbates"
  • Ari P Seitsonen, 28.8.-2.9.: ECOSS 28 (European Conference on Surface Science), Wroclaw, Poland: Oral presentation "Electronic and geometric structure of CoTPP on Ag(111)"
  • Mauro Del Ben, 17.-19.9.: Parallel Programming Summer School, CSCS, Manno
  • Yannick Misteli, 1.-31.8.: Visiting Pacific Northwest National Laboratory (PNNL), USA
  • Ari P Seitsonen, 1.-5.8.: 10th International Conference on the Structure of Surfaces (ICSOS-10) Hong Kong: Oral presentation "Computational studies of graphene structures adsorbed on SiC(0001) substrate"
  • Marcella Iannuzzi, 13.-15.7.: X-ray spectroscopy workshop, CECAM-ETHZ, Zürich: Organiser
  • Yun Din, 17.-22.7.: Ninth Trienneial Congress of WATOC, Santiago de Compostela, Spain: Poster presentation "Investigation of h-BN/Rh(111) nanomesh interacting with water"
  • Marie-Laure Bonnet, 17.-22.7.: Ninth Trienneial Congress of WATOC, Santiago de Compostela, Spain
  • Ari P Seitsonen, 6.-9.7.: Spectroscopic characterisation of liquid water from the electronic structure, CECAM Headquarters, Lausanne: Organiser
  • Ari P Seitsonen, 30.6.-2.7.: Fiestae, Berlin
  • Jürg Hutter, 27.-30.6.: Réunion Générale GDR coDFT, Obernai: Invited lecture "Large Scale DFT: Methods and Applications"
  • Ari P Seitsonen, 22.6.: Universität Konstanz: Seminar "Weak interactions at surfaces: CoTPP/Ag(111) and gr/Ir(111)"
  • Marcella Iannuzzi, 17.6.: Joint Annual Meeting of the Swiss and Austrian Physical Society Meeting, Lausanne, Switzerland: Invited oral presentation "Investigation of structural and electronic properties of graphene supported on transition metals"
  • Konstanze Hahn, 16.-17.6.: 1st Swiss Heterogeneous Catalysis Meeting, Grindelwald: Oral Presentation "Investigation of H2O adsorption on Sn1-xTixO2(110) surfaces by density functional theory"
  • Konstanze Hahn, 15.6.: Joint Annual Meeting of the Swiss and Austrian Physical Society Meeting, Lausanne, Switzerland: Poster presentation: "Investigation of H2O adsorption on rutile (110) surfaces of SnO2, TiO2 and their solid solutions"
  • Joost VandeVondele, 16.-19.6.: The 15th European Seminar on Computational Methods in Quantum Chemistry, Oscarsborg, Norway: Seminar "Ab initio MD of large condensed phase systems with hybrid density functionals"
  • Joost VandeVondele, 15.6.: Joint Annual Meeting of the Swiss and Austrian Physical Society Meeting, Lausanne, Switzerland: Invited oral presentation "Hybrid density functional theory for complex systems: high performance Hartree-Fock exchange in CP2K"
  • Ari P Seitsonen, 15.-17.6.: Joint Annual Meeting of the Swiss and Austrian Physical Society Meeting, Lausanne, Switzerland: Oral presentation "Edges of graphene nanoribbons with adsorbates"
  • Urban Borstnik, 13.5.: CSCS User Assembly, Lucerne
  • Urban Borstnik, 29.-31.3.: GPU Programming Workshop, CSCS, Manno
  • Joost VandeVondele, Jürg Hutter, 14.-16.3.: Co-Design for exascale computing SOS15, Engelberg
  • Joost VandeVondele, March 13th-16th, Co-Design for exascale computing (SOS15), Engelberg, Switzerland: Seminar "Large scale simulations with CP2K"
  • Joost VandeVondele, 7.-11.3., Modeling natural and artificial photosynthesis, Lorentz Center Leiden, Netherlands: Seminar "With new simulation tools towards a comprehensive picture of the active interface in dye sensitized solar cells"
  • Urban Borstnik, 18.2.: Spring Meeting 2011: Computational Material Science, Swiss Association of Computational Chemistry (SACC), Universität Bern, Bern
  • Yun Ding, Ari P Seitsonen, 14.-18.2.: Hybrid Quantum Mechanics / Molecular Dynamics (QM/MM) Approaches Biochemistry (and beyond), CECAM-HQ-EPFL, Lausanne
  • Marcella Iannuzzi, Ari P Seitsonen, 7.-11.2.: 2nd CP2K Tutorial: Enabling the Power of Imagination in MD Simulations, CECAM-ETHZ, Zürich: Organisers, lectures
  • Jürg Hutter, 7.-11.2.: 2nd CP2K Tutorial: Enabling the Power of Imagination in MD Simulations, CECAM-ETHZ, Zürich: Lecture
  • Ari P Seitsonen, 30.1.-6.2.: Brussels: EU project reviewing
  • Ari P Seitsonen, 27.-28.1.: SiMaDés (Simulations des Materiaux Désordonnées), Paris: Oral presentation
  • Marcella Iannuzzi, 24.-25.1.: Thesis defence of Frencesco Ragone, Università di Salerno
  • Yun Ding, Mandes Schönherr, 19.-23.01.: CSMZH retreat, Randa (VS). Poster: Jürg Hutter's Group
  • Urban Borstnik, 17.-18.1.: Scalable Performance Analysis Tools for HPC Applications, ETH, Zürich
