Navigation auf uzh.ch
Navigation auf uzh.ch
The seminars take place in Y19-J-98 at 10 am, unless otherwise noted.
| Date | Speaker | Title |
|---|---|---|
| 19.02 | Kick-off meeting | |
| 15.04 |
Cristiano Invernizzi (University of Insubria) |
Electronic Properties of Neurotransmitters in a Zeolite L-based Nanosensor |
| 22.04 | Nicolas Tavernier | Study of the adsorption of the peptide GPGG on the (101) surface of anatase TiO2 by AIMD and vibration spectra |
| 29.04 | Michelle Ernst | Still trying to study COFs for catalysis; and something about MOFs as well |
| Date | Speaker | Title |
|---|---|---|
| 18.09 | Kick-off meeting | |
| 25.09 | Stefano Battaglia | The shape of CASPT2 conical intersections |
| 23.10 | Nanchen Dongfang | Simulating STM with magnetic tip apex by first-principle calculations — at the inception of this journey |
| 06.11 | Augustin Bussy | Resolution-of-the-identity Hartree-Fock exchange with k-point sampling (aka RI-HFXk) |
| 20.11 | Beliz Sertcan | Exploring the Influence of Solvent on the Absorption and Fluorescence Spectra of Coumarin-6 |
| 27.11 | Yukun Bai (Tohoku University) | Integrating Quantum Chemistry Calculation and Molecular Dynamics Simulation for Thermosetting Polymers Formation Process |
| 04.12 | André Borrfors | Investigating Exciton Dynamics of Cysteine in Solution: pH Dependency and Charge Transfer |
| 11.12 | Michelle Ernst | Simulating COFs for catalysis |
| 18.12 | Florian Keller | Self-assembled Cobalt Nanoparticles – What is the role of boron in electrochemical watersplitting and nanoparticles? |
| Date | Speaker | Title |
|---|---|---|
| 20.02 | Kick-off meeting | |
| 27.02 | Augustin Bussy | Sparse tensor based methods for RI-HFX and post-HF gradients |
| 06.03 | Yuta Shuseki (NIMS) | Introduction of NIMS and glass research |
| 20.03 | Maria Bilichenko | Structure and dynamics of confined and bulk electrolyte solutions: from ab-initio simulations to neural network potentials |
| 27.03 | Fabian Belleflamme | Density-Corrected Density Functional Theory and the Elusive Hemibonding of the Aqueous Hydroxyl Radical |
| 03.04 | Guillaume Le Breton | Real-Time DFT with explicit electromagnetic field: application to XRays |
| 17.04 | Vincente Della Balda | Cloud Computing: Evading the pitfalls of setting up your own virtual machine with Science IT Computing Services |
| 24.04 | Beliz Sertcan | Challenges in calculating the absorption spectrum of covalent organic frameworks with TDDFT |
| 08.05 | Wenjing Li | Full Kinetic Image of CO2 electrolysis: from Different Hydrogenation Mechanism to Rational Design Strategy of Cu Catalyst |
| 17.05 | Frederick Stein | Implementation of RPA Gradients: Application to the Polymorphs of Benzene |
| Date | Speaker | Title |
|---|---|---|
| 26.09 | Kick-off meeting | |
| 03.10 | Prof. Jürg Hutter | Gaussian and Plane Waves Method and Gaussian Augmented and Plane Waves Methods |
| 10.10 | Prof. Jürg Hutter | Gaussian Basis Sets in CP2K |
| 17.10 | Vincenz-Maria Steiner | Methods to simplify the prediction of biotransformation reactivity as mediated by multicopper oxidases |
| 24.10 | Frederick Stein | |
| 31.10 | Nanchen Dongfang | A synergy between DFT simulations and experiments: towards 2D catalysis on oxide surface |
| 07.11 | Stefano Battaglia | Multiconfigurational Quantum Chemistry for Molecular Excited States |
| 14.11 | Fabian Belleflamme | Density-Corrected Density Functional Theory in CP2K |
| 21.11 | Max Rossmannek | Qiskit Nature with Primitives |
| 28.11 | Fernanda Nunes | Charge transfer in P3HT crystals |
| 05.12 | Arianit Avdyli | Low-frequency intra-/intermolecular coupled modes of crystalline bromoform investigated by DFT calculations |
| 12.12 | Michelle Ernst (HITS gGmbH - Heidelberg University) | Insights into the nature of host-guest interactions in emergent framework materials |
| Date | Speaker | Title |
|---|---|---|
| 21.02 | Kick-off meeting | |
| 21.03 | Maria Bilichenko | Structure and dynamics of electrolyte solutions from ab-initio simulations |
| 04.04 | Max Rossmannek | Quantum DFT-Embedding Algorithm for Electronic Structure Calculations |
| 11.04 | Beliz Sertcan | Excited-state properties for extended systems: Efficient hybrid density functional methods |
| 25.04 | Fernanda Nunes | Dynamic equilibrium at the HCOOH-saturated TiO2-water interface |
| 02.05 | Massimo Bocus (Ghent University) | The influence of nuclear quantum effects on proton hopping kinetics in the H-SSZ-13 zeolite through ab initio derived machine learning potentials |
| 16.05 | Ginea D'Ercole | Porphyrins on Silicene |
| 23.05 | Vincente Della Balda | Committee Neural Network Potentials: Active-Machine-Learning of Potential Energy Surfaces of Liquid and Confined Water |
