| Date | Type | Name | Title |
|---|---|---|---|
| 27.01.2026 | SciSe | Jason Yang | Group Seminar Talk |
| 27.01.2026 | SciSe | Jesús Lucia Talmudo | Group Seminar Talk |
| 27.01.2026 | JC | Konstantinos Pantelis Zois | Re-Thinking the Quantum-Chemical Funnel |
| 20.01.2026 | SciSe | Erick Alves | Group Seminar Talk |
| 20.01.2026 | SciSe | Elias Petranyi | First and Second Steps Towards Understanding Solvent Effects on the Excited State Dynamcis of aqueous [Fe(bpy)3]2+ |
| 20.01.2026 | JC | Jannis Leif Johann | tba |
| 19.01.2026 | FaSe | Eli Zysman-Colman | Something for everyone: Stories from the vault of an optoelectronic materials group |
| 13.01.2026 | SciSe | Laurens van Dam | Design Principles for Efficient TADF Compounds |
| 13.01.2026 | SciSe | Constantin Feitl | |
| 13.01.2026 | JC | Patrick Lechner | The HUMMR Program: Heatbath CI & ASS1ST |
| 16.12.2025 | SciSe | Diksha Diksha | Group Seminar Talk |
| 16.12.2025 | SciSe | Marco Romanelli | Hot-electron relaxation in photoexcited bulk silicon: testing the SHARC_VASP interface |
| 16.12.2025 | JC | Laurens van Dam | Exchange Integrals at Clearance Prices: COSX, LinK, and Other Linear-Scaling Deals |
| 09.12.2025 | SciSe | Jannis Leif Johann | Analysis of Excited States in Sulfur-Substituted Transition Metal Complexes |
| 09.12.2025 | SciSe | Feven Alemu Korsaye | Approximations of the Time Derivative Coupling |
| 09.12.2025 | JC | Johannes Dietschreit | Constraint-Based Orbital-Optimized Excited State (COOX) |
| 09.12.2025 | FaSe | Nicola Armaroli,CNR Research Director, Istituto per la Sintesi Organica e la Fotoreattività, Bologna, Italy | The great energy transformation. |
| 02.12.2025 | SciSe | Gaurab Ganguly | Metal Pairing Encodes the Design of Fulvalene Bridged Bimetallic Molecular Solar-Thermal Fuels |
| 02.12.2025 | SciSe | Dilara Farkhutdinova | One More Story About [Ru(bpy)3]2+: Tracking Solute–Water Interplay |
| 02.12.2025 | JC | Georg Gallmetzer | Toward a Stochastic Complete Active Space Second-Order Perturbation Theory |
| 25.11.2025 | SciSe | Patrick Lechner | Spin Frustration in triangular 1st row metal MOFs: The rise of the excited states |
| 25.11.2025 | SciSe | Fu-Li Sun | Noncollinear Magnetic Calculations and Magnetic Anisotropy |
| 25.11.2025 | JC | Boris Maryasin | Improving Perturbation Theory |
| 18.11.2025 | SciSe | Lorenz Grünewald | Exciting possibilities: EOE and PDA in SHARC |
| 18.11.2025 | JC | Simon Tippner | Hole–hole Tamm–Dancoff-approximated density functional theory: A highly efficient electronic structure method incorporating dynamic and static correlation |
| 18.11.2025 | SciSe | Konstantinos Pantelis Zois | Chemical Detectives: The sequel |
| 17.11.2025 | FaSe | Bert Meijer, Institute for Complex Molecular Systems, Eindhoven University of Technology, Netherlands | From supramolecular polymers to functional materials and chiral systems |
| 11.11.2025 | SciSe | Lukas Lampe (Uni Münster) | How to Construct Diabatic States for Proton-Coupled Electron Transfer with Subsystem Quantum Chemistry |
| 11.11.2025 | JC | Marco Romanelli | The Bethe-Salpeter Equation Formalism: From Physics to Chemistry |
| 04.11.2025 | SciSe | Simon Tippner | |
| 04.11.2025 | JC | Lorenz Grünewald | Localized Active Space-State Interaction: a Multireference Method for Chemical Insight |
| 04.11.2025 | SciSe | Georg Gallmetzer | New Insights into Azo-Escitalopram and Its Behaviour within the hSERT Protein |
| 21.10.2025 | SciSe | Eduarda Sangiogo Gil | Trajectory-Based Nonadiabatic Dynamics in a QM/MM Framework |
| 21.10.2025 | SciSe | Richard Jacobi | Energy Transfer in DNA-liposome hybrids: Now what? |
| 21.10.2025 | JC | Richard Jacobi | The domain-based local pair natural orbital approximation for coupled cluster theory |
| 20.10.2025 | FaSe | Christa Schleper, Department of Functional and Evolutionary Biology, University of Vienna Austria | What is wrong with the Nitrogen cycle - and what can we do about it? |
| 20.10.2025 | SciSe | Markus Oppel | File Systems – Wikis – IPAs – Condas - Mambas |
| 14.10.2025 | JC | Jesús Lucia Talmudo | Greasing the Gears of Molecular Machines: Photoisomerization Efficiency in Nanomotors |
| 14.10.2025 | SciSe | Sascha Mausenberger | Machine-Learning Acceleration of Exciton Dynamics in Multichromophoric Systems |
| 14.10.2025 | SciSe | Dora Vörös | To fluoresce or not to fluoresce, that depends on the environment! |
| 07.10.2025 | SciSe | Leticia González | Organization |
| 02.06.2025 | FaSe | Prof. Dr. Sven Rau (Universität Ulm, Germany) | Active repair of molecular hydrogen evolving photocatalysts - a new chapter in artificial photosynthesis |
| 02.06.2025 | SciSe | Konstantinos Pantelis Zois | Chemical Detectives: On the Trails of Dyads & Rotaxanes |
| 02.06.2025 | SciSe | Diksha | Computing Vibronic Spectra using Franck-Condon Herzberg-Teller Approach: Integrating SHARC LVC interface with FCclasses |
| 02.06.2025 | JC | Fu-Li Sun | Remarks on: Chemical Detectives: On the Trails of Dyads & Rotaxanes |
| 02.06.2025 | JC | Dilara Farkhutdinova | Remarks on: Computing Vibronic Spectra using Franck-Condon Herzberg-Teller Approach: Integrating SHARC LVC interface with FCclasses |
| 26.05.2025 | SciSe | Lorenz Grünewald | A New Excitation Strategy Employing Explicit Laser Pulses in SHARC |
| 26.05.2025 | SciSe | Marco Romanelli | Towards excited-state dynamics in periodic systems |