  • Marcella Iannuzzi, 13.1.: C4 workshop, IBM-Research Zurich Laboratory
  • Mauro Del Ben, Yannick Misteli, Mandes Schönherr, 3.-14.1.: MolSim 2011, CECAM-ACMM, Amsterdam

2010

  • Mandes Schönherr, December 1st-2nd: CSCS workshop Multi-threaded Programming, Tuning and Optimization on Multi-core MPP Platforms
  • Ari P Seitsonen, November 17th-20th: Herbert Over's group at Justus-Liebig-Universität Gießen: Seminar "Graphene nanoribbons: Life at the edge"
  • Ari P Seitsonen, November 10th-13th: Discussion meeting on Johannes V Barth's ERC grant, Technische Universität München
  • Mandes Schönherr, November 4th-5th: CMSZH workshop Communication Skills for Leaders
  • Ari P Seitsonen, November 2nd-3rd: CECAM workshop Adiabatic and non-adiabatic methods in quantum dynamics, Lausanne
  • Marie-Laure Bonnet, October 13th: Freie Universität Berlin, Daniel Sebastiani's Group: Seminar "Solid States NMR & Molecular Dynamics applied to Hydrogen storage materials"
  • Marcella iannuzzi, October 4th-7th: DEISA, TeraGrid Summer School on HPC Challenges in Computational Sciences, Acireale, Catania: Lecture "Molecular Dynamics Simulation Package: CP2K"
  • Mandes Schönherr, October 4th-7th: DEISA, TeraGrid Summer School on HPC Challenges in Computational Sciences, Acireale, Catania
  • Mandes Schönherr, September 29th-30th: CSCS workshop GPU Programming with CUDA Fortran and the PGI Accelerator Programming Model
  • Yun Ding, September 16th: SCS Fall Meeting, Zurich: Poster "Boron Nitride Nanomesh Interaction with Water and Atomic Hydrogen"
  • Urban Borstnik, September 16th: SCS Fall Meeting, Zurich: Poster "Parallel Sparse Matrix Library for Enabling Quantum Chemical Calculations of Large Systems"
  • Mandes Schönherr, September 16th: SCS Fall Meeting, Zurich: Poster "Tree Monte Carlo"
  • Yun Ding, September 13th-17th: EMRS (European materials research society) Fall meeting, Warsaw: Talk "Boron Nitride Nanomesh Interaction with Water"
  • Ari P Seitsonen, September 13th-17th: EMRS (European materials research society) Fall meeting, Warsaw: Talk "Solvation of ions in ambient and super-critical water from ab initio molecular dynamics"
  • Yun Ding, September 12th-16th: Psik-2010 conference, Berlin: Poster "Boron Nitride Nanomesh Interaction with Water and Atomic Hydrogen"
  • Marie-Laure Bonnet, September 13th-16th: Psik-2010 conference, Berlin: Poster "Hydrogen Bonding and Local Disorder in Lithium Amide/Imide from First ;Principles simulations and NMR Spectroscopy"
  • Yun Ding, September 10th: CSCS Users' Day, Luzern: Poster "Boron Nitride Nanomesh Interaction with Water and Atomic Hydrogen"
  • Urban Borstnik, September 10th: CSCS Users' Day, Luzern: Poster "Hybrid Parallel Sparse Matrix×Matrix Multiply for Linear-Scaling Quantum Chemistry Calculations"
  • Mandes Schönherr, September 10th: CSCS Users' Day, Luzern: Poster "Tree Monte Carlo"
  • Urban Borstnik, September 6th-7th: 39th SPEEDUP Workshop on High-Performance Computing, Zürich: Poster "Sparse Matrix Linear Algebra and Mixed Precision Techniques for Linear Scaling of Quantum Calculations"
  • Mandes Schönherr, September 06th: 39th SPEEDUP Workshop on High-Performance Computing, Zürich: Poster "Tree Monte Carlo"
  • Ari P Seitsonen, September 5th-9th: EMLG/JMLG (European/Japanese molecular liquids group) annual meeting, Lviv (Ukraine): Talk "Ambient and super-critical water via ab initio molecular dynamics: Schemes involving van der Waals forces"
  • Joost VandeVondele, September 7: Speedup 2010, Zurich: Seminar "MPI/OpenMP implementation within CP2K, scaling to tens of thousand of cores"
  • Joost VandeVondele, September: Gordon Research Conference, Les Diablerets: Lecture "Applications of hybrid DFT in large condensed phase systems"
  • Urban Borstnik, August 23rd-24th: HP2C/CSCS Workshop, CSCS, Lugano
  • Valery Weber, August 14th-28th, guest scientist at the Los Alamos National Laboratory, USA
  • Ari P Seitsonen, August 8th-13th: Gordon Research Conference "Water & aqueous solutions", Holderness (USA): Poster "Structure of AIMD-Liquid Water with Different Recipes for van der Waals Interactions"
  • Ari P Seitsonen, August 6th: Sandia National Laboratories, Albuquerque (USA): Talk "Ambient and super-critical water via ab initio molecular dynamics: Schemes involving van der Waals forces"
  • Joost VandeVondele, July 12th-14th: CECAM, Lausanne: Seminar "With new simulation tools towards a comprehensive picture of the active interface in dye sensitized solar cells"