| 30.05 | Anna Hehn | Towards efficient excited-state dynamics for periodic systems |
| Date | Speaker | Title |
|---|---|---|
| 20.09 | Kick-off meeting | |
| 27.09 | Anna Hehn | Theoretical spectroscopy for large scale applications - the TDDFT module in CP2K |
| 04.10 | Gabriele Tocci | Gauge Invariance in the Transport Properties of Liquids: Consequences for Nanofluidics |
| 11.10 | Nanchen Dongfang |
Oxygen vacancy in cuprous oxide from first principles |
| 18.10 | Casper Camenisch | A computational Investigation of (CeO2)6 Clusters and their Interaction with CO2 |
| 25.10 | Yasmine Al-Hamdani | Finding synergy between DFT simulations and experiments: Two case-studies and a side-dish of QMC |
| 01.11 | Henryk Laqua (LMU Munich) | Accelerating the Computation of Fock-exchange with Seminumerical Integration |
| 08.11 | Frederick Stein | Gradients for RI-MP2-based Double-Hybrid Functionals: Implementation and Benchmarks |
| 22.11 | Giacomo Melani | An unfinished tale of three surfaces: from Pt to TiO2, passing through hBN |
| 29.11 | Fernanda Nunes | Charge transfer studies applied to organic and hybrid solar cell materials |
| 06.12 | Beliz Sertcan | Kinetic trapping of noble gases in MFU-4: The complete picture |
| Date | Speaker | Title |
|---|---|---|
| 15.02. | Kick-off meeting | |
| 22.02. | Stephen Cox | Dielectric response with short-ranged electrostatics |
| 01.03. | Augustin Bussy |
Latest updates on TDDFT core level spectroscopy and correction scheme |
| 08.03. | Vladimir Rybkin |
Density functional embedding formulation using basis functions products |
| 15.03. | Christof Holzer | Low-scaling seminumerical algorithms for accessing excited-state properties of extended systems |
| 22.03. | Sebastian Spicher | From Biomacromolecules to Metal-Organic Frameworks: Development and Application of GFN-FF |
| 29.03. | Anna Piras | How can we predict the performance of graphene-based sensors? |
| 12.04. | Miguel Caro | Machine learning in your (atomic) soup: from general-purpose interatomic potentials to specialty models |
| 19.04. | Tiziano Müller | CP2K & AIIDA: The end of a journey |
| 26.04. | Reinhard Maurer | Computational insights into light- and electron-driven chemistry at surfaces |
| 03.05. | Fabian Belleflamme | Combining accuracy with linear-scaling efficiency: Energies and nuclear gradients for a variational formulation of the Harris functional as correction to subsystem DFT |
| 10.05. | Maria Bilichenko | Diffusio-osmotic transport of hydrophobic solutes and slippage opacity of two-dimensional materials |
| 17.05. | Cleber Marchiori | Atomic scale modelling of organic materials for solar energy conversion |
| 31.05. | Max Rossmannek | Quantum-DFT Embedding Algorithm for Electronic Structure Calculations |
| 14.06. | Beliz Sertcan | A computational study of kinetic trapping of noble gases in metal organic frameworks |
| Date | Speaker | Title |
|---|---|---|
| 14.09. | Augustin Bussy | Efficient ab-initio correction scheme for XAS LR-TDDFT |
| 21.09. | Kristjan Eimre | Computational characterization of graphene nanostructures on metal surfaces |
| 28.09. | Gabriele Tocci | A molecular perspective of the water contact layer and of ion adsorption to aqueous interfaces |
| 05.10. | Beliz Sertcan | Corrections on GFN-xTB for halogen bonding |
| 19.10. | Giacomo Melani |
From Molecular Adsorbates to Organic Chromophores on h-BN: A (Real-Time) Density Functional Theory Study |
| 02.11. | Maria Bilichenko | Atomistic modelling of water and electrolyte solutions on two-dimensional materials |
| 09.11. | Shinji Kohara | Understanding diffraction patterns of glassy, liquid and amorphous materials via persistent homology analyses |
| 23.11. | Valentina Tozzini | 2D materials and beyond: a perspective from multi-scale modeling |
| 30.11. | Igor Sokolov | Microcanonical and finite temperature ab initio molecular dynamics simulations on quantum computers |
| 07.12. |
Frederick Stein |
Double-Hybrid DFT Functionals for the Condensed Phase: Gaussian and Plane Waves Implementation and Evaluation |
| 14.12. | Tiziano Müller | Towards K point support in CP2K's HF implementation |
| 18.01. | Tushar Singh Thakur | Modelling of GaAs nanowire growth mechanism using a neural network potential |
| Date | Speaker | Title | |
|---|---|---|---|
| 24.02. |
Augustin Bussy Frederick Stein |
Simulating X-Ray Absorption Spectroscopy with time-dependent DFT: Project Overview Range-Separated Double-Hybrid Functionals |
|
| 02.03. | Gabriele Tocci |
Ab Initio Molecular Dynamics for Nanoscale Osmotic Energy Conversion |
|
| 09.03. | Vladimir Rybkin |
Quantum Dynamics of the Solvated Electron from Many-body Electronic Structure Theory and Machine Learning |