| 26.05.2025 | JC | Sascha Mausenberger | Remarks on: A New Excitation Strategy Employing Explicit Laser Pulses in SHARC |
| 26.05.2025 | JC | Jannis Leif Johann | Remarks on: Towards excited-state dynamics in periodic systems |
| 12.05.2025 | FaSe | Prof. Dr. Martina Havenith-Newen (Universität Bochum, Germany) | Caught in the act: Time-resolved THz spectroscopy puts the spotlight on the role of the solvent into photochemical reactions |
| 12.05.2025 | SciSe | Rahul Kumar Jingar | CASPT2 lessons and WFO advances |
| 12.05.2025 | SciSe | Dilara Farkhutdinova | Theoretical investigation of solvent-dependent relaxation dynamics of [Ru(bpy)3]Cl2 in water |
| 12.05.2025 | JC | Lorenz Grünewald | Remarks on: CASPT2 lessons and WFO advances |
| 12.05.2025 | JC | Simon Tippner | Remarks on: Theoretical investigation of solvent-dependent relaxation dynamics of [Ru(bpy)3]Cl2 in water |
| 05.05.2025 | SciSe | Simon Tippner | BODIPY in Soft Matter: A brush loaded with colour |
| 05.05.2025 | SciSe | Fu-Li Sun | Broken-Symmetry Calculation for MIL-101(Cr) with Different Ligands |
| 05.05.2025 | JC | Lorenz Grünewald | Remarks on: Broken-Symmetry Calculation for MIL-101(Cr) with Different Ligands |
| 05.05.2025 | JC | Brigitta Bachmair | Remarks on: BODIPY in Soft Matter: A brush loaded with colour |
| 28.04.2025 | SciSe | Brigitta Bachmair | Towards Efficient and Accurate Path Sampling for Nonadiabatic Dynamics |
| 28.04.2025 | SciSe | Max Tiefenbacher | From 1 to 10000 - How to scale rate prediction |
| 28.04.2025 | JC | Diksha | Remarks on: Towards Efficient and Accurate Path Sampling for Nonadiabatic Dynamics |
| 28.04.2025 | JC | Simon Tippner | Remarks on: From 1 to 10000 - How to scale rate prediction |
| 07.04.2025 | FaSe | Univ. Prof. Dr. Bernhard LENDL, Vibrational Spectroscopy at TU Vienna / Head of the CAVS Research Group, Austria | Advances in mid-IR laser spectroscopy: New measurement modalities and applications |
| 07.04.2025 | SciSe | Richard Jacobi | Umbrella sampling of the membrane binding strength of two chromophores |
| 07.04.2025 | SciSe | Dóra Vörös | From GAS to GLASS, excited-state relaxation mechanism of DANS |
| 07.04.2025 | JC | Boris Maryasin | Remarks on: From GAS to GLASS, excited-state relaxation mechanism of DANS |
| 07.04.2025 | JC | Simon Tippner | Remarks on: Umbrella sampling of the membrane binding strength of two chromophores |
| 24.03.2025 | FaSe | Dr. Charlotte Gers-Panther (Editor, Angewandte Chemie at Wiley-VCH) | Scientific Publishing – A Peek into the Editorial Office and Beyond |
| 24.03.2025 | SciSe | Marziogiuseppe Gentile | Palmatine under the spotlight |
| 24.03.2025 | SciSe | Lorenz Grünewald | |
| 24.03.2025 | JC | Diksha | Remarks on: Palmatine under the spotlight |
| 24.03.2025 | SciSe | Lea M. Ibele (Institut de Chimie Radicalaire, CNRS, Aix-Marseille Université, France) | Theoretical and Methodological Developments Towards Computational Photochemistry |
| 17.03.2025 | SciSe | Sascha Mausenberger | SHARC 4: Methods and Workflows |
| 17.03.2025 | SciSe | Georg Gallmetzer | The Final Piece: Azo-Escitalopram and the Protein |
| 17.03.2025 | JC | Marziogiuseppe Gentile | Remarks on: The Final Piece: Azo-Escitalopram and the Protein |
| 17.03.2025 | JC | Patrick Lechner | Remarks on: SHARC 4: Methods and Workflows |
| 10.03.2025 | SciSe | Laurens van Dam | Assessing PXX Triplet States for Photocatalytic Applications |
| 10.03.2025 | SciSe | Gaurab Ganguly | Heuristic Design Strategies for Metal-Based MOST Systems |
| 10.03.2025 | JC | Diksha | Remarks on: Heuristic Design Strategies for Metal-Based MOST Systems |
| 10.03.2025 | JC | Brigitta Bachmair | Remarks on: Assessing PXX Triplet States for Photocatalytic Applications |
| 03.03.2025 | SciSe | Leticia González | Organization |
| 03.03.2025 | SciSe | Patrick Lechner | Investigating the frustration of MIL-101(Fe) |
| 03.03.2025 | JC | Dóra Vörös | Remarks on: Investigating the frustration of MIL-101(Fe) |
| 21.01.2025 | SciSe | cancelled | |
| 21.01.2025 | SciSe | cancelled | |
| 14.01.2025 | JC | Dilara Farkhutdinova and Simon Tippner | Digital Helpers for Research: Lab Notebooks and Notes |
| 14.01.2025 | SciSe | Ellen Backus (University of Vienna) | |
| 14.01.2025 | SciSe | Johannes Dietschreit | Harnessing Uncertainty: Active Learning for Efficient MLIPs |
| 13.01.2025 | FaSe | John A. Gladysz (Texas A&M University College of Arts & Sciences, USA) | From Molecular Gyroscopes to Homeomorphic Isomerization: Molecules that Turn Themselves Inside-Out |
| 07.01.2025 | JC | Dóra Vörös | Quantification of the Ionic Character of Multiconfigurational Wave Functions: The Qat Diagnostic |
| 07.01.2025 | SciSe | Fu-li Sun | MOCHAs: Ag-based OIHs as catalysts for catalytic CO and H2 production |
| 07.01.2025 | SciSe | Rahul Kumar Jingar | Electronic structure of f-block ions and complexes |
| 17.12.2024 | JC | Patrick Lechner | |
| 17.12.2024 | SciSe | Marzio Gentile | Palmatine as photosensitizer in Photodynamic Therapy |
| 17.12.2024 | SciSe | Feven Alemu Korsaye | Coherent Switching with Decay of Mixing (CSDM). Valid alternative to Trajectory Surface Hopping (TSH) |
| 10.12.2024 | JC | Lorenz Grünewald | Including Photoexcitation Explicitly in Trajectory-Based Nonadiabatic Dynamics at No Cost |
| 10.12.2024 | SciSe | Dilara Farkhutdinova | Exploring Excited-State Dynamics in an Open-shell Fe(III) Spin-Crossover Complex |
| 10.12.2024 | SciSe | Sascha Mausenberger | SHARC 4.0: HYBRID is all you need |
