Presented by members of Professor Hutter's group

• 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.

• Max Rossmannek, 02.2021: 24th Annual Conference on Quantum Information Processing, virtual, Poster: Quantum HF/DFT-Embedding Algorithms for Electronic Structure Calculations.
• Max Rossmannek, 02.2021: SACC Spring Meeting, virtual, Poster: Quantum HF/DFT-Embedding Algorithms for Electronic Structure Calculations.

• 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.

• 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

• Tiziana Musso, 10-12.09.2018: International Workshop on Computational Design and Discovery of Novel Materials (COMDI), Lausanne, Switzerland, Poster: Tungsten oxide clusters in solution stabilized by boron nitride nanomesh
• Tiziana Musso, 7.09.2018: SCS Fall Meeting, Lausanne, Switzerland, Poster: Tungsten oxide clusters in solution stabilized by boron nitride nanomesh
• Tiziana Musso, 9-12.07.2018: International Workshop on Computational Electrochemistry (IWCE), Aalto University, Finland, Poster: Investigation of the adsorption of phosphonic acid on the rutile TiO2(110) surface for water splitting Applications
• Alfio Lazzaro, 5.03.2018: IXPUG Europe Spring 2018, Bologna, Italy, Talk: Porting the DBCSR library for Sparse Matrix-Matrix Multiplications to Intel Xeon Phi systems
• Alfio Lazzaro, 21.06.2018: 6th ADAC Workshop, Zürich, Switzerland, Talk: The DBCSR Library: Sparse and Dense Matrix Algebra
• Alfio Lazzaro, 29.06.2018: 10th International Workshop on Parallel Matrix Algorithms and Applications (PMAA18), Zürich, Switzerland, Talk: The DBCSR Library: Sparse and Dense Matrix Algebra
• Alfio Lazzaro, 3.07.2018: PASC18 conference, Basel, Switzerland, Talk: The DBCSR Library: Sparse and Dense Matrix (and Tensor) Algebra
• Alfio Lazzaro, 3.07.2018: PASC18 conference, Basel, Switzerland, Poster: Improving the Performance of the DBCSR Library for Sparse Matrix Multiplication for Many-Core and GPU Computing Systems
• Hiroko Satoh, 10.2018: 23th Annual Meeting of Polymer Analysis and Characterization, Nagoya, Japan, Poster: Pilot Study for Applications of CAST/CNMR System in Polymer Analysis
• Hiroko Satoh, 7.09.2018: SCS Fall Meeting, Lausanne, Switzerland, Poster: Reactivity of Carbon Allotrope Prism C20
• Hiroko Satoh, 7.2018: Euromar, Nantes, France, Poster: Structural Revision of Terpenoids and Related Natural Products by Using CAST/CNMR System
• Hiroko Satoh, 9.2018: The 57th Annual Meeting of the NMR Society of Japan, Sapporo, Japan, Talk: Development of Interface Software to Use CAST/CNMR System from Delta software
• Hiroko Satoh, 9.2018: Annual Meeting of Japan Society for Molecular Science 2018, Fukuoka, Japan, Talk: Quantum Chemical Exploration of Structures and Stability of Dimerised Polycyclic Aromatic Hydrocarbons
• Hiroko Satoh, 3.2018: The 98th Annual Meeting of The Chemical Society of Japan, Tokyo, Japan, Talk: Exploration of Novel Carbon Structures: Double-layered Hexagonal Networks
• Jinggang Lan, 16.12.2018: Young researcher's Workshop on Zeolite material, Guangzhou, China, Talk: Towards rational design material by using density functional theory
• Jinggang Lan, 25.04.2018: PISACMS summer school, Paris, France, Poster: First-Principles Simulations of an Aqueous CO/Pt (111) Interface
• Jinggang Lan, 20.08.2018: LightChec Symposium: Solar Light to Chemical Energy Conversion, Les Diablerets, Switzerland, Poster: Insights into the interface CO/Pt(111) with water from First-Principles Simulations
• Vladimir Rybkin, 7.09.2018: Swiss Chemical Society Fall Meeting, Lausanne, Switzerland, Talk: Density Functional Embedding Theory: a Gaussian and Plane-waves Implementation for Periodic Systems
• Vladimir Rybkin, 11-13.06.2018: eSSENCE Multiscale Modelling Meeting, Uppsala, Sweden, Talk: Density Functional Embedding Theory: a Gaussian and Plane-waves Implementation for the Condensed Phase
• Vladimir Rybkin, 18-22.03.2018: ACS Spring National Meeting, New Orleans, USA, Talk: Spin-unrestricted second-order Moller-Plesset (MP2) forces for the condensed phase: Massively parallel implementation with application to the hydrated electron
• Jürg Hutter, 20.08.2018: LightChec Symposium: Solar Light to Chemical Energy Conversion, Les Diablerets, Switzerland, Talk: Molecules at Surfaces: DFT calculations of Structure and Reactivity
• Jürg Hutter, 2-4.07.2018: PASC18, Basel, Switzerland, Talk: Implementing a Sparse Tensor Linear Algebra Library for Electronic Structure Calculations
• Jürg Hutter, 28-29.05.2018: Simulations (and theory) in Physical chemistry: an International Kermesse in Paris, Paris, France, Talk: 25 years of ab initio simulations of liquid water
• Jürg Hutter, 30.03.2018: AIST Seminar, Tsukuba, Japan, Talk: MP2, RPA and GW within the Gaussian and Plane Waves Method
• Jürg Hutter, 29.03.2018: Tokyo University, Tsuneyuki Group Seminar, Tokyo, Japan, Talk: Structural and Dynamical Properties of Water from Density Functional and Wavefunction Methods
• Jürg Hutter, 29-31.01.2018: MaX International Conference, Trieste, Materials Design Ecosystem at the Exascale: High-Performance and High-Throughput Computing, Talk: MP2, RPA and GW within the Gaussian and Plane Waves Method