  • Vincent Tognetti, July 4th-8th: 12emes rencontres des chimistes theoriciens francais (RCTF), Namur (Belgium): Poster "DFT et interactions de van der Waals : quelques exemples"
  • Marie-Laure Bonnet, July 4th-8th: 12emes rencontres des chimistes theoriciens francais (RCTF), Namur (Belgium): Poster "Etude du stokage de H2 dans les composes de lithium amide/imide par spectroscopie RMN en phase solide et par dynamique moléculaire"
  • Valery Weber, June 30th-July 2nd, Basel: 6th International Workshop on Parallel Matrix Algorithms and Applications (PMAA'10)
  • Urban Borstnik, June 29th-July 2nd: 6th International Workshop on Parallel Matrix Algorithms and Applications. Universität Basel: Talk "Parallel Sparse Matrix Library and Preconditioner Construction for Quantum Chemical Calculations of Large Systems"
  • Joost VandeVondele, June 11th: USI, Lugano: Seminar "Hybrid density functional theory for complex systems"
  • Jürg Hutter, June 8th: Seminar Theoretische Chemie, Universität Leipzig: "Large Scale Ab Initio Molecular Dynamics Methods and Applications"
  • Joost VandeVondele, May 31st: IBM Zurich: Seminar "Hybrid density functional theory for complex systems"
  • Joost VandeVondele, May 28th: BASF, Ludwigshafen: Seminar "With new simulation tools towards a comprehensive picture of the active interface in dye sensitized solar cells"
  • Marcella Iannuzzi, May 25th-29th, Lyon: IDECAT Summer school "Computational Methods for Material Science and Catalysis": Lecture "Ab Initio molecular dynamics simulations"
  • Jürg Hutter, April 22nd: ACMM Spring Symposium, Amsterdam: Talk "Large Scale Ab Initio Molecular Dynamics Methods and Applications"
  • Jürg Hutter, April 21st: Seminar Physikalische Chemie, University Leiden: "Boron Nitride Nanomesh"
  • Urban Borstnik, March 26th: Swiss National Supercomputing Centre: User Assembly, Luzern
  • Joost VandeVondele, March 17th-19th: Chemistry department, Oslo: Seminar "With new simulation tools towards a comprehensive picture of the active interface in dye sensitized solar cells"
  • Jürg Hutter, March 16th-17th: HP2C Kickoff Workshop, Lugano: "New Frontiers in Ab Initio Molecular Dynamics"
  • Joost VandeVondele, March 14th-17th: Blue light photoreceptors, Chiemsee: Seminar "Recent developments in large scale ab initio molecular dynamics"
  • Vincent Tognetti, March 11th: Université Rouen (France): Seminar "Interactions en catalyse : une approche theorique"
  • Joost VandeVondele, March 1st-3rd: PNNL, Frontiers in Catalysis Science and Engineering, Richland: Seminar "With new simulation tools towards a comprehensive picture of the active interface in dye sensitized solar cells"
  • Jürg Hutter, February 28th-March 2nd: International Symposium on Theoretical and Computational Chemistry, Mülheim an der Ruhr: Talk "Efficient and Stable Hartree-Fock Exchange in Periodic Systems"
  • Joost VandeVondele, February 24th-26th: SIAM on Parallel Processing for Scientific Computing, Seattle: Seminar "A linear scaling and massively parallel solver for the electrostatic problem in quantum chemical calculations"
  • Marie-Laure Bonnet, February 17th-19th: Proton Conduction Meeting, Frei Universität Berlin: Seminar "Solid State NMR & Molecular Dynamics Applied to Hydrogen Storage Materials"

Talks & Posters

Presented by members of Professor Hutter's group

2015

2014

2013

2012

  • Ari P Seitsonen, 4.-7.12.: International Conference on Advanced Materials for Photonics, Sensing and Energy Conversion Applications (AMPSECA 2012), El Jadida, Morocco: Oral presentation " Defect energetics in prototype solar cell material CuInSe2 "
  • Sandra Luber, 26.-30.11.: School on Numerical Methods for Materials Science Related to Renewable Energy Applications, Trieste, Italy
  • Ari P Seitsonen, 18.-19.11.: 10èmes Journées de Chimie Théoretiques et Computationelle - JCTC10, Oran, Algeria: Invited oral presentation " Solvation of flavonoids in organic solvents: Study using ab initio molecular dynamics "
  • Konstanze Hahn, 28.10-2.11.: AIChE Annual Meeting, Pittsburgh, PA, USA. Oral Presentations: 1. " First-Principles Investigation of H2O Adsorption On Ti-Doped SnO2(110) Surfaces ", 2. " Investigation of the CO2 Reaction Mechanisms On CeO2(111) and Ni/CeO2(111) Using Density Functional Theory "
  • Mandes Schönherr, 22.-23.10.: CSMZH (Graduate school) workshop " Management Skills for Leaders "