| 09.12.2024 | FaSe | Sir David Clary (University of Oxford, UK)
!!! Carl Auer von Welsbach Hörsaal (HS1) !!! 🎅Christmas Lecture!🎄 | Erwin Schrödinger and Walter Kohn: Sons of Vienna, Stars of Science |
| 03.12.2024 | JC | ||
| 03.12.2024 | SciSe | Brigitta Bachmair | SHARC, Ammonia, and Co.: A Little Bit of Everything |
| 03.12.2024 | SciSe | Max Tiefenbacher | FieldSchNet - The last chapter |
| 19.11.2024 | JC | Laurens van Dam | On the CREST (Quest) to Sample Conformational Space |
| 19.11.2024 | SciSe | Simon Tippner | Exploration of a manganese-vanadium water oxidation catalyst: From solution into soft matter |
| 19.11.2024 | SciSe | Richard Jacobi and Annika Neufischer | Optimizing a DNA three-way junction for energy transfer |
| 12.11.2024 | SciSe | Markus Oppel | 💾 What you don't want to know about file systems but still need to know 💽 |
| 12.11.2024 | JC | Sergei Tretiak (Los Alamos National Laboratory) | Non-adiabatic excited state molecular dynamics and theoretical spectroscopy of molecular systems |
| 11.11.2024 | FaSe | Vaidhyanathan Ramamurthy (University of Miami, USA) | Role of space and weak interactions on excited state processes |
| 05.11.2024 | JC | Johannes Dietschreit | From the atomic cluster expansion to modern neural force fields |
| 05.11.2024 | SciSe | Sebastian Mai | Excited state dynamics of thiol 2-thiocytosine, or: Why I was in Athens and in Georgia this Summer |
| 05.11.2024 | SciSe | Gaurab Ganguly | Unveiling Triplet Biradical Dynamics in Transition Metal Molecular Solar-Thermal (MOST) Systems with Marcus Theory and El–Sayed’s Rule |
| 29.10.2024 | JC | Marzio Gentile | Visualizing and characterizing excited states from time-dependent density functional theory |
| 29.10.2024 | SciSe | Eduarda Sangiogo Gil | Mixed quantum-classical dynamics with a hybrid quantum-classical algorithm |
| 29.10.2024 | SciSe | Umberto Rossoni | Non-Radiative Excited-State Deactivation of Iridium Complexes |
| 22.10.2024 | JC | Sascha Mausenberger | SHARP pack: A modular software for incorporating nuclear quantum effects into non-adiabatic dynamics simulations |
| 22.10.2024 | SciSe | Hans Georg Gallmetzer | The Struggle (finally) Ended: MOPAC-PI and SHARC |
| 22.10.2024 | SciSe | Ricardo Meyrelles | C-H activation "without" metals |
| 14.10.2024 | FaSe | Heike Brötz-Oesterhelt (University of Tübingen, Germany) | Elaborate Mechanisms of Natural Product Antibiotics |
| 08.10.2024 | JC | Brigitta Bachmair | Ab initio quantum chemistry with neural-network wavefunctions |
| 08.10.2024 | SciSe | Dóra Vörös | The Curse of the Glass Surface: Dead Photoswitches Tell No Tales |
| 08.10.2024 | SciSe | Boris Maryasin | Density Functional Theory for Organic Chemistry: Tackling the Challenges of Large Molecules |
| 01.10.2024 | JC | Richard Jacobi | Lecture Tour through the US |
| 01.10.2024 | SciSe | Lorenz Grünewald | Exclusive Magnetic Optical Spectroscopy with Ultrafast Laser Pulses |
| 01.10.2024 | SciSe | Leticia González | Organization |
| 27.06.2024 | SciSe | Fu-li Sun | CO2RR Simulation on MOCHAs |
| 27.06.2024 | SciSe | Laurens van Dam | Computational Insights into PXX-based Photocatalysis |
| 27.06.2024 | JC | Meritxell Malagarriga Pérez | Theory of Adaptive Optimization for Umbrella Sampling |
| 27.06.2024 | SciSe | Patrick Lechner | MOFs - Metal Organic Frameworks |
| 13.06.2024 | SciSe | Tomislav Piteša | Further developments of ECI method and SHARC-ECI interface |
| 13.06.2024 | SciSe | Feven Alemu Korsaye | Coherent Switching with Decay of Mixing (CSDM): Non-adiabatic dynamics including overcoherence correction |
| 13.06.2024 | JC | Sascha Mausenberger | PySurf: A Framework for Database Accelerated Direct Dynamics |
| 10.06.2024 | FaSe | Sebastian Falk | Mechanistic insights into RNA-mediated gene silencing |
| 23.05.2024 | SciSe | Lorenz Grünewald | iStOMPS goes SHARC: Implementation of Second-Order Light-Matter Interaction |
| 23.05.2024 | SciSe | Rahul Kumar Jingar | {A}Counting {for} Errors |
| 23.05.2024 | JC | Severin Polonius | A Perspective on Sustainable Computational Chemistry Software Development and Integration |
| 21.05.2024 | FaSe | A. Heather Eliassen | Metabolomics and chronic disease: etiologic investigations through molecular epidemiology |
| 16.05.2024 | SciSe | Hans Georg Gallmetzer | Combining OM2 and SHARC, The Struggle Continues |
| 16.05.2024 | SciSe | Eduarda Sangiogo Gil | Mixed quantum-classical dynamics with a hybrid quantum-classical algorithm |
| 16.05.2024 | JC | Julia Haberhauer | Investigation of a PLATICT |
| 06.05.2024 | FaSe | Eugenio Coronado | Functional molecules in two-dimensional materials |
| 02.05.2024 | SciSe | Meritxell Malagarriga Pérez | DNA and a ruthenium photosensitizer. The story of how they got together. |
| 02.05.2024 | SciSe | Sascha Mausenberger | A peek at the next-generation SHARC interfaces |
| 02.05.2024 | JC | Bianca Laura Hansen | How to investigate solvent cage dynamics around photo-activated molecules? |
| 25.04.2024 | SciSe | Maximilian Xaver Tiefenbacher | FieldSchNarc: training and testing |
| 25.04.2024 | SciSe | Brigitta Bachmair | A Computational Carol in Prose, Being a Ghost-Story of Rare Excited-State Reactions |
| 25.04.2024 | JC | Marziogiuseppe Gentile | Radiation Chemistry in Chemically Amplified Resists |
| 18.04.2024 | SciSe | Severin Polonius | Resolving Femtosecond Solvent Reorganization Dynamics in an Iron Complex by Nonadiabatic Dynamics Simulations - Now in 3D |