• 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

• 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

• Andreas Glöss, 3.-4.12.2015: PASC Program Review, Lugano, Switzerland: Poster PASC Materials Network: CP2K and QE
• Sebastiano Caravati, 3.-4.12.2015: PASC Program Review, Lugano, Switzerland: Poster Improving sparse matrix multiplication library performance for linear scaling DFT calculations in CP2K
• Florian Hodel, 27.11.2015: URPP LightChEC International year of light symposium, Zürich, Switzerland: Poster On the Search for the True Catalytic Ground State of a Water Oxidation Catalyst - Solvation Effects
• Florian Hodel, 27.11.2015: URPP LightChEC International year of light symposium, Zürich, Switzerland: Poster What Influences the Water Oxidation Activity of a Bio-Inspiired Molecular Co^II₄O₄ Cubane?
• Yeliz Gurdal, 27.11.2015: URPP LightChEC International year of light symposium, Zürich, Switzerland: Poster Non-innocent Adsorption of Co-pyrphyrin on Rutile(110)
• Yeliz Gurdal, 27.11.2015: URPP LightChEC International year of light symposium, Zürich, Switzerland: Poster Ab-initio Modeling of Co-pyrphyrin Adsorption on Reconstructed Au(111) Surface
• Jürg Hutter, 8.-11.11.2015: 18th Asian Workshop on First-Principles Electronic Structure Calculations, Tokyo, Japan: Talk Large Scale Condensed Matter Simulation with MP2 and RPA Methods
• Sandra Luber, 9.11.2015: Energy Materials and Nanotechnology - Meeting on Computation and Theory, Istanbul, Turkey: Invited Talk Biomimetic catalysts for water oxidation
• Jan Wilhelm, 5.10.2015: Dorothy Crowfoot Hodgkin Symposium, Zürich, Switzerland: Poster GW calculations in CP2K with Gaussian basis functions
• Patrick Seewald, 5.10.2015: Dorothy Crowfoot Hodgkin Symposium, Zürich, Switzerland: Poster Fast Method for Electron Repulsion Integrals of Periodic Systems
• Florian Hodel, 5.10.2015: Dorothy Crowfoot Hodgkin Symposium, Zürich, Switzerland: Poster On the Search for the True Catalytic Ground State of a Water Oxidation Catalyst - Solvation Effects
• Sandra Luber, 21.9.2015: Symposium on Theoretical Chemistry, Potsdam, Germany: Talk Computationally efficient approaches for liquids and homogeneous catalysis
• Sandra Luber, 14.9.2015: 2nd International Conference on Past and Present Research - Systems of Green Chemistry, Orlando, USA: Invited Talk Efficient cubane catalysts for artificial water-splitting
• Andreas Glöss, 10.-11.9.2015: 44th SPEEDUP Workshop on High-Performance Computing, Lugano, Switzerland: Poster DBCSR: Accelerated sparse matrix multiplication library
• Jürg Hutter, 6.-10.9.2015: PSI-k Meeting, San Sebastian, Spain: Talk MP2 and RPA calculations of liquid water
• Yeliz Gurdal, 6.-10.9.2015: PSI-k Meeting, San Sebastian, Spain: Poster Non-innocent Adsorption of Co-pyrphyrin on Rutile(110)
• Dorothea Golze, 6.-10.9.2015: PSI-k Meeting, San Sebastian, Spain: Poster Local density fitting within a Gaussian and plane waves approach
• Dorothea Golze, 4.9.2015: Swiss Chemical Society Fall Meeting 2015, Lausanne, Switzerland: Talk Local density fitting within a Gaussian and plane waves approach
• Sandra Luber, 3.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Talk Biomimetic catalysts for photochemical water oxidation
• Jan Wilhelm, 3.-4.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Poster GW calculations in CP2K with Gaussian basis functions
• Patrick Seewald, 3.-4.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Poster Fast Method for Electron Repulsion Integrals of Periodic Systems
• Florian Hodel, 3.-4.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Poster On the Search for the True Catalytic Ground State of a Water Oxidation Catalyst - Solvation Effects
• Yeliz Gurdal, 3.-4.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Poster Non-innocent Adsorption of Co-pyrphyrin on Rutile(110)
• Marcella Iannuzzi, 13.-17.7.2015: CECAM Workshop, Zurich, Switzerland: Organiser 4th CP2K Tutorial
• Jürg Hutter, 13.-17.7.2015: CECAM Workshop, Bremen, Germany: Co-organiser & Talk Next generation quantum based molecular dynamics: challenges and perspectives
• Jürg Hutter, 15.6.2015: Seminar Chemie, Karlsruhe, Deutschland: Talk Structural and Dynamical Properties of Water from Density Functional and Wavefunction Methods
• Sandra Luber, 4.6.2015: 2nd Frontiers in Computational Physics Conference: Energy Sciences, Zurich, Switzerland: Talk Investigation of efficient catalysts for artificial water splitting
• Andreas Glöss, 3.6.2015: PASC15 Conference, Zurich, Switzerland: Talk CP2K within the PASC-SN
• Marcella Iannuzzi, 3.6.2015: PASC15 Conference, Zurich, Switzerland: Talk Formation of Defects and Self-Healing Processes in Single Layer Hexagonal Boron Nitride Supported on Rh(111)
• Dorothea Golze, 1.-3.6.2015: PASC15 Conference, Zurich, Switzerland: Poster Local density fitting within Gaussian and plane waves approach
• Florian Hodel, 1.-3.6.2015: PASC15 Conference, Zurich, Switzerland: Poster Solvation Effects on Electronic Energy Differences of a Co-Cubane
• Andreas Glöss, 1.-3.6.2015: PASC15 Conference, Zurich, Switzerland: Poster DBCSR: Accelerated sparse matrix multiplication library
• Yeliz Gurdal, 1.-3.6.2015: PASC15 Conference, Zurich, Switzerland: Poster Ab-initio Modeling of Co-pyrphyrin Adsorption on Reconstructed Au(111) Surface
• Sandra Luber, 16.5.2015: Bunsentagung, Bochum, Germany: Talk How can solvent effects be considered in computational vibrational spectroscopy?
• Yeliz Gurdal, 8.-10.5.2015: CECAM Workshop: Emergent Structural and Electronic Phenomena at Interfaces of Nanoscale Oxides, Lausanne, Switzerland: Poster Density Functional Theory Modeling of Co-Pyrphyrin Adsorption on Rutile(110) Surface
• Sandra Luber, 17.3.2015: DPG Spring Meeting, Berlin, Germany: Talk New Spectroscopic Approaches for Periodic Systems
• Sandra Luber, 5.3.2015: APS March Meeting, San Antonio, TX, USA: Talk New Spectroscopic Approaches for Periodic Systems
• Marcella Iannuzzi, 9.-11.2.2015: Towards Reality in Nanoscale Materials VIII, Levi, Finland: Talk Formation of defects and self-healing processes in single layer hexagonal boron nitride supported on Rh(111)
• Jürg Hutter, 6.2.2015: UK CP2K Users Meeting, London, United Kingdom: Talk CP2K: Past, Present, Future
• Dorothea Golze, 11.-15.1.2015: CCTC Conference A Voyage From Molecules to Materials with Numerical Methods for Quantum Chemistry, Tromso-Kirkenes-Tromso, Norway: Poster Local density fitting within Gaussian and plane waves approach