|
| 23.03. | Yasmine Al-Hamdani |
Scouting for single atoms that give the ferrocene molecule a magnetic moment |
|
|
30.03. |
Maria Bilichenko |
Multiscale modeling of liquids and electrolyte solutions under confinement |
|
| 06.04. | Fernanda Brandalise Nunes |
H2 dynamics induced by ultrafast laser pulse |
|
| 27.04. | Giacomo Melani |
From Ehrenfest to Green: A possible route to study aqueous metal interfaces under bias potentials |
|
| 04.05. |
Michela Pauletti |
Properties of liquid systems: Force field, DFTB, xTB |
|
| 11.05. | Patrick Seewald | RI-Hartree-Fock-Exchange for bulk periodic systems | |
| 25.05. | Gionata Riccabella | Development of Machine-Learned Potentials for the Description of Solvated Na+ and K+ Ions | |
| 08.07. | Martin Brehm | Predicting Vibrational Spectra of Periodic Bulk Phase Systems | |
| 13.07. | Max Rossmannek | Quantum Embedding Techniques |
| Date | Speaker | Title |
|---|---|---|
| 23.09. | Michela Pauletti |
A Potential for Kim - Gordon |
| 30.09. | Fabian Belleflamme | Variational formulation of Harris functional and nuclear gradients via Lagrangian method |
| 07.10. | Denis Tikhonov |
Simulation of pump-probe mass-spectra using BOMD |
| 14.10. | Giacomo Melani |
A nonadiabatic perspective on molecular adsorption at metal surfaces: CO and H on Pt |
| 21.10. | Frederick Stein |
Range-Separated Double-Hybrid Functionals |
| 28.10. |
Tiziano Müller |
CP2K Tools for Users and Developers |
| 04.11. |
Amin Jafarzadeh |
Atomistic simulations of plasma-surface interactions |
| 11.11. |
Augustin Bussy |
The XAS_TDP Method: Implementation, Scaling and Benchmarks |
| 25.11. | Beliz Sertcan | Benchmarking Tight-Binding Predictions for Metal-Organic Frameworks |
| 02.12. | Jinggang Lan |
Control on quantum dynamics using Generalized Langevin Equation thermostats and machine learning based potential |
| 16.12. | Anna Hehn | Structural characterisation of Ru clusters |
| Date | Speaker | Title |
|---|---|---|
| 18.02. | Fernanda Nunes | From electron scattering to transient absorption spectroscopy |
| 25.02. | Frederick Stein | Implementation of a Rank Reduction Scheme for the Cubic Scaling RPA Algorithm in CP2K |
| 4.03. | Edward Ditler | Numerical evaluation of QM integrals |
| 11.03. | - | |
| 18.03. | Anna Hehn | Simplified Tamm Dancoff Approximation |
| 25.03. | Jinggang Lan | Self-ionization of water at aqueous Pt interface |
| 1.04. | - | |
| 8.04. | Noah Baumann | CO2 Adsorption on the CeO2(111) Surface: Assignment of Vibrational Spectra by First Principles Simulations |
| 15.04. | Charlotte Mueller | Localization of Kohn-Sham orbitals via QR decomposition |
| 22.04. | - | |
| 29.04. | Vladimir Rybkin | Gaussian and Plane Waves Implementations of Density Functional Embedding Theory |
| 6.05. | Patrick Seewald |
Cubic-Scaling RPA revisited |
| 13.05 | Gabriele Tocci |
Atomistic insights into water and ionic transport under confinement |
| 20.05 | Yasmine Al-Hamdani |
Using quantum Monte Carlo to establish interaction energies in not-so-small systems |
| Date | Speaker | Title |
|---|---|---|
| 17.09. | Kick-off meeting | |
| 24.09. | Jinggang Lan | Validation of finite electric field/displacement method |
| 1.10. | - | |
| 8.10. | Anna Hehn | Local resolution of the identity for time dependent density functional theory |
| 15.10. | Dr. Sebastian Hoefener (KIT) | Computing molecular properties in complex environments using frozen-density embedding methods |
| 22.10. | Michela Pauletti | Force Field Calculations and properties of liquid systems |
| 29.10. | Augustin Bussy | Further developments in XAS linear response TDDFT |
| 5.11. | Tiziana Musso | Re-photosensitizers on alumina thin films and phosphonic acid on titania: an interplay between simulations and experiments |
| 12.11. | Ilia Sivkov | DBCSR - progress report |
| 19.11. | Prof. Laurent Joly (Université Lyon) - in Y34-K-01 | Molecular views on osmotic flows |
| 26.11. | Patrick Seewald | Tensor API for AO-based RI methods and benchmarks of MME integrals |
| 3.12 | Kristjan Eimre (EMPA) | Computational study of indenofluorene-based polymers and AiiDA-based scanning probe workflows |
| 10.12 | Fabian Belleflamme | Development and implementation of higher order multipole moments for periodic systems |
| 17.12. | Tiziano Müller | CP2K & The surrounding software landscape |
| Date | Speaker | Title |
|---|---|---|
| 12.02. | Kick-off meeting | |
| 19.02. | Alfio Lazzaro | DBCSR: Basic Tutorial |
| 26.02. | Gabriele Tocci | Second harmonic scattering of aqueous solutions from atomistic simulations |
| 05.03. | Augustin Bussy | Time-Dependent Density Functional Theory for X-Rays Absorption Spectra Calculations |