| 18.04.2024 | SciSe | Ricardo Meyrelles | I is poor. I needs to work overtime |
| 18.04.2024 | JC | Dilara Farkhutdinova | Spin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects |
| 04.04.2024 | SciSe | Boris Maryasin | Stereodivergent Synthesis via Sulfonium Rearrangement: Insights Under the Computational Magnifying Glass |
| 04.04.2024 | SciSe | Dóra Vörös | DANS glass ad(b)sorption Easter Eggs you might have missed… |
| 04.04.2024 | JC | Hans Georg Gallmetzer | Exploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential |
| 21.03.2024 | SciSe | Richard Jacobi | Umbrella sampling of a three-way DNA junction |
| 21.03.2024 | SciSe | Marziogiuseppe Gentile | Which is the predominant binding mode of Palmatine to DNA? |
| 21.03.2024 | JC | Maximilian Xaver Tiefenbacher | A neural network potential with rigorous treatment of long-range dispersion |
| 14.03.2024 | SciSe | Štěpán Sršeň | Fantastic Molecular Representations and Where to Find Them |
| 14.03.2024 | SciSe | Gaurab Ganguly | Unveiling the Photochemistry of (Fulvalene)M2(CO)4 (M=Ru,Fe) Complexes for Molecular Solar Thermal Applications |
| 14.03.2024 | JC | Feven Alemu Korsaye | Following the density evolution using real time density functional theory and density based indexes: Application to model push–pull molecules |
| 07.03.2024 | SciSe | Simon Tippner | From a thread to a membrane: Lessons learned from soft-matter environments |
| 07.03.2024 | SciSe | ||
| 07.03.2024 | JC | Eduarda Sangiogo Gil | Frenkel exciton photodynamics of self-assembled monolayers of azobiphenyls |
| 25.01.2024 | JC | Johannes Dietschreit | Proper Treatment of Entropy/Energy Profiles and Differentiable Simulations for Rare Events |
| 25.01.2024 | SciSe | Georg Gallmetzer | Combining OM2 and SHARC |
| 25.01.2024 | SciSe | Umberto Rossoni | Exploring the Pathways of Non-Radiative Ground State Recovery in Iridium Complexes via Metal-Centered Excited States |
| 25.01.2024 | SciSe | Patrick Lechner | Hide and seek of a low-lying triplet in a photoreactive Ru(II) polypyridine complex |
| 15.01.2024 | FaSe | Manuela Schmidt | Understanding the Complexity of Pain – from proteins to networks |
| 11.01.2024 | JC | David Abbasi | Controlling Matter at Atomic Scale |
| 11.01.2024 | SciSe | Meritxell Malagarriga Pérez | Will it go? Will it stay? Unravelling the binding modes between a Ru photosensitizer and DNA |
| 11.01.2024 | SciSe | Marzio Gentile | Investigating Palmatine's DNA Environmentally-Driven Singlet Oxygen Production |
| 14.12.2023 | JC | Lorenz Grünewald | The quest of attosecond pulse generation |
| 14.12.2023 | SciSe | Rahul Jingar | Selected Spin-orbit CI: The last chapter? |
| 14.12.2023 | SciSe | Gaurab Ganguly | Molecular Solar-Thermal Fuels: Rechargeable Heat Batteries |
| 14.12.2023 | SciSe | Sascha Mausenberger | Unveiling SHARC 4.0: A dive into modular interfaces |
| 11.12.2023 | FaSe | Gerald J. Meyer | The Quest for Sustainable and Renewable Energy |
| 07.12.2023 | JC | Nicolai Høyer | Time-dependent adaptive density guided approach for (non-)adiabatic potential energy surface construction |
| 07.12.2023 | SciSe | Severin Polonius | The Power of LVC/MM: Resolving interactions between excited electronic states and solvation shells in nonadiabatic dynamics |
| 07.12.2023 | SciSe | Tomislav Piteša | ECI and ECI-CT methods |
| 30.11.2023 | JC | Rahul Jingar | An atom-in-molecule adaptive polarized valence single-ζ atomic orbital basis for electronic structure calculations |
| 30.11.2023 | SciSe | Dóra Vörös | From Vision to Sketch: DAN(S)CE in the Light |
| 30.11.2023 | SciSe | Brigitta Bachmair | Déjá ammonia - the return to the beginning of the NAFFS quest |
| 16.11.2023 | JC | Markus Oppel | Your driving license for file systems |
| 16.11.2023 | SciSe | Sebastian Mai | Your driving license for parallel computing |
| 09.11.2023 | JC | Olga Bokareva | Range-separated density functionals tuned for photoexcited transition metal complexes |
| 09.11.2023 | SciSe | Simon Tippner | Prison break attempt: Jahn-Teller effects in polyoxometalates |
| 09.11.2023 | SciSe | Richard Jacobi | Dinos and DNA |
| 09.11.2023 | SciSe | Dilara Farkhutdinova | Some Stories About Transition Metal Complexes |
| 19.10.2023 | JC | Dóra Vörös | Energy Component Analysis for Electronically Excited States of Molecules: Why the Lowest Excited State Is Not Always the HOMO/LUMO Transition |
| 19.10.2023 | SciSe | Lorenz Grünewald | Towards More Realistic Simulations of Magnetic Field Enhancement and Electric Field Suppression |
| 19.10.2023 | SciSe | Jan Brossette | Zirconium-catalysed direct substitution of alcohols: a theoretical study |
| 19.10.2023 | SciSe | Štěpán Sršeň | ML diabatization, or how to get in shape with unitary transformation (if you are a manifold of electronic states) |
| 16.10.2023 | FaSe | Stephen L. Buchwald (MIT) | Palladium-Catalyzed Carbon-Heteroatom Bond-Forming Reactions for the Functionalization of Molecules Big and Small |
| 12.10.2023 | SciSe | Max Tiefenbacher | Neural network potentials for arylazopyroles |
| 12.10.2023 | JC | Brigitta Bachmair | Energy-conserving molecular dynamics is not energy conserving |
| 12.10.2023 | SciSe | Ricardo Meyrelles | Mechanistic Studies on the Formation of Protonated Cyclopropoponononanes |
| 12.10.2023 | SciSe | Boris Maryasin | Unraveling the Mystery of CF3-Alcohol Chemistry: A Computational Investigation |