2014

• Sandra Luber, 9.12.2014: Seminar for Theoretical Chemistry, University of Stuttgart, Germany: Invited Talk Efficient calculation of spectroscopic properties
• Yeliz Gurdal, 6.10.2014: 9th Annual Dorothy Crowfoot Hodgkin Symposium, Zurich, Switzerland: Posters Ab-initio Modeling of TiO₂-based Photo-Catalysis for Water Reduction, Research Poster Award, 2nd Prize
• Sandra Luber, 5. - 10.10.2014: WATOC 2014, Santiago, Chile: Posters New Approaches for the Calculation of Local Properties and Investigation of efficient catalysts for artificial water splitting
• Yeliz Gurdal, 9.-12.9.2014: URRP Summer School, Les Diablerets, Switzerland
• Dorothea Golze, 11.9.2014: Fall Meeting of the Swiss Chemical Society, Zurich, Switzerland: Poster Local density fitting within Gaussian and plane waves approach
• Ralph Koitz, 11.9.2014: Fall Meeting of the Swiss Chemical Society, Zurich, Switzerland: Contributed Talk Ab initio Simulation of Molecular Networks on the Surface of Water
• Florian Hodel, 11.9.2014: Fall Meeting of the Swiss Chemical Society, Zurich, Switzerland: Poster Computational Investigations of Potential Water Oxidation Catalysts
• Jürg Hutter, 8.-10.9.2014: NCCR MARVEL Review and Retreat, EPF Lausanne, Switzerland: Talk CP2K: Current Status and New Developments
• Andreas Glöss, 4.9.2014: 43rd SPEEDUP Workshop on High-Performance Computing, Geneva, Switzerland, Poster DBCSR: Steps toward a general purpose sparse matrix multiplication library
• Jürg Hutter, 25.-29.8.2014: CECAM Conference "Addressing Challenges for First-Principles Based Modeling of Molecular Materials", Lausanne, Switzerland: Talk MP2 and RPA calculations of liquid water
• Florian Hodel, 24.-28.8.2014: EuroBIC12, Zurich, Switzerland: Poster Computational Investigations of Potential Water Oxidation Catalysts
• Ralph Koitz, 10.-14.8.2014: ACS National Meeting, San Francisco, USA: Poster Ab-initio simulation of two-dimensional networks on the surface of water
• Ralph Koitz, 6.8.2014: SUNCAT Seminar, Stanford University, USA: Invited Talk Metal-Supported Boron Nitride: A New Substrate for Oxygen Activation
• Ari Paavo Seitsonen, 5.-7.6.2014: Clusters 2014: Workshop on Reactivity and catalysis of metallic nanoclusters, Aalto University, Otaniemi, Finland: Co-organiser
• Florian Hodel, 3.6.2014: Doktorandentag 2014, Zurich, Switzerland: Talk Investigation of Reaction Pathways and (Free) Energies using Metadynamics and the Nudged-Elastc-Band Method
• Yeliz Gurdal, 2.-3.6.2014: PASC 2014, Zurich, Switzerland: Poster TiO₂ -based Photo-Catalysis for Water Reduction
• Dorothea Golze, 2.-3.6.2014: PASC 2014, Zurich, Switzerland: Poster Local density fitting within Gaussian and plane waves approach
• Ralph Koitz, 2.-3.6.2014: PASC 2014, Zurich, Switzerland: Poster Ab-initio simulation of two-dimensional networks on the surface of water, Best Poster Award Material Science
• Ari Paavo Seitsonen, 3.-5.6.2014: Atomic structure of nanosystems from first-principles simulations and microscopy experiments (Physics Boat), Helsinki-Stockholm-Helsinki
• Andreas Glöss, 2.-3.6.2014: PASC-Conference 2014, Zurich, Switzerland, Poster DBCSR: Steps toward a general purpose sparse matrix multiplication library
• Ari Paavo Seitsonen, 12.-15.5.2014: Recent progress in adiabatic and non-adiabatic methods in quantum dynamic, CECAM-Lausanne: Co-organiser
• Ralph Koitz, 30.3.-4.4.2014: DPG Spring Meeting, Dresden, Germany: Contributed Talk Ab-initio Simulation of Molecular Networks on the Surface of Water
• Sandra Luber, 12.-14.3.2014: Long time dynamics from short time simulations, CECAM-Lugano: Contributed poster " Calculation of local properties "
• Ari Paavo Seitsonen, 9.-15.3.2014: 27. Symposium on Surface Science 2014, St Christof am Arlberg: Poster contribution " On the electronic structure of Au(111), studied with density functional theory "
• Yannick Misteli, 10.-13.2.2014: PRACE Winter School 2014, Tel Aviv, Israel
• Ari Paavo Seitsonen, 10.-12.2.2014: Towards Reality in Nanoscale Materials VII, Levi, Finland: Oral contribution " Adsorption of molecules on the h-BN/Rh(111) nanomesh "
• Ari Paavo Seitsonen, 28.-29.1.2014: Discussion meeting Pseudo potentials and PAW atomic data: Beyond a "black art"?, Paris
• Dorothea Golze, 9.-11.1.2014: International workshop on computational physics and materials science ("Total energy and force methods"), Lausanne: Poster " Implementation of image charges in QM/MM "
• Mauro Del Ben, 9.-11.1.2014: International workshop on computational physics and materials science ("Total energy and force methods"), Lausanne: Poster " MP2 Energy Gradients with Resolution-of-Identity Approximation in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach "
• Ari Paavo Seitsonen, 9.-11.1.2014: International workshop on computational physics and materials science ("Total energy and force methods"), Lausanne: Posters " Dynamical crossover at the liquid-liquid transformation of a compressed molten alkali metal " and " A workshop memoir: Implementing the converse approach to NMR chemical shifts using Quantum ESPRESSO "
• Yeliz Gürdal, Marcella Iannuzzi, 9.-11.1.2014: International workshop on computational physics and materials science ("Total energy and force methods"), Lausanne
• Ari Paavo Seitsonen, 8.1.2014: Quantum ESPRESSO Developers' Meeting, Lausanne
• Florian Hodel, 6.-17.1.2014: MolSim2014, Amsterdam