| 12.03. | Vladimir Rybkin | Dynamics of the bulk hydrated electron from many-body electronic structure theory |
| 19.03. | Tiziana Musso | Investigation of the adsorption of Tungsten Oxide clusters on Boron Nitride |
| 26.03. | - | |
| 02.04. | - | |
| 09.04. | Tiziano Müller | What is this Git about? |
| 16.04. | Michela Pauletti | Interfaces and properties of liquid systems |
| 23.04. | Han Ruocheng, ETH | |
| 23.04. | Marcella Mauri Iannuzzi | Nanostructures at interfaces: how to understand the wavy flatland with computers (UZH Zentrum, Aula, KOL G 201, 19:30) |
| 30.04. | Patrick Seewald | Optimization Strategies for Tensor Contractions in Electronic Structure Methods |
| 07.05. | - | |
| 14.05. | Jinggang Lan | First-Principles Simulations of Aqueous CO/Pt(111) Interface |
| 21.05. | - | |
| 01.06. | Noah Baumann | Benchmarks of metal oxides : a comparison of basis sets for PBE functional - at 10:30am in Y34-K-12 |
| Date | Speaker | Title |
|---|---|---|
| 18.09. | Kick-off meeting | |
| 25.09. | - | - |
| 02.10. | Kristjan Eimre, EMPA | Electrical and thermal simulations of copper surface defects in high electric field |
| 09.10. | Halua Pinto de Magalhães | Diverging effects of isotopic fractionation upon molecular diffusion of noble gases in water |
| 16.10. | Michela Pauletti | Subsystem DFT and studies on liquid systems |
| 23.10. | Gabriele Tocci | Water Slip on 2D Materials from Ab Initio Molecular Dynamics |
| 30.10. | Tiziano Müller | Assessment of CP2K for Solid State Calculations |
| 06.11. | Fabian Belleflamme | Correction schemes to subsystem DFT |
| 13.11. | Priyank Vijaya Kumar, ETH Zurich |
Plasmon-enhanced catalysis on core-shell metallic nanoparticles |
| 20.11. | Alfio Lazzaro | Sparse algebra |
| 27.11. 13:00 |
Frederick Stein, TU Dresden |
Density-Functional Based Tight-Binding Methods in the Framework of Kohn-Sham Density-Functional Theory |
| 04.12. | - | |
| 11.12. | Hiroko Satoh | “Maizo” Chemistry Project - Exploration of New Carbon Allotropes |
| 18.12. | Group meeting |
| Date | Speaker | Title |
|---|---|---|
| 20.02. | Kick-off meeting | |
| 27.02. | - | |
| 28.02. 10:00 Y13-K-05 | Robin Chaudret, Scienomics | Demonstration of MAPS capabilities for complex materials modeling (Webinar) |
| 02.03. 17:00 Y17-M-05 | Sandra Luber | Fluctuation-dissipation theorem (Guest lecture) |
| 06.03. | Jan Wilhelm | Periodic GW calculations in a Gaussian basis |
| 13.03. | Vladimir Rybkin | Electronic structure embedding: a personalized outlook |
| 20.03. | Tiziana Musso | Investigation of the Adsorption of Phosphonic Acid on the Rutile TiO2(110) Surface for water splitting applications |
| 27.03. | Alfio Lazzaro | Communication-optimal Matrix-Matrix Multiplication |
| 03.04. | Patrick Seewald | Towards low-scaling RI-SVS Hartree-Fock exchange |
| 10.04. | - | |
| 17.04. | - | (Easter) |
| 24.04. | Jinggang Lan | Vibrational Spectroscopy Simulations of CO adsorption on Pt surface |
| 27.04. | Mauro Del Ben | Speed-up of GW Full-Frequency Calculations using the Static Dielectric Matrix Subspace Approximation |
| 01.05. | - | (Labor Day) |
| 08.05. | - | - |
| 15.05. | Mauro Alejandro Diaz Marquez, University of Groningen | Research projects: Adsorption in porous materials, Winger crystal, and endofullerenes |
| 22.05. | Augustin Bussy, EPFL Lausanne | Extensive Symmetry-Based Survey of Stabilization Pathways for Monolayer MoS2 T-phase from First-Principles |
| 29.05. | Yeliz Gürdal | Insight into Molecular Co-based Catalysts: H2 Production Cycle, Reduction Free Energies, and Ligand Switch |
| 15.6. 11:00 34-K-01 | Anna Hehn, Karlsruhe IT | Combining the random-phase approximation with the explicitly correlated wave-function ansatz |
| 19.06. 10:00 34-K-01 | Yeliz Gürdal | Theoretical Investigation of H2 Generation Systems: From Homogenous to Heterogeneous Photo-Catalysis |
| 19.06. 11:00 34-K-01 | Alfio Lazzaro | Increasing the Efficiency of Sparse Matrix-Matrix Multiplication with a 2.5D Algorithm and One-Sided MPI |
| Date | Speaker | Title |
|---|---|---|
| 19.09. | Kick-off meeting | |
| 26.09 | - | |
| 03.10 | Mauro Schilling | Ruthenium Catalyzed Water Oxidation: Calculation of Transition States and Activation Energies |
| 10.10 | Fabian Belleflamme, Department of Physics, University of Liège (Belgium) |
Ab Initio Molecular Dynamics Study of Water Dynamics in Nonporous Iron Oxide |
| 17.10 | Patrick Seewald | Sparse tensor linear algebra and 3-center ERIs in the context of low-scaling algorithms beyond DFT |
| 24.10 | Dorothea Golze | About core states and winged creatures |
| 31.10 | Hiroko Satoh | Potential Energy Hypersurface-Based Automatic Deduction of Conformational Transition Networks |