| 05.10.2023 | JC | Markus Oppel | Organization |
| 05.10.2023 | SciSe | Sebastian Mai | Organization |
| 22.06.2023 | JC | Tomislav Pitesa | An assessment of different electronic structure approaches for modeling time-resolved x-ray absorption spectroscopy |
| 22.06.2023 | SciSe | Simon Tippner | Miniature maze: Exploring the Intricacies of Block Copolymer Membranes ? |
| 22.06.2023 | SciSe | Olaia Antón | QM/MM dynamics of a photoswitchable inhibitor of the human serotonin transporter |
| 15.06.2023 | JC | Dilara Farkhutdinova | Modeling and Characterization of Exciplexes in Photoredox CO2 Reduction: Insights from Quantum Chemistry and Fluorescence Spectroscopy |
| 15.06.2023 | SciSe | Nadja Singer | Inversion or rotation? Singlet or triplet? - The complicated arylazopyrazole saga |
| 15.06.2023 | SciSe | Dóra Vörös | Grand Finale: Tiny DANSers Unleashed on a Glass Stage |
| 12.06.2023 | FaSe | Prof. Dr. Donald Hilvert ETH Zürich, Schweiz | Evolving virus-like assemblies in the lab |
| 11.06.2023 | O | Nadja Katharina Singer and Dóra Vörös | Once Upon a Theory: Unraveling the Magic of Scientific Storytelling |
| 10.06.2023 | O | Sascha Mausenberger and Sebastian Mai | ChatGPT and Friends - What are large language models, how can we use them, and should we even use them? |
| 09.06.2023 | O | Markus Oppel | Bees and Sodas |
| 09.06.2023 | O | Tomislav Piteša | Exciton Models |
| 09.06.2023 | O | Štěpán Sršeň | Alice in Blunderland: How not to get lost in Machine Learning |
| 09.06.2023 | O | Boris Maryasin | ML for organic chemistry |
| 09.06.2023 | O | Juan Toledo (Medical University of Graz) | Where is my protein? |
| 08.06.2023 | O | Brigitta Bachmair | Trajectory-based rare event sampling |
| 08.06.2023 | O | Patrick Zobel | FCIQMCLVCMAYBE |
| 08.06.2023 | O | Richard Jacobi | ChemFig |
| 08.06.2023 | O | Pedro Sánchez-Murcia (Medical University of Graz) | Graz to meet you |
| 06.06.2023 | FaSe | Professor Dr. Thomas Böttcher Fakultät für Chemie, Universität Wien | Small molecules in a microbial theatre |
| 01.06.2023 | JC | Richard Jacobi | Anti-Kasha Fluorescence in Molecular Entities: Central Role of Electron–Vibrational Coupling |
| 01.06.2023 | SciSe | Brigitta Bachmair | The tale of acetaldehyde photodissociation via the Norrish type I reaction |
| 25.05.2023 | JC | Simon Tippner | A Nitrogen Out-of-Plane (NOOP) Mechanism for Imine-Based Light- Driven Molecular Motors |
| 25.05.2023 | SciSe | Dilara Farkhutdinova | Another story about transition metal complex |
| 25.05.2023 | SciSe | Severin Polonius | Nonadiabatic solvent dynamics of thioformaldehyde in water using linear vibronic coupling models with electrostatic embedding |
| 22.05.2023 | FaSe | Assoc.Prof. Dr. Alessio Terenzi University of Palermo, Italy | Multimeric DNA G-quadruplex structures: a promising target for anticancer drugs |
| 11.05.2023 | SciSe | Michael Sahre | Atomic Energies – Numerics and Structure-Energy relationships |
| 11.05.2023 | SciSe | Tomislav Pitesa | Excitonic Configuration Interaction |
| 11.05.2023 | SciSe | Lorenz Grünewald | Isolating and Increasing Magnetic Fields of Azimuthally Polarized Laser Beams |
| 09.05.2023 | SciSe | Sebastian Fernández Alberti (Universidad Nacional de Quilmes/ Argentina) | Tue 10 am Ultrafast vibronic coherences and funnels in organic chromophores |
| 08.05.2023 | FaSe | Univ.-Prof. Dr. Peter Burger Institut für Anorganische und Angewandte Chemie, Universität Hamburg | Activation of H-H, C-H, Si-H and C-C Bonds with Late Transition Metal Pyridine, Diimine Complexes |
| 04.05.2023 | JC | Nadja Singer | The Role of Narrative in Communicating Science |
| 04.05.2023 | JC | Sascha Mausenberger | Language Models are Few-Shot Learners |
| 04.05.2023 | SciSe | Rahul Jingar | Eu3+ ion treated with selective spin-orbit quasi-degenerate perturbation theory |
| 27.04.2023 | JC | David Hernandez | Low-cost machine learning prediction of excited state properties of iridium-centered phosphors |
| 27.04.2023 | SciSe | David Hernandez | Structure/Property relationships for derivatives of the [Ru(bpy)3]2+) metal complex |
| 27.04.2023 | SciSe | Patrick Zobel | Temperature and Nuclear Motion |
| 23.03.2023 | JC | Ricardo Meyrelles | Halogenation of the 3-position of pyridines through Zincke imine intermediates |
| 23.03.2023 | SciSe | Sascha Mausenberger | SPaiNN and how to get rid of the phase |
| 23.03.2023 | SciSe | Max Tiefenbacher | How to train you FieldSchNarc |
| 16.03.2023 | JC | Meritxell Malagarriga in presence | TBA |
| 16.03.2023 | SciSe | Stepan Srsen in presence | Kernel methods in quantum chemistry: zero to hero, hero to zero, zero to hero |
| 16.03.2023 | SciSe | Ricardo Meyrelles in presence | Biomemetic cationic cyclopropanation |
| 09.03.2023 | JC | Boris Maryasin | Machine Learning May Sometimes Simply Capture Literature Popularity Trends: A Case Study of Heterocyclic Suzuki–Miyaura Coupling |
| 09.03.2023 | SciSe | Richard Jacobi | Impossible FRET |
| 09.03.2023 | SciSe | Philipp Fischer | An air water interface of BOPHY-BA and their orientation in Langmuir-Blodgett films |
| 02.03.2023 | SciSe | Leticia González | Organization |
| 02.03.2023 | JC | Markus Oppel | Organization |
| 26.01.2023 | SciSe | Nadja | Already Died Thrice But Maybe Finally Solved - Reviving Arylazopyrazoles (Again Again) |
| 26.01.2023 | SciSe | Dilara | Short Stories of Transition Metal Complexes |