2013

• Ari Paavo Seitsonen, 12.-17.12.2013: Advanced Quantum ESPRESSO Developer Training, Trieste: Invited lectures and terminal sessions
• Mandes Schönherr, Yannick Misteli, 3.-4.12.: PRACE PATC Course: Node-Level Performance Engineering, LRZ Munich
• Ari Paavo Seitsonen, 26.11.-1.12.: Invited scientific supervision and CPU-GPU machine installation, Oran, Algeria: Invited oral presentaiton " Usage of VMD for scientific visualisation from molecular dynamics "
• Ari Paavo Seitsonen, 7.-11.10.: CECAM tutorial Calculation of Solid-State NMR and EPR Parameters Using the GIPAW Method, ETH Zurich: Organiser
• Dorothea Golze, 2.-4.10.: Visit to Carine Michel, Laboratoire de Chimie, ENS de Lyon, France: Invited seminar " Adsorption processes at metallic interfaces: An image charnge augmented QM/MM approach "
• Ari Paavo Seitsonen, 9.-13.9.: EMLG-JMLG annual meeting 2013, Lille, France: Oral presentation " Dynamical crossover at the liquid-liquid transformation of a compressed molten alkali metal "
• Mandes Schönherr and Andreas Glöss, 6.9.: CSCS User's Day, Lucerne
• Jürg Hutter, 2.-6.9.: CPMD-meeting 2013: Matter, life, light from ab initio molecular dynamics, Leipzig, Germany: Invited oral contribution " The GPW-RI Method for Periodic Hartree-Fock, MP2, and RPA Calculations "
• Marcella Iannuzzi, 2.-6.9.: CPMD-meeting 2013: Matter, life, light from ab initio molecular dynamics, Leipzig, Germany: Invited oral contribution " Adsorption processes on metallic surfaces "
• Dorothea Golze, 2.-6.9.: CPMD-meeting 2013: Matter, life, light from ab initio molecular dynamics, Leipzig, Germany: Poster
• Ari Paavo Seitsonen, 2.-6.9.: CPMD-meeting 2013: Matter, life, light from ab initio molecular dynamics, Leipzig, Germany
• Dorothea Golze, 21.-26.7.: Summer school "Basic Concepts and First-Principles Computations for Surface Science: Applications in Chemical Energy Conversion and Storage", Norderney, Germany: Poster "Implementation of the image charge method in QM/MM"
• Dorothea Golze, 9.-12.7.: PASC Junior Retreat, Männedorf, Zurich: Poster
• Sandra Luber, 9.-12.7.: PASC Junior Retreat, Männedorf, Zurich: Poster
• Mauro Del Ben, 9.-12.7.: PASC Junior Retreat, Männedorf, Zurich: Poster
• Ralph Koitz, 9.-12.7.: PASC Junior Retreat, Männedorf, Zurich: Poster
• Yannick Misteli, 9.-12.7.: PASC Junior Retreat, Männedorf, Zurich: Poster
• Mandes Schönherr, 9.-12.7.: PASC Junior Retreat, Männedorf, Zurich: Poster
• Ari Paavo Seitsonen, 3.-4.7.: CECAM workshop New insights on simulations, theory and experiments in supercooled water, CECAM headquarter, Lausanne
• Ari Paavo Seitsonen, 3.7.: Rapporteur in the PhD committee of Manuel Dömer, LCBC, Ecole Polytechnique Fédérale, Lausanne
• Ari Paavo Seitsonen, 25.6.: CECAM workshop Liquid/solid interface: Structure and dynamics from spectroscopy and simulations, CECAM headquarter, Lausanne
• Sandra Luber, 9.-14.6.: Aimdb2013: Summer School on ab initio Molecular Dynamics for Biomolecules, S. Stefano di Sessanio (L'Aquila), Italy
• Jürg Hutter, 2.-7.6.: Molecular Quantum Mechanics, Electron correlation: The many-body problem at the heart of chemistry, Lugano: Invited oral presentation " The GPW-RI method for periodic Hartree-Fock, MP2 and RPA calculations "
• Dorothea Golze, 2.-7.6.: Molecular Quantum Mechanics, Electron correlation: The many-body problem at the heart of chemistry, Lugano: Poster " Implementation of the image charge method in QM/MM "
• Sandra Luber, 2.-7.6.: Molecular Quantum Mechanics, Electron correlation: The many-body problem at the heart of chemistry, Lugano: Poster " Water oxidation in photosystem II "
• Ari Paavo Seitsonen, 4.-6.6.: Atomic structure of nanosystems from first-principles simulations and microscopy experiments, Helsinki-Stockholm: Contributed oral presentation " Hexagonal boron nitride on transition metal surfaces: A perspective from density functional theory "
• Konstanze Hahn, 3.-6.6.: Theory, simulation and modelling of SiGe nanostructures: From nanoelectronics to renewable energy, Lausanne
• Ari Paavo Seitsonen, 28.-31.5.: International conference Nanomeeting 2013, Minsk, Belarus: Contributed poster " Adsorption of an organic molecule on a corrugated BN/Rh(111) "nanomesh": Atomistic simulation using density functional theory "
• Konstanze Hahn, 8.5.: Università degli studi di Cagliari: Invited seminar " Advanced catalytic metal oxide surfaces from a theoretical point of view "
• Ari Paavo Seitsonen, 8.-10.4.: Surface-supported molecular nanostructures: Foundations and Functionality, IAS Workshop, Technische Universität München: Invited oral presentation " Electronic and geometrical properties of h-BN nanomesh on transition metal surfaces: Computational investigations "
• Ari Paavo Seitsonen, 1.-6.4.: Nanotechnology for Next Generation High Efficiency Photovoltaics, International Spring School, Cargese, Corsica, France: Contributed poster " Computational study of defects in solar cell material CuInSe₂ "
• Yannick Misteli, 11.-15.3.: Iterative Linear Solvers and Parallelization, Stuttgart, Germany
• Ari Paavo Seitsonen, 11.-13.2.: Institute of Nanobiology and Structural Biology of GCRC ASCR, v.v.i., Nove Hrady, Czech Republic: Invited mini-tutorial " Introduction to CP2K "
• Ralph Koitz, 10.-15.3.: Frühjahrstagung der Deutsche Physikalisch Gesellschaft (Spring meeting of the German Physical Society), Regensburg, Germany: Contributed oral presentation " Large-Scale Moiré Patterns of hexagonal Boron Nitride on Cu(111): DFT Studies of Structural and Electronic Properties "
• Ari Paavo Seitsonen, 21.-23.2.: University of Strathclyde, Scotland: Invited group seminar " Introduction to CP2K "
• Ari Paavo Seitsonen, 11.-15.2.: Tutorial Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond, CECAM Headquarters, Lausanne: Organiser
• Ari Paavo Seitsonen, 4.2.: CIGS Mini-workshop, Defects in chalcopyrite solar cell materials, Aalto University, Finland: Informal oral contribution " Efficient implementation of hybrid functional in CP2K/QuickStep for condensed matter simulations "
• Jürg Hutter, 10.-12.1.: XVI international workshop on computational physics and materials science: Total energy and force methods, Trieste, Italy: Invited contribution " Efficient Implementation of Hartree-Fock Exchange, MP2, and RPA "
• Dorothea Golze, Marcella Iannuzzi, 10.-12.1.: XVI international workshop on computational physics and materials science: Total energy and force methods, Trieste, Italy: Contributed poster " Implementation of the image charge method in QM/MM "
• Mauro Del Ben, 10.-12.1.: XVI international workshop on computational physics and materials science: Total energy and force methods, Trieste, Italy: Contributed poster " Second Order Møller-Plesset Perturbation Theory and Random Phase Approximation Correlation Energies with Resolution-of-Identity Approximation: An Efficient and Massively Parallel Gaussian and Plane Waves Approach "
• Ari P Seitsonen, 10.-12.1.: XVI international workshop on computational physics and materials science: Total energy and force methods, Trieste, Italy: Contributed poster " CHP molecule filling the pores of the h­‐BN/Rh(111) nanomesh: A computational study "