  • Marcella Iannuzzi, 24.-26.9.: Advanced Course entitled "Potential Energy Surface and Dynamics", the National Graduate School in Scientific Computing (NGSSC), Linköping Universität, Sweden: Invited lectures " ab initio MD und Free energy Calculations with MD "
  • Mandes Schönherr and Yannick Misteli, 20.-26.9.: EuroMPI 2012 Workshop, Vienna
  • Christiane Pousa Ribeiro, 20.-21.9.: CSCS User Day, Lugano: Poster presentation: " Improving Communication of Sparse Matrix-Matrix Multiplication in CP2K on Large Scale Parallel Machines "
  • Dorothea Golze, 20.-21.9.: CSCS User Day, Lugano: Poster presentation: " Implementation of image charges in QM/MM "
  • Ralph Koitz, 20.-21.9.: CSCS User Day, Lugano: Poster presentation: " DFT Studies of Hexagonal Boron Nitride on Copper Surfaces "
  • Mauro Del Ben, 20.-21.9.: CSCS User Day, Lugano: Poster presentation: " Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach "
  • Yannick Misteli, 20.-21.9.: CSCS User Day, Lugano
  • Dorothea Golze, 13.9.: Fall Meeting of the Swiss Chemical Society, Zurich: Poster presentation: " Implementation of image charges in QM/MM "
  • Mauro Del Ben, 13.9.: Fall Meeting of the Swiss Chemical Society, Zurich: Poster presentation: " Direct MP2 energy: A new implementation based on a two-level parallellisation of integral computation and transformation "
  • Ralph Koitz, 13.9.: Fall Meeting of the Swiss Chemical Society, Zurich: Poster presentation: " Hexagonal Boron Nitride on Nickel and Copper Surfaces "
  • Mandes Schönherr, 13.9.: Fall Meeting of the Swiss Chemical Society, Zurich: Poster presentation: " DFT calculations using Tree Monte Carlo "
  • Konstanze Hahn, 9.-14.9.: Energy from Sun, CECAM conference, Cagliari, Italy; Poster Presentation " Investigation of Catalytically Active Sites on CeO2-Based Photocatalysts for CO2 Conversion to Hydrocarbons "
  • Ari P Seitsonen, 9.-14.9.: Energy from Sun, CECAM conference, Cagliari, Italy
  • Mauro Del Ben, 7.9.: 41st SPEEDUP Workshop, Zurich: Poster presentation: " Second-Order Moller-Plesset Perturbation Theory in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach "
  • Mandes Schönherr, 7.9.: 41st SPEEDUP Workshop, Zurich: Poster presentation: " DFT calculations using Tree Monte Carlo "
  • Ari P Seitsonen, 5.-9.9.: EMLG/JMLG Annual Meeting 2012, Eger, Hungary: Oral presentation " Solvation of flavonoids in organic solvents: Study using ab initio molecular dynamics "
  • Konstanze Hahn, 26.-30.8. Nano2012 (International Conference on Nanostructured Materials), Rhodes, Greece. Poster Presentation " Ti-doped SnO2 nanoparticles for gas sensors: First-principles investigation of H2O adsorption on TiO2-SnO2(110) solid solutions "
  • Dorothea Golze, 6.-8.8.: CSCS summer school "Introduction to Parallel Programming", Lugano
  • Ari P Seitsonen, 22.-27.7.: International conference on nanoscience and technology, Paris: Poster presentation
  • Konstanze Hahn, 1.-6.7.: International Congress on Catalysis ICC 2012, München: Poster presentation " Investigation of the CO2 reaction mechanisms on Ni-clusters deposited on CeO2(111) using density functional theory "
  • Ralph Koitz, 25.6.-6.7.: CSC Summer School in High-Performance Computing, Nuuksio, Espoo, Finland
  • Andreas Glöss, 21.-23.6.: PRACE Summer School, CSCS Lugano
  • Jürg Hutter, 20.-22.6.: Advances in Quantum Chemistry: Interfacing Electronic Structure with Dynamics, University of Minnesota, Minneapolis (MN) USA
  • Konstanze Hahn, 18.-21.6.: CECAM Workshop What about U?- Corrective approaches to DFT for strongly correlated systems, Lausanne: Poster presentation " The rare earth metal oxide CeO2 – comparison of standard DFT, DFT+U and hybrid DFT "
  • Christiane Pousa Ribeiro, 17.-20.6.: International Supercomputing Conference, Hamburg: Poster presentation: " Improving Atomistic & Molecular Simulations Performance on Parallel Machines with a Hierarchical Mapping Strategy "
  • Jürg Hutter, 11.-13.6.: SSSTC sp2 Nano templates for Molecules Workshop, Meielisalp (BE): Invited keynote lecture " Applications of Density Functional Theory in Nanoscience "
  • Ari P Seitsonen, 11.-13.6.: SSSTC sp2 Nano templates for Molecules Workshop, Meielisalp (BE): Poster " CHP molecule on the h-BN/Rh(111) nanomesh: filling the pores"
  • Yun Ding, Marcella Iannuzzi, Ralph Koitz, Ari P Seitsonen and Jürg Hutter, 11.6.: MolCH meeting, SNF Headquarters, Bern