| 26.01.2023 | SciSe | Giovanni Li Manni (Stuttgart) | Compression of Spin-Adapted Wave Functions to Understand Magnetic Interactions in Polynuclear Transition Metal Clusters |
| 16.01.2023 | FaSe | Georg Steinhauser | Understanding an undeclared nuclear accident: the 2017 release of radioactive ruthenium |
| 12.01.2023 | SciSe | Simon | POMbrane: Embedding of catalytic building blocks into soft matter environments |
| 12.01.2023 | JC | Brigitta | Machine learning the Hohenberg-Kohn map for molecular excited states |
| 12.01.2023 | SciSe | David | Kinetics of the water oxidation mechanism catalyzed by a 7-coordinated ruthenium complex |
| 12.01.2023 | JC | Madlen | Machine Learning-Assisted Discovery of Hidden States in Expanded Free Energy Space |
| 15.12.2022 | SciSe | Madlen | NAFFS finds the pathways of rare reactions |
| 15.12.2022 | SciSe | Brigitta | NAFFS finds the pathways of rare reactions |
| 15.12.2022 | SciSe | Max | The journey of FieldSchNarc |
| 12.12.2022 | FaSe | Katrien Keune | Operation Night Watch: large-scale and integrated research project of Rembrandt’s Masterpiece The Night Watch. |
| 24.11.2022 | SciSe | Severin | Thio-LVC goes for a swim – highly-efficient non-adiabatic dynamics in solution |
| 24.11.2022 | SciSe | Richard | Lipid bilayer membrane assembly simulations - bridging the gap between experiment and theory |
| 24.11.2022 | JC | Max | Thermal half-lives of azobenzene derivatives: virtual screening based on intersystem crossing using a machine learning potential |
| 24.11.2022 | JC | Michael | Electronic excitations through the prism of mean-field decomposition techniques |
| 17.11.2022 | SciSe | Lorenz | Amplifying the Magnetic Field of Azimuthally Polarized Beams |
| 17.11.2022 | SciSe | Rahul | Spin Orbit coupling and the Effects of crystal fields on Eu3+ spectra |
| 17.11.2022 | JC | Dora | Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods |
| 17.11.2022 | JC | Severin | Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods |
| 14.11.2022 | FaSe | Christopher Serpell | Going beyond nature in the supramolecular chemistry of nucleic acids |
| 10.11.2022 | SciSe | Ricardo | Beyond Wittig, a “Biomimetic” Approach |
| 10.11.2022 | SciSe | Dora | The third act: How to stand up and DANS again on the glass |
| 10.11.2022 | JC | Lorenz | Experimental quantum teleportation |
| 09.11.2022 | SciSe | Rigoberto Hernandez (Johns Hopkins University) | Wed 9:30 am Spiral feedback between computation and experiment at the nano-bio interface |
| 09.11.2022 | SciSe | Rigoberto Hernandez (Johns Hopkins University) | Diversity Lecture - , Lecture Hall 5, UZA 2, Josef Holaubek-Platz 2, 1090 Vienna - 5 pm Advancing Chemistry Through Diversity |
| 27.10.2022 | FaSe | Benjamin List | Universal Organocatalysts for a Better World |
| 21.10.2022 | SciSe | Riccardo Spezia | Fri 3 pm Multiple trajectory based reactive simulations: qualitative and quantitative theoretical mass spectrometry |
| 20.10.2022 | SciSe | Sergei Tretiak (Los Alamos) | In the quest for excited states, from machine learning to non-adiabatic dynamics |
| 20.10.2022 | SciSe | Guillaume Stirnemann | Toward a molecular picture of some key phenomena involved in the emergence of life: from abiotic chemistry to enzyme thermal adaptation |
| 13.10.2022 | SciSe | Michael Sahre | Atomic energy partitioning for exploration of chemical space |
| 13.10.2022 | SciSe | Raffaele Santagati (Boehringer-Ingelheim) | Molecular forces on Quantum computers |
| 06.10.2022 | SciSe | Markus Oppel | Organization |
| 06.10.2022 | SciSe | Markus Oppel | File Systems |
| 06.10.2022 | JC | Stepan Srsen | Data Science Approach to Electronic Spectroscopy |
| 30.06.2022 | JC | Markus Oppel | shifted to winter term 2022/23... |
| 30.06.2022 | SciSe | Lorenz Grünewald | Particle-In-Cell Simulations for Optical Magnetic Field Spectroscopy |
| 30.06.2022 | SciSe | Rahul Kumar Jinger | Accurate calculation of energy levels of Eu3+ using multireference methods and spin-orbit coupling |
| 23.06.2022 | JC | Madlen Reiner | Contour Forward Flux Sampling |
| 23.06.2022 | Prog | Richard Jacobi | FRET + environment |
| 23.06.2022 | Prog | David Hernandez | Hunting the elusive 3MC states of Ru(bpy)3 derivatives and an introduction to POMbranes |
| 13.06.2022 | FaSe | Steven Verhelst (KU Leuven) | Synthesis and application of activity-based probes for proteases |
| 09.06.2022 | JC | Dora Vörös | Nonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory |
| 09.06.2022 | Prog | Julia Franz | The Adventures of Diazocine - The Story of a Photoswitcher in Solution |
| 09.06.2022 | SciSe | Ricardo Meyrelles | Stranded in the mechanism Se |
| 09.06.2022 | Prog | Ludwig Schwiedrzik | Artisanal Sampling of Handcrafted Conformer Ensembles |
| 19.05.2022 | JC | Ricardo Meyrelles | Best Practice DFT Protocols for Basic Molecular Computational Chemistry |
| 19.05.2022 | SciSe | Severin Polonius | Summer is here - Swimming Lessons for Thioformaldehyde in the TIP3Pool |
| 19.05.2022 | Prog | Fereshteh Habibi | Dehydrogenative Coupling of N-Heterocyclic Compounds via Hydrogen Borrowing Strategy Using a Manganese PN3 Pincer Catalyst |
| 09.05.2022 | FaSe | Sabine Becker (TU Kaiserslautern) | Multifaceted Bioinorganic Chemistry - From small molecule activation to zinc imaging in live cells |
| 05.05.2022 | Prog | Brigitta Bachmair | Will Norrish reaction, Analytical models, and Fieldschnarc Finally make Sense? |