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 Sn_1-xTi_xO₂(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"

Presented by members of Professor Hutter's group

2015

• Andreas Glöss, 3.-4.12.2015: PASC Program Review, Lugano, Switzerland: Poster PASC Materials Network: CP2K and QE
• Sebastiano Caravati, 3.-4.12.2015: PASC Program Review, Lugano, Switzerland: Poster Improving sparse matrix multiplication library performance for linear scaling DFT calculations in CP2K
• Florian Hodel, 27.11.2015: URPP LightChEC International year of light symposium, Zürich, Switzerland: Poster On the Search for the True Catalytic Ground State of a Water Oxidation Catalyst - Solvation Effects
• Florian Hodel, 27.11.2015: URPP LightChEC International year of light symposium, Zürich, Switzerland: Poster What Influences the Water Oxidation Activity of a Bio-Inspiired Molecular Co^II₄O₄ Cubane?
• Yeliz Gurdal, 27.11.2015: URPP LightChEC International year of light symposium, Zürich, Switzerland: Poster Non-innocent Adsorption of Co-pyrphyrin on Rutile(110)
• Yeliz Gurdal, 27.11.2015: URPP LightChEC International year of light symposium, Zürich, Switzerland: Poster Ab-initio Modeling of Co-pyrphyrin Adsorption on Reconstructed Au(111) Surface
• Jürg Hutter, 8.-11.11.2015: 18th Asian Workshop on First-Principles Electronic Structure Calculations, Tokyo, Japan: Talk Large Scale Condensed Matter Simulation with MP2 and RPA Methods
• Sandra Luber, 9.11.2015: Energy Materials and Nanotechnology - Meeting on Computation and Theory, Istanbul, Turkey: Invited Talk Biomimetic catalysts for water oxidation
• Jan Wilhelm, 5.10.2015: Dorothy Crowfoot Hodgkin Symposium, Zürich, Switzerland: Poster GW calculations in CP2K with Gaussian basis functions
• Patrick Seewald, 5.10.2015: Dorothy Crowfoot Hodgkin Symposium, Zürich, Switzerland: Poster Fast Method for Electron Repulsion Integrals of Periodic Systems
• Florian Hodel, 5.10.2015: Dorothy Crowfoot Hodgkin Symposium, Zürich, Switzerland: Poster On the Search for the True Catalytic Ground State of a Water Oxidation Catalyst - Solvation Effects
• Sandra Luber, 21.9.2015: Symposium on Theoretical Chemistry, Potsdam, Germany: Talk Computationally efficient approaches for liquids and homogeneous catalysis
• Sandra Luber, 14.9.2015: 2nd International Conference on Past and Present Research - Systems of Green Chemistry, Orlando, USA: Invited Talk Efficient cubane catalysts for artificial water-splitting
• Andreas Glöss, 10.-11.9.2015: 44th SPEEDUP Workshop on High-Performance Computing, Lugano, Switzerland: Poster DBCSR: Accelerated sparse matrix multiplication library
• Jürg Hutter, 6.-10.9.2015: PSI-k Meeting, San Sebastian, Spain: Talk MP2 and RPA calculations of liquid water
• Yeliz Gurdal, 6.-10.9.2015: PSI-k Meeting, San Sebastian, Spain: Poster Non-innocent Adsorption of Co-pyrphyrin on Rutile(110)
• Dorothea Golze, 6.-10.9.2015: PSI-k Meeting, San Sebastian, Spain: Poster Local density fitting within a Gaussian and plane waves approach
• Dorothea Golze, 4.9.2015: Swiss Chemical Society Fall Meeting 2015, Lausanne, Switzerland: Talk Local density fitting within a Gaussian and plane waves approach
• Sandra Luber, 3.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Talk Biomimetic catalysts for photochemical water oxidation
• Jan Wilhelm, 3.-4.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Poster GW calculations in CP2K with Gaussian basis functions
• Patrick Seewald, 3.-4.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Poster Fast Method for Electron Repulsion Integrals of Periodic Systems
• Florian Hodel, 3.-4.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Poster On the Search for the True Catalytic Ground State of a Water Oxidation Catalyst - Solvation Effects
• Yeliz Gurdal, 3.-4.9.2015: NCCR MARVEL Review and Retreat, Lausanne, Switzerland: Poster Non-innocent Adsorption of Co-pyrphyrin on Rutile(110)
• Marcella Iannuzzi, 13.-17.7.2015: CECAM Workshop, Zurich, Switzerland: Organiser 4th CP2K Tutorial
• Jürg Hutter, 13.-17.7.2015: CECAM Workshop, Bremen, Germany: Co-organiser & Talk Next generation quantum based molecular dynamics: challenges and perspectives
• Jürg Hutter, 15.6.2015: Seminar Chemie, Karlsruhe, Deutschland: Talk Structural and Dynamical Properties of Water from Density Functional and Wavefunction Methods
• Sandra Luber, 4.6.2015: 2nd Frontiers in Computational Physics Conference: Energy Sciences, Zurich, Switzerland: Talk Investigation of efficient catalysts for artificial water splitting
• Andreas Glöss, 3.6.2015: PASC15 Conference, Zurich, Switzerland: Talk CP2K within the PASC-SN
• Marcella Iannuzzi, 3.6.2015: PASC15 Conference, Zurich, Switzerland: Talk Formation of Defects and Self-Healing Processes in Single Layer Hexagonal Boron Nitride Supported on Rh(111)
• Dorothea Golze, 1.-3.6.2015: PASC15 Conference, Zurich, Switzerland: Poster Local density fitting within Gaussian and plane waves approach
• Florian Hodel, 1.-3.6.2015: PASC15 Conference, Zurich, Switzerland: Poster Solvation Effects on Electronic Energy Differences of a Co-Cubane
• Andreas Glöss, 1.-3.6.2015: PASC15 Conference, Zurich, Switzerland: Poster DBCSR: Accelerated sparse matrix multiplication library
• Yeliz Gurdal, 1.-3.6.2015: PASC15 Conference, Zurich, Switzerland: Poster Ab-initio Modeling of Co-pyrphyrin Adsorption on Reconstructed Au(111) Surface
• Sandra Luber, 16.5.2015: Bunsentagung, Bochum, Germany: Talk How can solvent effects be considered in computational vibrational spectroscopy?
• Yeliz Gurdal, 8.-10.5.2015: CECAM Workshop: Emergent Structural and Electronic Phenomena at Interfaces of Nanoscale Oxides, Lausanne, Switzerland: Poster Density Functional Theory Modeling of Co-Pyrphyrin Adsorption on Rutile(110) Surface
• Sandra Luber, 17.3.2015: DPG Spring Meeting, Berlin, Germany: Talk New Spectroscopic Approaches for Periodic Systems
• Sandra Luber, 5.3.2015: APS March Meeting, San Antonio, TX, USA: Talk New Spectroscopic Approaches for Periodic Systems
• Marcella Iannuzzi, 9.-11.2.2015: Towards Reality in Nanoscale Materials VIII, Levi, Finland: Talk Formation of defects and self-healing processes in single layer hexagonal boron nitride supported on Rh(111)
• Jürg Hutter, 6.2.2015: UK CP2K Users Meeting, London, United Kingdom: Talk CP2K: Past, Present, Future
• Dorothea Golze, 11.-15.1.2015: CCTC Conference A Voyage From Molecules to Materials with Numerical Methods for Quantum Chemistry, Tromso-Kirkenes-Tromso, Norway: Poster Local density fitting within Gaussian and plane waves approach