| 07.11 | Sebastiano Caravati | CP2K API Documentation generation |
| 14.11 |
Aliaksandr Yakutovich, |
Comparison of classical and ab-initio approaches to functionalized tip AFM simulation |
| 22.11 | Tiziano Müller | Optimizing algorithms for market making in automated trading |
| 29.11 | Shungo Koichi | Development of a data-centric stability test for iodanes by using the support vector machine |
| 05.12 | Vladimir Rybkin | Nuclear Quantum Effects on Aqueous Electron Attachment and Redox Properties |
| 12.12 | Yeliz Guerdal | Polypyridyl-Based Cobalt Catalysts in Water: Preliminary Results on Hydrogen Generation |
| 19.12 | Alfio Lazzaro | New MPI 3 functionality for matrix multiplication |
| Date | Speaker | Title |
|---|---|---|
| 08.02. | Kick-off meeting | |
| 15.02. | - | |
| 22.02. | Peter Deglmann, BASF Ludwigshafen | Overview of quantum-chemical modelling at BASF and ideas for the application of CP2K |
| 29.02. | Corina Keller | Masterthesis Progress Report: Simulation of Atomic-force microscopy |
| 07.03. | Jan Wilhelm | Application of GW to CdSe nanoclusters, LiH and linear acenes |
| 14.03. | Dorothea Golze | Molecular integral evaluation using solid harmonic Gaussian functions |
| 21.03. | Daniele Scopece, EMPA | Simulation of Al-O NEXAFS spectra with CP2K: an overview of a running project |
| 28.03. | - | Ostermontag/Easter Monday |
| 04.04. | Daniel Opalka, MPI Stuttgart | Alignment of electronic energy levels in aqueous solutions |
| 11.04. | Mauro Schilling | Ruthenium Catalyzed Water Oxidation – Calculation of Activation Energies for Different Pathways |
| 18.04. | Patrick Seewald | Analytical method for periodic electron repulsion integrals over Gaussian basis functions |
|
22.04., 14:00, Y34-K-12 |
Jinggang Lan, Autonomous University of Madrid | |
| 25.04. | Ralph Koitz | Large-scale Accuracy Quantification and Method Optimization: Deltatests, the FATMAN toolkit, and beyond |
|
29.04., 11:00, Y34-K-12 |
Tiziana Musso, COMP, Department of Applied Physics, Aalto University School of Science, Espoo, Finland | Simulation of functional interfaces |
| 02.05. | Corina Keller | Masterthesis Progress Report: Simulation of Dynamic Atomic Force Microscopy Images |
| 09.05. | Yeliz Gürdal | Aromatics versus Aliphatics: Exploring the reasons for Surface-Enhancement in 2D ATR IR Spectroscopy |
| 16.05. | - | (Pfingstmontag/Whit Monday) |
| 23.05. | Florian Hodel | Redox-Inert Cations Enhancing Water Oxidation Activity: The Crucial Role of Flexibility |
| 27.05. | Corina Keller | Simulation of Atomic-force microscopy (Masterthesis Presentation) |
| 30.05. | Tiziano Müller | Python in Teaching, Tooling and Development |
|
03.08. 14:00 |
Gavin O Jones, IBM Almaden | Computational Chemistry and Materials Discovery at IBM Research |
| 23.08. | Sergio Garcia Gonzalez | PhD Interview Talk |
| 05.09. 13:00 |
Jan Wilhelm | Large-scale cubic-scaling RPA correlation energy calculations using a Gaussian basis |
| Date | Speaker | Title |
|---|---|---|
| 21.09. | Kick-off meeting | |
| 28.09., 14:00, Y34-K-01 | Yeliz Gürdal | Adsorption of Co-Pyrphyrin on TiO2(110) and Au(111) Surfaces (URPP LightChEC Scientific Meeting) |
| 02.10., 14:00, Y34-K-01 | Ralph Koitz | Functional Two-Dimensional Materials: A Computational Study of Complex Processes at Interfaces |
| 05.10. | Dorothy Crowfoot Hodgkin Symposium | |
| 09.10., 14:00, Y34-K-01 | Ralph Koitz | Functional Two-Dimensional Materials: A Computational Study of Complex Processes at Interfaces (PhD Promotion Seminar) |
| 12.10. | Thomas Kedzierski | Computational investigation of h-BN-layer growth on Rh(111)-surfaces |
| 16.10., 14:30, Y34-K-01 | Thomas Kedzierski | Computational investigation of h-BN-layer growth on Rh(111)-surfaces (Master Presentation) |
| 26.10. | Eduardo Zoni (Università Milano-Bicocca) | Non-perturbative renormalization of the trace anomaly in SU(3) Yang-Mills theory |
| 02.11. | Philip Kraack | |
| 16.11. | Tiziano Müller | Novel self-interaction corrections in DFT |
| 20.11., 14:30, Y16-G-05 | Dorothea Golze | Efficient Methods to Reduce the Complexity of the Charge Density within Density Functional Theory for Large Systems |
| 23.11. | Mauro Schilling | Theoretical study on homogeneous water oxidation by cobalt aqua ions & Development of novel cubane-type water oxidation catalysts |
| 26.11., 15:00, Y16-G-05 | Dorothea Golze | Efficient Methods to Reduce the Complexity of the Charge Density within Density Functional Theory for Large Systems (PhD Promotion Seminar) |
| 30.11. | Yannick Misteli | Multi-Objective Optimization in Semi-Empirical Quantum Chemistry Methods: Applications to Liquid Water Simulations |
| 07.12. | Florian Hodel | What Influences the Water Oxidation Activity of a Bio-Inspired Molecular Co II4O 4Cubane? |