| 05.05.2022 | SciSe | Madlen Reiner | Will Norrish reaction, Analytical models, and Fieldschnarc Finally make Sense? |
| 05.05.2022 | Prog | Max Tiefenbacher | Will Norrish reaction, Analytical models, and Fieldschnarc Finally make Sense? |
| 04.04.2022 | FaSe | Markus Mitterhauser | Of Mice and Men - Applied Diagnostics |
| 31.03.2022 | SciSe | Dora Vörös | When DAN(S)CERS fail on the Glass |
| 31.03.2022 | JC | Michael Sahre | The Chemical Bond: When Atom Size Instead of Electronegativity Difference Determines Trend in Bond Strength |
| 31.03.2022 | Prog | Laurin Pollesböck | The diastereomeric mystery of 1,4-Dicarbonyl synthesis |
| 24.03.2022 | SciSe | Patrick Zobel | Mistakes were made (but not by me?) |
| 24.03.2022 | JC | Max Tiefenbacher | Pushing the frontiers of density functionals by solving the fractional electron problem |
| 24.03.2022 | Prog | Boris Maryasin | Sigmatropic Rearrangements Are Our Inexhaustible Source of Magic |
| 24.03.2022 | Prog | Philipp Marquetand | |
| 17.03.2022 | JC | David Hernandez | To Err is Human; To Reproduce Takes Time |
| 17.03.2022 | SciSe | Michael Gastegger | Machine Learning for Molecular Spectra and Solvent Effects |
| 10.03.2022 | Prog | Sebastian Mai | How to follow the ultrafast dynamics of [Fe(CN)4 (bipy)] 2-- with X-ray scattering and how to simulate that |
| 10.03.2022 | JC | Richard Jacobi | The Weighted Ensemble Simulation Toolkit with Parallelization and Analysis |
| 10.03.2022 | SciSe | Michael Sahre | Exploring chemical space with alchemy |
| 18.01.2022 | JC | Lorenz Grünewald | Ultraviolet studies on the nitrate anion |
| 18.01.2022 | Prog | Richard Jacobi | Further Refinement Ensures Targeted Quality: Merging Multiple Methods |
| 18.01.2022 | SciSe | Ludwig Schwiedrzik | The Missing Link: Regeneration in a Biomimetic Redox Catalyst |
| 17.01.2022 | FaSe | Prof. Dr. Shana Sturla | Chemical Toxicology of Human Gut Microbiota |
| 11.01.2022 | JC | Markus Oppel | Neuromorphic computing |
| 11.01.2022 | Prog | Philipp Marquetand | DeepErwin - A neural network approach to Quantum Monte Carlo |
| 11.01.2022 | SciSe | Severin Polonius | LVC/MM: electrostatic embedding of the linear vibronic coupling model |
| 14.12.2021 | JC | Dora Vörös | How Do Feynman Diagrams Work? |
| 14.12.2021 | Prog | Sebastian Mai | Jahn-Teller Effects and Spectroscopy of Manganese-Oxo Cubane Water Oxidation Catalysts |
| 14.12.2021 | SciSe | Nadja Singer | Already died twice but not dead yet - Reviving arylazopyrazoles (again) |
| 13.12.2021 | FaSe | Dr. Andreas Wagner | mRNA - Vaccines on the fast track - How Polymun contributed to tackle the pandemic |
| 07.12.2021 | SciSe | Madlen Reiner | NAFFS: From analytical models to real-world problems (I) |
| 07.12.2021 | Prog | Brigitta Bachmair | NAFFS: From analytical models to real-world problems (II) |
| 07.12.2021 | JC | Max Tiefenbacher | NAFFS: From analytical models to real-world problems (III) |
| 23.11.2021 | JC | David Hernandez | Spin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory |
| 23.11.2021 | Prog | Boris Maryasin | Claisen Rearrangement Always Brings Surprises |
| 23.11.2021 | SciSe | Dora Vörös | DAN(S)CE on the Glass with VASP |
| 16.11.2021 | JC | Sebastian Mai | Pragmatic Approach to Photodynamics: Mixed Landau-Zener Surface Hopping with Intersystem Crossing |
| 16.11.2021 | Prog | Patrick Zobel | cancelled |
| 16.11.2021 | SciSe | Jan Meisner (HHU) | Chemical reaction discovery with accelerated molecular dynamics |
| 09.11.2021 | JC | Brigitta Bachmair | Quantum theory cannot consistently describe the use of itself |
| 09.11.2021 | SciSe | Ricardo Meyrelles | Two Waves of MBH Reaction and the Sulfur Sword of Friendship |
| 09.11.2021 | Prog | Julia Franz | To dissociate or not to dissociate? That is the question - of a disulfide bond |
| 08.11.2021 | FaSe | Prof. Dr. Alexanders Barnes, ETH Zurich | NMR and Dynamic Nuclear Polarization Technology for In-Cell Structural Biology |
| 19.10.2021 | JC | Richard Jacobi | Mimicking Photosystem I with a Transmembrane Light Harvester and Energy Transfer-Induced Photoreduction in Phospholipid Bilayers |
| 19.10.2021 | SciSe | Alexey Cherevan (TU Wien) | Towards a rational combination of heterogeneous and homogeneous photocatalysis |
| 19.10.2021 | Prog | David Hernandez | Sailing through the thermally activated triplet MC states of Ruthenium photosensitizers |
| 12.10.2021 | JC | Markus Oppel | Why you should backup your data |
| 11.10.2021 | FaSe | Ass.-Prof. Dr. Samuel Matthias Meier-Menches Ass.-Prof. Dr. Thomas Mindt | Small molecule effects in complex systems Radioactive labeled molecules for diagnosis and therapy of diseases |
| 05.10.2021 | SciSe | Leticia González | Organization |
| 29.06.2021 | SciSe | Severin Polonius | Sharc and excitonic models |
| 29.06.2021 | SciSe | Jin Wen | Light-Driven Molecular Motor: Multi-scale Simulations |
| 29.06.2021 | SciSe | Anna Wernbacher | A TADF Emitter for OLEDs |
| 22.06.2021 | SciSe | Moritz Heindl | How EU politics resemble the influence of a laser on the excited state dynamics of a ruthenium complex |
| 22.06.2021 | JC | Ricardo Meyrelles | The Peril of Politicizing Science |
| 15.06.2021 | JC | Philipp Marquetand | A Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis |
| 15.06.2021 | SciSe | Brigitta Bachmair + Madlen Reiner | Non-adiabatic forward flux sampling using the surface hopping algorithm |