2014

• Sandra Luber, 9.12.2014: Seminar for Theoretical Chemistry, University of Stuttgart, Germany: Invited Talk Efficient calculation of spectroscopic properties
• Yeliz Gurdal, 6.10.2014: 9th Annual Dorothy Crowfoot Hodgkin Symposium, Zurich, Switzerland: Posters Ab-initio Modeling of TiO₂-based Photo-Catalysis for Water Reduction, Research Poster Award, 2nd Prize
• Sandra Luber, 5. - 10.10.2014: WATOC 2014, Santiago, Chile: Posters New Approaches for the Calculation of Local Properties and Investigation of efficient catalysts for artificial water splitting
• Yeliz Gurdal, 9.-12.9.2014: URRP Summer School, Les Diablerets, Switzerland
• Dorothea Golze, 11.9.2014: Fall Meeting of the Swiss Chemical Society, Zurich, Switzerland: Poster Local density fitting within Gaussian and plane waves approach
• Ralph Koitz, 11.9.2014: Fall Meeting of the Swiss Chemical Society, Zurich, Switzerland: Contributed Talk Ab initio Simulation of Molecular Networks on the Surface of Water
• Florian Hodel, 11.9.2014: Fall Meeting of the Swiss Chemical Society, Zurich, Switzerland: Poster Computational Investigations of Potential Water Oxidation Catalysts
• Jürg Hutter, 8.-10.9.2014: NCCR MARVEL Review and Retreat, EPF Lausanne, Switzerland: Talk CP2K: Current Status and New Developments
• Andreas Glöss, 4.9.2014: 43rd SPEEDUP Workshop on High-Performance Computing, Geneva, Switzerland, Poster DBCSR: Steps toward a general purpose sparse matrix multiplication library
• Jürg Hutter, 25.-29.8.2014: CECAM Conference "Addressing Challenges for First-Principles Based Modeling of Molecular Materials", Lausanne, Switzerland: Talk MP2 and RPA calculations of liquid water
• Florian Hodel, 24.-28.8.2014: EuroBIC12, Zurich, Switzerland: Poster Computational Investigations of Potential Water Oxidation Catalysts
• Ralph Koitz, 10.-14.8.2014: ACS National Meeting, San Francisco, USA: Poster Ab-initio simulation of two-dimensional networks on the surface of water
• Ralph Koitz, 6.8.2014: SUNCAT Seminar, Stanford University, USA: Invited Talk Metal-Supported Boron Nitride: A New Substrate for Oxygen Activation
• Ari Paavo Seitsonen, 5.-7.6.2014: Clusters 2014: Workshop on Reactivity and catalysis of metallic nanoclusters, Aalto University, Otaniemi, Finland: Co-organiser
• Florian Hodel, 3.6.2014: Doktorandentag 2014, Zurich, Switzerland: Talk Investigation of Reaction Pathways and (Free) Energies using Metadynamics and the Nudged-Elastc-Band Method
• Yeliz Gurdal, 2.-3.6.2014: PASC 2014, Zurich, Switzerland: Poster TiO₂ -based Photo-Catalysis for Water Reduction
• Dorothea Golze, 2.-3.6.2014: PASC 2014, Zurich, Switzerland: Poster Local density fitting within Gaussian and plane waves approach
• Ralph Koitz, 2.-3.6.2014: PASC 2014, Zurich, Switzerland: Poster Ab-initio simulation of two-dimensional networks on the surface of water, Best Poster Award Material Science
• Ari Paavo Seitsonen, 3.-5.6.2014: Atomic structure of nanosystems from first-principles simulations and microscopy experiments (Physics Boat), Helsinki-Stockholm-Helsinki
• Andreas Glöss, 2.-3.6.2014: PASC-Conference 2014, Zurich, Switzerland, Poster DBCSR: Steps toward a general purpose sparse matrix multiplication library
• Ari Paavo Seitsonen, 12.-15.5.2014: Recent progress in adiabatic and non-adiabatic methods in quantum dynamic, CECAM-Lausanne: Co-organiser
• Ralph Koitz, 30.3.-4.4.2014: DPG Spring Meeting, Dresden, Germany: Contributed Talk Ab-initio Simulation of Molecular Networks on the Surface of Water
• Sandra Luber, 12.-14.3.2014: Long time dynamics from short time simulations, CECAM-Lugano: Contributed poster " Calculation of local properties "
• Ari Paavo Seitsonen, 9.-15.3.2014: 27. Symposium on Surface Science 2014, St Christof am Arlberg: Poster contribution " On the electronic structure of Au(111), studied with density functional theory "
• Yannick Misteli, 10.-13.2.2014: PRACE Winter School 2014, Tel Aviv, Israel
• Ari Paavo Seitsonen, 10.-12.2.2014: Towards Reality in Nanoscale Materials VII, Levi, Finland: Oral contribution " Adsorption of molecules on the h-BN/Rh(111) nanomesh "
• Ari Paavo Seitsonen, 28.-29.1.2014: Discussion meeting Pseudo potentials and PAW atomic data: Beyond a "black art"?, Paris
• Dorothea Golze, 9.-11.1.2014: International workshop on computational physics and materials science ("Total energy and force methods"), Lausanne: Poster " Implementation of image charges in QM/MM "
• Mauro Del Ben, 9.-11.1.2014: International workshop on computational physics and materials science ("Total energy and force methods"), Lausanne: Poster " MP2 Energy Gradients with Resolution-of-Identity Approximation in the Condensed Phase: An Efficient and Massively Parallel Gaussian and Plane Waves Approach "
• Ari Paavo Seitsonen, 9.-11.1.2014: International workshop on computational physics and materials science ("Total energy and force methods"), Lausanne: Posters " Dynamical crossover at the liquid-liquid transformation of a compressed molten alkali metal " and " A workshop memoir: Implementing the converse approach to NMR chemical shifts using Quantum ESPRESSO "
• Yeliz Gürdal, Marcella Iannuzzi, 9.-11.1.2014: International workshop on computational physics and materials science ("Total energy and force methods"), Lausanne
• Ari Paavo Seitsonen, 8.1.2014: Quantum ESPRESSO Developers' Meeting, Lausanne
• Florian Hodel, 6.-17.1.2014: MolSim2014, Amsterdam