| 14.12. | Sebastiano Caravati | Second Generation Car-Parrinello MD: simulation of h-BN on Rh(111) |
| 18.12., 15:00, Y03-G-85 | Yannick Misteli | Multi-Objective Optimization in Semi-Empirical Quantum Chemistry Methods: Applications to Liquid Water Simulations (PhD Promotion Seminar) |
| Date | Speaker | Title |
|---|---|---|
| 12.01. | Kick-off meeting | |
| 19.01. | Ali Kachmar | Structural and vibrational properties of GexSe1-x melts from Car-Parrinello simulations |
| 23.02. | Tobias Krämer, Heriot-Watt University, Edinburgh | DFT Study of a Rhodium(I)(norbornane) Complex |
| 02.03. | 13:00-15:00 talks at URPP LightChEC Scientific Meeting, Y11 F 06 | |
| 09.03. | Yannick Misteli | Liquid Water: Investigation of Different Models from first principles to classical approaches |
| 16.03. | Florian Hodel | Solvation effects on electronic energy differences of a Co-cubane |
| 23.03. | Dorothea Golze | Local density fitting: accuracy and performance |
| 30.03. | Mauro Del Ben | Minimax Approximation for the Evaluation of the Laplace-Opposite-Spin MP2 and direct-RPA Correlation Energies |
| 13.04. | Yeliz Gürdal | Pyrphyrin Adsorption on Au(111) Surface: Influence of Herringbone Reconstruction |
| 20.04. | Nicola Weder | Corrosion inhibition of aluminum in hydrochloric acid by thiourea derivatives: An experimental and quantum chemical approach |
| 27.04. | Jan Wilhelm | G0W0 method for the computation of energy eigenvalues: Theory, implementation and benchmark results |
| 04.05. | Ralph Koitz | 2D Networks on Water, Part II |
| 11.05. | Mauro Schilling | Mechanistic studies on Co2+ based photochemical water oxidation system and development of novel cubane-type water oxidation catalyst |
| 18.05. | Thomas Kedzierski | |
| 06.07., 14:00, Y34-K-01 | Frank Uhlig, Czech Academy of Sciences, Prague | Hydrated electrons, here, there and, everywhere |
| Date | Speaker | Title |
|---|---|---|
| 22.09. | Kevin Jorissen | Probing excited states of materials with x-ray and electron spectra |
| 29.09. | Rustam Khaliullin | ALMO DFT for molecular systems: efficiency and insight |
| 06.10. | Ralph Koitz | Metal-supported Boron Nitride: A New Substrate for Oxygen Activation |
| 08.10. 11:00 | Pablo Lopez, EPFL | TD-DFT Molecular Dynamics Simulations of ultrafast processes |
| 13.10. | Aliaksandr Yakutovich | Theoretical and experimental investigation of PdGa surfaces and their catalytic properties |
| 20.10. | Yeliz Gürdal | Pyrphyrin-Co and Water Adsorption on Rutile(110): Electronic Structure Analysis |
| 27.10. | Mauro Del Ben | A Periodic MP2, RPA and Boundary Condition Assessment of Hydrogen Ordering in Ice XV |
| 04.11. | Carine Michel, ENS Lyon | Water influence on the reactivity of alcohols/ketone on metallic surfaces |
| 10.11. | Florian Hodel | Co Cubanes as Water Oxidation Catalysts |
| 17.11. | Dorothea Golze | Wetting of water on the nanomesh - a theoretical study based on periodic RESP charge fitting |
| 24.11. | Yannick Misteli | Filling the DFTB Void |
| 01.12. | Sandra Luber | From subsystem density functional theory to non-innocent bridges |
| 08.12. | Jose Luis Vallespardo, EMPA | Orbital issues on photoactive molecules |
| 15.12. | Tiziano Müller, Dept. of Physics, UZH | Simulation of two-dimensional electron gases in heterostructures |
| Date | Speaker | Title |
|---|---|---|
| 17.02. | Sandra Luber | Calculation of local properties |
| 24.02. | Leopold Talirz | Fourier transform STS on graphene nanoribbons |
| 03.03. | Oliver Sala | The subtle effect of the solvent on competing reaction mechanisms involving λ3-iodanes: From the reaction profile to the minimal energy pathway on the free energy surface |
| 10.03. | Samuele Giani | Calculations of spectroscopical properties of extended systems |
| 17.03. | David Sidler | Catalytic activity of Au12 for CO oxidation |
| 24.03. | Ralph Koitz | Molecular networks on the surface of water |
| 31.03. | Mauro Del Ben | Monte Carlo simulation of bulk liquid water at ambient temperature and pressure: Climbing the Jacob's ladder of density functional approximations |
| 07.04. | Yeliz Gürdal | Electronic structure of photo-sensitiser/oxide interface: Pyrphyrin on TiO2 surface |
| 14.04. | Yannick Misteli | Multi-objective optimisation of parametres for self-consistent polarisation neglect of diatomic differential overlap (SCP-NDDO) |
| 28.04. | Dorothea Golze | Local density fitting within a Gaussian and plane waves approach: Energy and forces |
| 05.05. | Marcella Iannuzzi | Defects on h-BN nanomesh |
| 12.05. | Marcelo A Carignano | Atomistic modeling of water: From the standard ambient to the no man's land through the supercooled regime |