  • Christiane Pousa Ribeiro and Andreas Glöss, 23.-25.5.: Advanced Distributed Memory Parallel Programming: MPI-2.2, MPI 3.0 and PGAS, CSCS Lugano
  • Marcella Iannuzzi, 7.5.: Car-Parrinello Molecular Dynamics (CPMD) tutorial: understanding condensed matter and molecular physics, CECAM, Lausanne: Invited lectures " Molecular Dynamics (BO, CP, constraints, thermostats) " " Rare events "
  • Yannick Misteli, 25.-26.4.: Performance-Analysen mit dem Intel VTune Amplifier XE Performance Analyser, and Optimieren von Softwareapplikationen Feldkirchen/München, Germany
  • Jürg Hutter, 12.4.: FHI Theory Seminar, Fritz-Haber-Institut, Berlin
  • Ari P Seitsonen, 9.-13.4.: Invited professor at Université de Lille 1: Seminar " Structure in 3-hydroxyflavone/methanol mixture: AIMD analysis " in " Journée de solvatation "
  • Jürg Hutter, 1.-6.4.: Challenges in Density Matrix and Density Functional Theory, Ghent, Belgium
  • Yun Ding, 29.3.: University of Lugano: Invited seminar "Investigation of Water and Phthalocyanine adsorption on h-BN/Rh(111) nanomesh"
  • Ari P Seitsonen, 11.-17.3.: 25. Symposium on Surface Science 2012
  • Christiane Pousa Ribeiro, Mandes Schönherr and Yannick Misteli, 6.-7.3.: Programming GPU Devices Using OpenACC Directives on the Cray XK6 Platform, Manno
  • Ari P Seitsonen, 17.2.: Università di Roma Tor Vergata: Invited seminar "Importance of van der Waals interactions in a condensed but disorder matter: Liquid water"
  • Ari P Seitsonen, 14.2.: University of Orsay: Invited seminar " Carbon (nano)structures on SiC(111) and Au(111) studied with density functional theory "
  • Mandes Schönherr, 6.-7.2.: 40th SPEEDUP Workshop on High-Performance Computing, University of Basel: Poster presentation "DFT calculations using Tree Monte Carlo"

2011

  • Jürg Hutter, Mandes Schönherr, Urban Borstnik, Yannick Misteli, Mauro Del Ben, 19.-20.12.: HP2C Review Meeting, Lugano: 1 oral, 3 poster presentations
  • Christiane Pousa Ribeiro, 5.-6.12.: CSCS
  • Ari P Seitsonen, 29.11.-2.12.: 1st Visegrad Symposium on Structural Systems Biology, Chateau Nove Hrady, Czech Republic: Invited oral contribution
  • Ari P Seitsonen, 21.-25.11.: First Euro-Mediterranean conference on materials and renewable energies (EMCMRE-1), Marrakech, Morocco: Invited keynote lecture "Silicene and graphene, graphene and silicene – comparisons and prospects"; poster presentation "Defect energetics in prototype energetics in prototype solar cell material CuInSe2"
  • Ari P Seitsonen, 17.-19.11.: US-Morocco Workshop on Nano-Materials and Renewable Energies, Ifrane, Morocco: Invited oral presentation "Defect energetics in prototype energetics in prototype solar cell material CuInSe2"
  • Konstanze Hahn, 28.10.: Swiss Chemical Society, Syngenta Symposium: Modern Catalysis for Sustainable Chemistry, Stein, Switzerland
  • Jürg Hutter, 26.10.: Jornada Catalana de Supercomputacio (JOCS'11), Barcelona: Oral presentation "Is there a Future for Quantum Chemistry on Supercomputers?"
  • Ari P Seitsonen, 26.-28.10.: 100 Jahre Fritz-Haber-Institut, Berlin
  • Urban Borstnik, 10.-11.10.: EESI Final International Conference, 10 – 11 October 2011, Barcelona, Spain: Oral presentation "CP2K: Algorithmic Building Blocks for the Future"
  • Ari P Seitsonen, 3.-7.10.: 11th International Conference on Atomically Controlled Surfaces, Interfaces and Nanostructures (ACSIN11), St Peterburg, Russia: Oral presentation "Edges of graphene nanoribbons with adsorbates", poster presentation "Computational studies of graphene structures adsorbed on SiC(0001) substrate"
  • Mandes Schönherr, 23.9.: CSCS User's Day, Lucern, Switzerland: Poster presentation "Tree Monte Carlo"
  • Mauro Del Ben, 18.9.-1.10.: European Summer School in Quantum Chemistry ESQC-11, Palermo, Italy: Poster presentation
  • Mandes Schönherr, 9.9.: SCS Fall meeting, EPF Lausanne: Poster presentation "Tree Monte Carlo"
  • Yun Din, 9.9.: SCS Fall meeting, EPF Lausanne: Poster presentation "Investigation of h-BN/Rh(111) Nanomesh Interaction with Water and Phthalocyanine"
  • Urban Borstnik, 5.-7.9.: CECAM workshop Fault Tolerant and Energy Efficient Algorithms in Molecular Simulations, Lausanne: Oral presentation "Sparse matrix multiplication: Knowing what not to calculate"
  • Jürg Hutter, 5.-9.9.: CPMD workshop, Barcelona Science Park: Invited plenary presentation "CP2K: Developments and Applications"