2013

• Ari Paavo Seitsonen, 12.-17.12.2013: Advanced Quantum ESPRESSO Developer Training, Trieste: Invited lectures and terminal sessions
• Mandes Schönherr, Yannick Misteli, 3.-4.12.: PRACE PATC Course: Node-Level Performance Engineering, LRZ Munich
• Ari Paavo Seitsonen, 26.11.-1.12.: Invited scientific supervision and CPU-GPU machine installation, Oran, Algeria: Invited oral presentaiton " Usage of VMD for scientific visualisation from molecular dynamics "
• Ari Paavo Seitsonen, 7.-11.10.: CECAM tutorial Calculation of Solid-State NMR and EPR Parameters Using the GIPAW Method, ETH Zurich: Organiser
• Dorothea Golze, 2.-4.10.: Visit to Carine Michel, Laboratoire de Chimie, ENS de Lyon, France: Invited seminar " Adsorption processes at metallic interfaces: An image charnge augmented QM/MM approach "
• Ari Paavo Seitsonen, 9.-13.9.: EMLG-JMLG annual meeting 2013, Lille, France: Oral presentation " Dynamical crossover at the liquid-liquid transformation of a compressed molten alkali metal "
• Mandes Schönherr and Andreas Glöss, 6.9.: CSCS User's Day, Lucerne
• Jürg Hutter, 2.-6.9.: CPMD-meeting 2013: Matter, life, light from ab initio molecular dynamics, Leipzig, Germany: Invited oral contribution " The GPW-RI Method for Periodic Hartree-Fock, MP2, and RPA Calculations "
• Marcella Iannuzzi, 2.-6.9.: CPMD-meeting 2013: Matter, life, light from ab initio molecular dynamics, Leipzig, Germany: Invited oral contribution " Adsorption processes on metallic surfaces "
• Dorothea Golze, 2.-6.9.: CPMD-meeting 2013: Matter, life, light from ab initio molecular dynamics, Leipzig, Germany: Poster
• Ari Paavo Seitsonen, 2.-6.9.: CPMD-meeting 2013: Matter, life, light from ab initio molecular dynamics, Leipzig, Germany
• Dorothea Golze, 21.-26.7.: Summer school "Basic Concepts and First-Principles Computations for Surface Science: Applications in Chemical Energy Conversion and Storage", Norderney, Germany: Poster "Implementation of the image charge method in QM/MM"
• Dorothea Golze, 9.-12.7.: PASC Junior Retreat, Männedorf, Zurich: Poster
• Sandra Luber, 9.-12.7.: PASC Junior Retreat, Männedorf, Zurich: Poster
• Mauro Del Ben, 9.-12.7.: PASC Junior Retreat, Männedorf, Zurich: Poster
• Ralph Koitz, 9.-12.7.: PASC Junior Retreat, Männedorf, Zurich: Poster
• Yannick Misteli, 9.-12.7.: PASC Junior Retreat, Männedorf, Zurich: Poster
• Mandes Schönherr, 9.-12.7.: PASC Junior Retreat, Männedorf, Zurich: Poster
• Ari Paavo Seitsonen, 3.-4.7.: CECAM workshop New insights on simulations, theory and experiments in supercooled water, CECAM headquarter, Lausanne
• Ari Paavo Seitsonen, 3.7.: Rapporteur in the PhD committee of Manuel Dömer, LCBC, Ecole Polytechnique Fédérale, Lausanne
• Ari Paavo Seitsonen, 25.6.: CECAM workshop Liquid/solid interface: Structure and dynamics from spectroscopy and simulations, CECAM headquarter, Lausanne
• Sandra Luber, 9.-14.6.: Aimdb2013: Summer School on ab initio Molecular Dynamics for Biomolecules, S. Stefano di Sessanio (L'Aquila), Italy
• Jürg Hutter, 2.-7.6.: Molecular Quantum Mechanics, Electron correlation: The many-body problem at the heart of chemistry, Lugano: Invited oral presentation " The GPW-RI method for periodic Hartree-Fock, MP2 and RPA calculations "
• Dorothea Golze, 2.-7.6.: Molecular Quantum Mechanics, Electron correlation: The many-body problem at the heart of chemistry, Lugano: Poster " Implementation of the image charge method in QM/MM "
• Sandra Luber, 2.-7.6.: Molecular Quantum Mechanics, Electron correlation: The many-body problem at the heart of chemistry, Lugano: Poster " Water oxidation in photosystem II "