| 19.05. | Florian H Hodel | POMS and cubanes, simulations of water oxidation catalysts |
| 26.05. | Arobendo Mondal | - |
| Date | Speaker | Title |
|---|---|---|
| 26.09. | Andrzej Bil | Modifying the fullerene surface using endohedral guests |
| 30.09. | Marcella Iannuzzi | Beautiful Pht-flowers decorating the nanomesh |
| 07.10. | Ralph Koitz | TTPB on metallic and liquid surfaces: Toward network formation |
| 14.10. | Florian H Hodel | Toward electronic structure calculations of POMs in solution |
| 21.10. | Ari Paavo Seitsonen | Structure and dynamics in liquid alkali metals |
| 28.10. | David Sidler | Catalytic activity of Au12 for CO oxidation |
| 04.11. | Yannick Misteli | Multi-objective optimisation: Concepts and applications |
| 11.11. | Dorothea Golze | Local density fitting: Towards LRIGPW and LRIGAPW |
| 18.11. | Yeliz Gürdal | TiO2 as a photocatalyst: From structure to appliations |
| 25.11. | Mandes Schönherr | High-performance tree Monte Carlo, applied to hexagonal ice |
| 02.12. | Andreas Glöss | CP2K@CPU/GPU hybrid systems |
| 09.12. | Mauro Del Ben | - |
| 16.12. | Sandra Luber | - |
| Date | Speaker | Title |
|---|---|---|
| 04.02. | Marcella Iannuzzi | Argon intercalation at the nanomesh |
| 11.02. | Mauro Del Ben | Random phase approximation correlation energy: An efficient and massively parallel RI-GPW approach |
| 18.02. | Ralph Koitz | Hydrogen adsorption and complex reactions in metal-organic frameworks |
| 25.02. | Andrzej Bil | Attractive arrays |
| 04.03. | Ari Paavo Seitsonen | On the evaluation of some (surface) properties in DFT calculations, part I |
| 11.03. | Konstanze Hahn | Ni-cluster formation on CeO2(111) |
| 18.03. | Sandra Luber | Some remarks regarding molecular properties |
| 25.03. | Dorothea Golze | Inclusion of image charges in QM/MM for adsorbate-metal systems: Implementation and application |
| 08.04. | José Luis Vallés Pardo | Computational study of thermodynamics and reaction path of novel mono-nuclear water oxidation catalysts |
| 15.04. | Fabien Tran | Test of van der Waals functionals on rare gases and screened hybrid functionals on Rh, Pd and Pt |
| 22.04. | Mandes Schönherr | TMC NPT calculations of ice Ih for varying temperatures using PBE functional |
| 29.04. | Yannick Misteli | 2013: A Parameter Space Odyssey |
| 06.05. | Andreas Glöss | CP2K+CUFFT@CPU/GPU-hybrid system: Ready to use?! |
| 13.05. | Florian H Hodel | Ab initio simulation of reactions of methanol in supercritical water |
| 24.06. | Leopold Talirz, EMPA | Graphene nanoribbons |
| Date | Speaker | Title | |
|---|---|---|---|
| 17.09. | Christiane Pousa Ribeiro | CP2K communication on large-scale machines: Improving bandwidth | |
| 24.09. | Jürg Hutter | Local resolution of identity method | |
| 01.10. | Marcella Iannuzzi | ELPA library for parallel solution of the eigenvalue problem | |
| 08.10. | Leopold Talirz, EMPA | Presentation of PhD project: From CoPc nanowires to graphene nanoribbons | |
| 15.10. | Andrzej Bil | The mechanism of ozonolysis on the C70 and Ng@C70 surface - from Ab initio MD to quantum chemical topology | |
| 22.10. | Konstanze Hahn | Investigation of the CO2 reaction mechanisms on CeO2(111) and Ni/CeO2(111) using density functional theory; First-principles investigation of H2O adsorption on Ti-doped SnO2(110) surfaces | |
| 29.10. | Mauro Del Ben | MP2-GPW with Resolution-of-Identity (RI) approximation: Theory, algorithm, parallelization and benchmark calculations | |
| 05.11. | Dorothea Golze | Deriving atomic charges of periodic systems from the electrostatic potential | |
| 12.11. | Mandes Schönherr | Fast and accurate calculations using pre-sampling | |
| 19.11. | Yannick Misteli | Characterisation of black box landscapes | |
| 26.11. | Fabien Tran | Availability of new functionals in CP2K | - |
| 03.12. | Ari Paavo Seitsonen | Defect energetics in super-cell calculations: On chemical potentials | |
| 10.12. | Ralph Koitz | Hexagonal boron nitride on Cu(111): An electronically corrugated monolayer | |
| 17.12. | Andreas Glöss | CP2K - Using graphic accelerators for plane wave transformations: Expectations, implementations and results |
| Date | Speaker | Title |
|---|---|---|
| 30.01. | Jürg Hutter | Position operator in periodic systems |
| 06.02. | Alessandro Lunghi | AIMD of SMM's grafted on gold surface |
| 13.02. | Andreas Glöss | Efficient implementation of the MP2-R12 method for applications to large molecules |
| 20.02. | Jaime Gomez Diaz | CHP molecule on h-BN/Rh(111): Last episode? |
| 27.02. | Elizabeth Chirackal Varkey | On the response of pi-conjugated oligomer chains to donor-acceptor substitution |
| 05.03. | Christiane Pousa Ribeiro | Investigating the impact of process mapping on CP2K |