  • Marcella Iannuzzi, 5.-9.9.: CPMD workshop, Barcelona Science Park: Invited oral presentation "Moiré structure or nanomesh: the case of graphene and h-BN epitaxially grown on transition metals"
  • Joost VandeVondele, 5.-9.9.: CPMD2011 workshop, Barcelona Science Park: Invited oral presentation "Simulating large condensed phase systems with GGA and hybrid density functionals"
  • Konstanze Hahn, 5.-9.9.: CPMD2011 workshop, Barcelona Science Park: Poster presentation "Investigation of the CO2 reaction mechanisms on Ni-clusters deposited on a CeO2(111) surface using CP2K"
  • Rustam Khaliullin, 5.-9.9.: CPMD2011 workshop, Barcelona Science Park: Oral presentation "Unravelling microscopic origins of complex behaviour in carbon and sodium"
  • Jaime Gomez Diaz, 6.-10.9.: EMM-FM 2011 (First Euro-Mediterranean Meeting on Functionalised Materials) Sousse, Tunisia: Oral presentation "CHP molecule on h-BN/Rh(111) by means of DFT"
  • Ari P Seitsonen, 6.-10.9.: EMM-FM 2011 (First Euro-Mediterranean Meeting on Functionalised Materials) Sousse, Tunisia: Oral presentation "Edges of graphene nanoribbons with adsorbates"
  • Ari P Seitsonen, 28.8.-2.9.: ECOSS 28 (European Conference on Surface Science), Wroclaw, Poland: Oral presentation "Electronic and geometric structure of CoTPP on Ag(111)"
  • Mauro Del Ben, 17.-19.9.: Parallel Programming Summer School, CSCS, Manno
  • Yannick Misteli, 1.-31.8.: Visiting Pacific Northwest National Laboratory (PNNL), USA
  • Ari P Seitsonen, 1.-5.8.: 10th International Conference on the Structure of Surfaces (ICSOS-10) Hong Kong: Oral presentation "Computational studies of graphene structures adsorbed on SiC(0001) substrate"
  • Marcella Iannuzzi, 13.-15.7.: X-ray spectroscopy workshop, CECAM-ETHZ, Zürich: Organiser
  • Yun Din, 17.-22.7.: Ninth Trienneial Congress of WATOC, Santiago de Compostela, Spain: Poster presentation "Investigation of h-BN/Rh(111) nanomesh interacting with water"
  • Marie-Laure Bonnet, 17.-22.7.: Ninth Trienneial Congress of WATOC, Santiago de Compostela, Spain
  • Ari P Seitsonen, 6.-9.7.: Spectroscopic characterisation of liquid water from the electronic structure, CECAM Headquarters, Lausanne: Organiser
  • Ari P Seitsonen, 30.6.-2.7.: Fiestae, Berlin
  • Jürg Hutter, 27.-30.6.: Réunion Générale GDR coDFT, Obernai: Invited lecture "Large Scale DFT: Methods and Applications"
  • Ari P Seitsonen, 22.6.: Universität Konstanz: Seminar "Weak interactions at surfaces: CoTPP/Ag(111) and gr/Ir(111)"
  • Marcella Iannuzzi, 17.6.: Joint Annual Meeting of the Swiss and Austrian Physical Society Meeting, Lausanne, Switzerland: Invited oral presentation "Investigation of structural and electronic properties of graphene supported on transition metals"
  • Konstanze Hahn, 16.-17.6.: 1st Swiss Heterogeneous Catalysis Meeting, Grindelwald: Oral Presentation "Investigation of H2O adsorption on Sn1-xTixO2(110) surfaces by density functional theory"
  • Konstanze Hahn, 15.6.: Joint Annual Meeting of the Swiss and Austrian Physical Society Meeting, Lausanne, Switzerland: Poster presentation: "Investigation of H2O adsorption on rutile (110) surfaces of SnO2, TiO2 and their solid solutions"
  • Joost VandeVondele, 16.-19.6.: The 15th European Seminar on Computational Methods in Quantum Chemistry, Oscarsborg, Norway: Seminar "Ab initio MD of large condensed phase systems with hybrid density functionals"
  • Joost VandeVondele, 15.6.: Joint Annual Meeting of the Swiss and Austrian Physical Society Meeting, Lausanne, Switzerland: Invited oral presentation "Hybrid density functional theory for complex systems: high performance Hartree-Fock exchange in CP2K"
  • Ari P Seitsonen, 15.-17.6.: Joint Annual Meeting of the Swiss and Austrian Physical Society Meeting, Lausanne, Switzerland: Oral presentation "Edges of graphene nanoribbons with adsorbates"
  • Urban Borstnik, 13.5.: CSCS User Assembly, Lucerne
  • Urban Borstnik, 29.-31.3.: GPU Programming Workshop, CSCS, Manno
  • Joost VandeVondele, Jürg Hutter, 14.-16.3.: Co-Design for exascale computing SOS15, Engelberg
  • Joost VandeVondele, March 13th-16th, Co-Design for exascale computing (SOS15), Engelberg, Switzerland: Seminar "Large scale simulations with CP2K"
  • Joost VandeVondele, 7.-11.3., Modeling natural and artificial photosynthesis, Lorentz Center Leiden, Netherlands: Seminar "With new simulation tools towards a comprehensive picture of the active interface in dye sensitized solar cells"