• Ari Paavo Seitsonen, 4.-6.6.: Atomic structure of nanosystems from first-principles simulations and microscopy experiments, Helsinki-Stockholm: Contributed oral presentation " Hexagonal boron nitride on transition metal surfaces: A perspective from density functional theory "
• Konstanze Hahn, 3.-6.6.: Theory, simulation and modelling of SiGe nanostructures: From nanoelectronics to renewable energy, Lausanne
• Ari Paavo Seitsonen, 28.-31.5.: International conference Nanomeeting 2013, Minsk, Belarus: Contributed poster " Adsorption of an organic molecule on a corrugated BN/Rh(111) "nanomesh": Atomistic simulation using density functional theory "
• Konstanze Hahn, 8.5.: Università degli studi di Cagliari: Invited seminar " Advanced catalytic metal oxide surfaces from a theoretical point of view "
• Ari Paavo Seitsonen, 8.-10.4.: Surface-supported molecular nanostructures: Foundations and Functionality, IAS Workshop, Technische Universität München: Invited oral presentation " Electronic and geometrical properties of h-BN nanomesh on transition metal surfaces: Computational investigations "
• Ari Paavo Seitsonen, 1.-6.4.: Nanotechnology for Next Generation High Efficiency Photovoltaics, International Spring School, Cargese, Corsica, France: Contributed poster " Computational study of defects in solar cell material CuInSe₂ "
• Yannick Misteli, 11.-15.3.: Iterative Linear Solvers and Parallelization, Stuttgart, Germany
• Ari Paavo Seitsonen, 11.-13.2.: Institute of Nanobiology and Structural Biology of GCRC ASCR, v.v.i., Nove Hrady, Czech Republic: Invited mini-tutorial " Introduction to CP2K "
• Ralph Koitz, 10.-15.3.: Frühjahrstagung der Deutsche Physikalisch Gesellschaft (Spring meeting of the German Physical Society), Regensburg, Germany: Contributed oral presentation " Large-Scale Moiré Patterns of hexagonal Boron Nitride on Cu(111): DFT Studies of Structural and Electronic Properties "
• Ari Paavo Seitsonen, 21.-23.2.: University of Strathclyde, Scotland: Invited group seminar " Introduction to CP2K "
• Ari Paavo Seitsonen, 11.-15.2.: Tutorial Hybrid Quantum Mechanics / Molecular Mechanics (QM/MM) Approaches to Biochemistry and Beyond, CECAM Headquarters, Lausanne: Organiser
• Ari Paavo Seitsonen, 4.2.: CIGS Mini-workshop, Defects in chalcopyrite solar cell materials, Aalto University, Finland: Informal oral contribution " Efficient implementation of hybrid functional in CP2K/QuickStep for condensed matter simulations "
• Jürg Hutter, 10.-12.1.: XVI international workshop on computational physics and materials science: Total energy and force methods, Trieste, Italy: Invited contribution " Efficient Implementation of Hartree-Fock Exchange, MP2, and RPA "
• Dorothea Golze, Marcella Iannuzzi, 10.-12.1.: XVI international workshop on computational physics and materials science: Total energy and force methods, Trieste, Italy: Contributed poster " Implementation of the image charge method in QM/MM "
• Mauro Del Ben, 10.-12.1.: XVI international workshop on computational physics and materials science: Total energy and force methods, Trieste, Italy: Contributed poster " Second Order Møller-Plesset Perturbation Theory and Random Phase Approximation Correlation Energies with Resolution-of-Identity Approximation: An Efficient and Massively Parallel Gaussian and Plane Waves Approach "
• Ari P Seitsonen, 10.-12.1.: XVI international workshop on computational physics and materials science: Total energy and force methods, Trieste, Italy: Contributed poster " CHP molecule filling the pores of the h­‐BN/Rh(111) nanomesh: A computational study "

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 Sn_1-xTi_xO₂(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"