| 12.03. | Mandes Schönherr | Dielectric constant calculations: DFT approach using Tree Monte Carlo |
| 16.03. | Gaston Courthay, Universidad Nacional de La Plata | - |
| 19.03. | Dorothea Golze | Inclusion of polarisation effects in QM/MM |
| 16.04. | Mauro Del Ben | Canonical GPW-MP2 energy algorithm: A massively parallel implementation based on a mixed Gaussian and plane waves approach |
| 23.04. | Rustam Khaliullin | The ALMO story: From "absolutely" to "almost" localised molecular orbitals |
| 30.04. | Yun Ding | Investigation of phthalocyanine on the h-BN/Rh(111) nanomesh |
| 07.05. | Florian H Hodel, ETHZ | Calculation of the free energy differences between different amino acid... |
| 14.05. | Konstanze Hahn | Coverage effect of the CO2 adsorption mechanisms on CeO2(111) |
| 15.05. | Fabien Tran | - |
| 21.05. | Ari Paavo Seitsonen | Aspects of STM/STS |
| 15.06. | Asier Zubiaga, Aalto University | - |
| 04.07. | Olivier Sala, ETHZ | - |
| Date | Speaker | Title |
|---|---|---|
| 26.09. | Jaime Gomez Diaz | CHP molecule on h-BN/Rh(111) nanomesh by means of DFT |
| 03.10. | Marcella Iannuzzi | Spectroscopic tools to study mechanisms of photo-alignment |
| 10.10. | Yannick Misteli | Liquid-vapour interface and the surface tension: Approaches and application |
| 17.10. | Urban Borstnik | Towards CP2K on GPUs |
| 24.10. | Roberto Caspari, EMPA | Structural determination of complex metal surfaces |
| 31.10. | Mauro Del Ben | Direct MP2 energy: A new implementation based on a two-level parallellisation of integral computation and transformation |
| 07.11. | Christiane Pousa Ribeiro | CP2K on multicore machines: Affinity Strategies |
| 14.11. | Rustam Khaliullin | Latest news from the ALMO world |
| 21.11. | Yun Ding | |
| 28.11. | Konstanze Hahn | Investigation of CeO2 catalytic surfaces for the CO2 activation |
| 05.12. | Ari Paavo Seitsonen | Silicene and graphene: Comparisons and prospects |
| 12.12. | Ralph Koitz | Semi-empirical methods: Tight binding and beyond |
| Date | Speaker | Title |
|---|---|---|
| 18.1. | Gül Güryel | Investigation of coupling reaction mechanisms of some TTF derivaties; at 11 am, room 13-K-05 |
| 21.2. | Martin J Häufel, TU Munich | Defect energy levels in high-k transition metal oxides |
| 25.2. | Rustam Khaliullin | Computational methods for molecular systems based on absolutely localised MO's |
| 28.2. | Jürg Hutter | Planning |
| 7.3. | Ari P Seitsonen | On different approximations for treating the van der Waals interaction in water in "first-principles" molecular dynamics |
| 21.3. | Ralph Koitz | Scalable Properties and Magnetic Features of Palladium Clusters |
| 28.3. | Yannick Misteli | Global optimisation |
| 11.4. | Yun Ding | |
| 18.4. | Urban Borstnik | Graphics cards for computation; a crash course in CPU architecture |
| 2.5. | Marie-Laure Bonnet | Dihydrogen as fuel challenge: Mg(BH4)2 a new story line |
| 9.5. | Mauro Del Ben | Truncated MP2 Method: Study of the short-range interaction potentials on the second-order Moller-Plesset perturbation theory |
| 16.5. | Giorgio Lanzani | Effects of drying droplet to the speciation of aluminium hydrolysis products |
| 30.5. | Joost VandeVondele | Linear scaling self-consistent field with millions of atoms in the condensed phase |
| 6.6. | Konstanze Hahn | Stability of Sn1-xTixO2(110) surfaces and their H2O adsorption properties |
| 20.6. | Dorothea Golze, Universität Leipzig | Calculating molecular volumes and surfaces from ab-initio molecular dynamics |
| 22.6. | Yang Liu, ETHZ | |
| 29.8. | Andreas Glöss, ETHZ |
| Date | Speaker | Title | |
|---|---|---|---|
| 27.9. | Yun Ding | Boron nitride nanomesh interacting with water | |
| 4.10. | Ari P Seitsonen | ||
| 11.10. | Kurt Baarman | Energy minimisation with quasi-Newton methods | |
| 18.10. | Urban Borstnik | Data locality and matrices | |
| 25.10. | Simon Eckard | The generalised hybrid orbital (GHO) method | |
| 1.11. | Joost VandeVondele | A consistent picture of the proton release mechanism of oDNA | |
| 8.11. | Mandes Schönherr | Tree Monte Carlo optimisation | |
| 15.11. | Marie-Laure Bonnet | Solid state NMR & molecular dynamics applied to hydrogen storage materials | |
| 22.11. | Bruno Horta, ETHZ | From force field development to biomolecular simulation | |
| 29.11. | Mauro Del Ben | Atomic orbital Laplace second-order Moller-Plesset perturbation theory | |
| 6.12. | Jaime Gomez-Diaz, Tarragona | First-principles mechanistic studies of ammonia related industrial processes | |
| 13.12. | Marcella Iannuzzi | h-BN and graphene epitaxially grown on TM | |
| 20.12. | Konstanze Hahn, ETHZ | H2O adsorption properties on SnO2-TiO2 gas sensors by DFT analysis |