  • Urban Borstnik, 18.2.: Spring Meeting 2011: Computational Material Science, Swiss Association of Computational Chemistry (SACC), Universität Bern, Bern
  • Yun Ding, Ari P Seitsonen, 14.-18.2.: Hybrid Quantum Mechanics / Molecular Dynamics (QM/MM) Approaches Biochemistry (and beyond), CECAM-HQ-EPFL, Lausanne
  • Marcella Iannuzzi, Ari P Seitsonen, 7.-11.2.: 2nd CP2K Tutorial: Enabling the Power of Imagination in MD Simulations, CECAM-ETHZ, Zürich: Organisers, lectures
  • Jürg Hutter, 7.-11.2.: 2nd CP2K Tutorial: Enabling the Power of Imagination in MD Simulations, CECAM-ETHZ, Zürich: Lecture
  • Ari P Seitsonen, 30.1.-6.2.: Brussels: EU project reviewing
  • Ari P Seitsonen, 27.-28.1.: SiMaDés (Simulations des Materiaux Désordonnées), Paris: Oral presentation
  • Marcella Iannuzzi, 24.-25.1.: Thesis defence of Frencesco Ragone, Università di Salerno
  • Yun Ding, Mandes Schönherr, 19.-23.01.: CSMZH retreat, Randa (VS). Poster: Jürg Hutter's Group
  • Urban Borstnik, 17.-18.1.: Scalable Performance Analysis Tools for HPC Applications, ETH, Zürich
  • Marcella Iannuzzi, 13.1.: C4 workshop, IBM-Research Zurich Laboratory
  • Mauro Del Ben, Yannick Misteli, Mandes Schönherr, 3.-14.1.: MolSim 2011, CECAM-ACMM, Amsterdam

2010

  • Mandes Schönherr, December 1st-2nd: CSCS workshop Multi-threaded Programming, Tuning and Optimization on Multi-core MPP Platforms
  • Ari P Seitsonen, November 17th-20th: Herbert Over's group at Justus-Liebig-Universität Gießen: Seminar "Graphene nanoribbons: Life at the edge"
  • Ari P Seitsonen, November 10th-13th: Discussion meeting on Johannes V Barth's ERC grant, Technische Universität München
  • Mandes Schönherr, November 4th-5th: CMSZH workshop Communication Skills for Leaders
  • Ari P Seitsonen, November 2nd-3rd: CECAM workshop Adiabatic and non-adiabatic methods in quantum dynamics, Lausanne
  • Marie-Laure Bonnet, October 13th: Freie Universität Berlin, Daniel Sebastiani's Group: Seminar "Solid States NMR & Molecular Dynamics applied to Hydrogen storage materials"
  • Marcella iannuzzi, October 4th-7th: DEISA, TeraGrid Summer School on HPC Challenges in Computational Sciences, Acireale, Catania: Lecture "Molecular Dynamics Simulation Package: CP2K"
  • Mandes Schönherr, October 4th-7th: DEISA, TeraGrid Summer School on HPC Challenges in Computational Sciences, Acireale, Catania
  • Mandes Schönherr, September 29th-30th: CSCS workshop GPU Programming with CUDA Fortran and the PGI Accelerator Programming Model
  • Yun Ding, September 16th: SCS Fall Meeting, Zurich: Poster "Boron Nitride Nanomesh Interaction with Water and Atomic Hydrogen"
  • Urban Borstnik, September 16th: SCS Fall Meeting, Zurich: Poster "Parallel Sparse Matrix Library for Enabling Quantum Chemical Calculations of Large Systems"
  • Mandes Schönherr, September 16th: SCS Fall Meeting, Zurich: Poster "Tree Monte Carlo"
  • Yun Ding, September 13th-17th: EMRS (European materials research society) Fall meeting, Warsaw: Talk "Boron Nitride Nanomesh Interaction with Water"
  • Ari P Seitsonen, September 13th-17th: EMRS (European materials research society) Fall meeting, Warsaw: Talk "Solvation of ions in ambient and super-critical water from ab initio molecular dynamics"
  • Yun Ding, September 12th-16th: Psik-2010 conference, Berlin: Poster "Boron Nitride Nanomesh Interaction with Water and Atomic Hydrogen"
  • Marie-Laure Bonnet, September 13th-16th: Psik-2010 conference, Berlin: Poster "Hydrogen Bonding and Local Disorder in Lithium Amide/Imide from First ;Principles simulations and NMR Spectroscopy"
  • Yun Ding, September 10th: CSCS Users' Day, Luzern: Poster "Boron Nitride Nanomesh Interaction with Water and Atomic Hydrogen"
  • Urban Borstnik, September 10th: CSCS Users' Day, Luzern: Poster "Hybrid Parallel Sparse Matrix×Matrix Multiply for Linear-Scaling Quantum Chemistry Calculations"
  • Mandes Schönherr, September 10th: CSCS Users' Day, Luzern: Poster "Tree Monte Carlo"
  • Urban Borstnik, September 6th-7th: 39th SPEEDUP Workshop on High-Performance Computing, Zürich: Poster "Sparse Matrix Linear Algebra and Mixed Precision Techniques for Linear Scaling of Quantum Calculations"
  • Mandes Schönherr, September 06th: 39th SPEEDUP Workshop on High-Performance Computing, Zürich: Poster "Tree Monte Carlo"
  • Ari P Seitsonen, September 5th-9th: EMLG/JMLG (European/Japanese molecular liquids group) annual meeting, Lviv (Ukraine): Talk "Ambient and super-critical water via ab initio molecular dynamics: Schemes involving van der Waals forces"
  • Joost VandeVondele, September 7: Speedup 2010, Zurich: Seminar "MPI/OpenMP implementation within CP2K, scaling to tens of thousand of cores"
  • Joost VandeVondele, September: Gordon Research Conference, Les Diablerets: Lecture "Applications of hybrid DFT in large condensed phase systems"
  • Urban Borstnik, August 23rd-24th: HP2C/CSCS Workshop, CSCS, Lugano
  • Valery Weber, August 14th-28th, guest scientist at the Los Alamos National Laboratory, USA
  • Ari P Seitsonen, August 8th-13th: Gordon Research Conference "Water & aqueous solutions", Holderness (USA): Poster "Structure of AIMD-Liquid Water with Different Recipes for van der Waals Interactions"
  • Ari P Seitsonen, August 6th: Sandia National Laboratories, Albuquerque (USA): Talk "Ambient and super-critical water via ab initio molecular dynamics: Schemes involving van der Waals forces"
  • Joost VandeVondele, July 12th-14th: CECAM, Lausanne: Seminar "With new simulation tools towards a comprehensive picture of the active interface in dye sensitized solar cells"
  • Vincent Tognetti, July 4th-8th: 12emes rencontres des chimistes theoriciens francais (RCTF), Namur (Belgium): Poster "DFT et interactions de van der Waals : quelques exemples"
  • Marie-Laure Bonnet, July 4th-8th: 12emes rencontres des chimistes theoriciens francais (RCTF), Namur (Belgium): Poster "Etude du stokage de H2 dans les composes de lithium amide/imide par spectroscopie RMN en phase solide et par dynamique moléculaire"
  • Valery Weber, June 30th-July 2nd, Basel: 6th International Workshop on Parallel Matrix Algorithms and Applications (PMAA'10)
  • Urban Borstnik, June 29th-July 2nd: 6th International Workshop on Parallel Matrix Algorithms and Applications. Universität Basel: Talk "Parallel Sparse Matrix Library and Preconditioner Construction for Quantum Chemical Calculations of Large Systems"
  • Joost VandeVondele, June 11th: USI, Lugano: Seminar "Hybrid density functional theory for complex systems"
  • Jürg Hutter, June 8th: Seminar Theoretische Chemie, Universität Leipzig: "Large Scale Ab Initio Molecular Dynamics Methods and Applications"
  • Joost VandeVondele, May 31st: IBM Zurich: Seminar "Hybrid density functional theory for complex systems"
  • Joost VandeVondele, May 28th: BASF, Ludwigshafen: Seminar "With new simulation tools towards a comprehensive picture of the active interface in dye sensitized solar cells"
  • Marcella Iannuzzi, May 25th-29th, Lyon: IDECAT Summer school "Computational Methods for Material Science and Catalysis": Lecture "Ab Initio molecular dynamics simulations"
  • Jürg Hutter, April 22nd: ACMM Spring Symposium, Amsterdam: Talk "Large Scale Ab Initio Molecular Dynamics Methods and Applications"
  • Jürg Hutter, April 21st: Seminar Physikalische Chemie, University Leiden: "Boron Nitride Nanomesh"
  • Urban Borstnik, March 26th: Swiss National Supercomputing Centre: User Assembly, Luzern
  • Joost VandeVondele, March 17th-19th: Chemistry department, Oslo: Seminar "With new simulation tools towards a comprehensive picture of the active interface in dye sensitized solar cells"
  • Jürg Hutter, March 16th-17th: HP2C Kickoff Workshop, Lugano: "New Frontiers in Ab Initio Molecular Dynamics"
  • Joost VandeVondele, March 14th-17th: Blue light photoreceptors, Chiemsee: Seminar "Recent developments in large scale ab initio molecular dynamics"
  • Vincent Tognetti, March 11th: Université Rouen (France): Seminar "Interactions en catalyse : une approche theorique"
  • Joost VandeVondele, March 1st-3rd: PNNL, Frontiers in Catalysis Science and Engineering, Richland: Seminar "With new simulation tools towards a comprehensive picture of the active interface in dye sensitized solar cells"
  • Jürg Hutter, February 28th-March 2nd: International Symposium on Theoretical and Computational Chemistry, Mülheim an der Ruhr: Talk "Efficient and Stable Hartree-Fock Exchange in Periodic Systems"
  • Joost VandeVondele, February 24th-26th: SIAM on Parallel Processing for Scientific Computing, Seattle: Seminar "A linear scaling and massively parallel solver for the electrostatic problem in quantum chemical calculations"
  • Marie-Laure Bonnet, February 17th-19th: Proton Conduction Meeting, Frei Universität Berlin: Seminar "Solid State NMR & Molecular Dynamics Applied to Hydrogen Storage Materials"

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