| 14.06.2021 | FaSe | Prof. Dr. Craig Butts | 16:00 Uhr Online via Zoom: 3D Chemical Structure Elucidation - A journey in NMR, computation and a little (machine?) learning |
| 08.06.2021 | SciSe | Julia Franz | Getting to know the good and the bad of a novel dithio rhenium complex |
| 08.06.2021 | SciSe | Max Tiefenbacher | Neural network acceleration techniques applied to SchNet |
| 08.06.2021 | JC | Dora Vörös | Bragg Diffraction of Large Organic Molecules |
| 01.06.2021 | JC | Markus Oppel | Variational Quantum Chemistry Programs in JaqalPaq |
| 01.06.2021 | SciSe | Nadja Singer | Imaging the GABA_A receptor: The end of the taco tale? |
| 01.06.2021 | SciSe | Richard Jacobi | FRETting about PDI and Ruthenium complexes |
| 31.05.2021 | FaSe | Prof. Florian Krammer, PhD | 16:00 Online via Zoom: Antibody responses to SARS-CoV-2 infection and vaccination |
| 18.05.2021 | SciSe | Dora Vörös | Excited states cartography of nitro compounds |
| 18.05.2021 | JC | Ludwig Schwiedrzik | The non-adiabatic nanoreactor: towards the automated discovery of photochemistry |
| 18.05.2021 | SciSe | Emilio Lorini | QM/MM in excited state dynamic. Is it Waterproof? |
| 10.05.2021 | FaSe | Prof. Sijbren Otto, PhD | 16:00 online via Zoom: The Synthesis of Life; a Grand Challenge in Systems Chemistry |
| 04.05.2021 | SciSe | David Hernández-Castillo | Theory to the aid: computing temperature dependent emission life-times of Ruthenium photosensitizers |
| 04.05.2021 | SciSe | Robert Strothmann | Theoretical investigations on peptides containing photocleavable tags in the gas phase |
| 04.05.2021 | JC | Max Tiefenbacher | Ab initio solution of the many-electron Schrödinger equation with deep neural networks |
| 27.04.2021 | SciSe | Ludwig Schwiedrzik | PeroXomutations 3: A rigid polyoxometalate learns to flex |
| 27.04.2021 | SciSe | Leon Freitag | Runtime optimisation of DMRG calculations taken to the extreme |
| 27.04.2021 | JC | Moritz Heindl | Velocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice |
| 20.04.2021 | JC | Julia Franz | Nonequilibrium Dynamics of Proton-Coupled Electron Transfer in Proton Wires: Concerted but Asynchronous Mechanisms |
| 20.04.2021 | SciSe | Boris Maryasin | Computational Taming of Stubborn Molecular Systems |
| 20.04.2021 | SciSe | Philipp Marquetand | Combining three experiments with the same set of calculations: UED, TRPES, TRPIS, and SHARC simulations of CH2I2 |
| 12.04.2021 | FaSe | Ass.-Prof. Jia Min Chin, PhD and Ass.-Prof. Robert Woodward, MChem Ph.D. | 16:00 Online via Zoom: "Chemistry at Interfaces - MOF materials and beyond" and "Engineering Hypercrosslinked Polymers for Applications in Separation and Catalysis" |
| 31.03.2021 | FaSe | Prof. Tom Maimone | 16:15 Online via Zoom: Synthetic Studies Toward Complex Natural Products |
| 23.03.2021 | JC | David Hernández-Castillo | How Dihalogens Catalyze Michael Addition Reactions |
| 23.03.2021 | SciSe | Sebastian Mai | Computing redox potentials for polyoxometalate clusters using Marcus theory and molecular dynamics |
| 23.03.2021 | SciSe | Markus Oppel | Pythons, Anacondas and Bees |
| 16.03.2021 | SciSe | Anna Bäck | Short Update on the (Selective) CO/NO-Photodissociation Challenge |
| 16.03.2021 | JC | Richard Jacobi | Determining a fluorophore's transition dipole moment from fluorescence lifetime measurements in solvents of varying refractive index |
| 16.03.2021 | SciSe | Ricardo Meyrelles | Hydride Shifts, Proton Transfers and some Selenium on the side |
| 09.03.2021 | SciSe | Patrick Zobel | It's Getting Hot (The Remix) |
| 09.03.2021 | JC | Brigitta Bachmair | Real-time time-dependent nuclear-electronic orbital approach: Dynamics beyond the Born-Oppenheimer approximation |
| 09.03.2021 | SciSe | Davide Avagliano | Last Steps Towards the Spiro-Adult: ligand effects in G4 UV absorption |
| 08.03.2021 | FaSe | Univ.-Prof. Dr. Thomas Böttcher and Univ.-Prof. Davide Bonifazi | 16:00 Online via Zoom: "A chemical tool kit for the discovery of customized enzyme inhibitors" and "Doping polycyclic aromatic hydrocarbons: from design to function" |
| 02.03.2021 | SciSe | Leticia González | Organization |
| 03.02.2021 | FaSe | Prof. Daniele Leonori | 16:15 Online via Zoom: Photoinduced Assembly of C-N Bonds |
| 28.01.2021 | JC | Boris Maryasin | Machine learning meets mechanistic modelling for accurate prediction of experimental activation energies |
| 28.01.2021 | FaSe | Davide Avagliano | 14:30 Online via Microsoft Teams SHARC/COBRAMM approach for nonadiabatic dynamics: methodology, key steps and applications |
| 26.01.2021 | SciSe | M. Beyer (Innsbruck) | The many faces of the hydrated electron |
| 26.01.2021 | SciSe | David Hernández-Castillo/Ludwig Schwiedrzik | Towards more efficient water oxidation catalysis : Ruthenium / POM catalysts |
| 21.01.2021 | JC | Brigitta Bachmair | Nuclear quantum effects enter the mainstream |
| 19.01.2021 | SciSe | Jin Wen | Molecular Motors |
| 19.01.2021 | SciSe | Anna Karina Bäck | Selective CO/NO-photodissociation mechanisms of mixed-ligand molybdenum complexes |
| 18.01.2021 | FaSe | Dr. Oldamur Hollóczki | On the environmental effects of nanoplastics |
| 14.01.2021 | JC | Max Tiefenbacher | Improved protein structure prediction using potentials from deep learning |
| 12.01.2021 | SciSe | Madlen Reiner/Brigitta Bachmair | Non-adiabatic transition path sampling using the surface hopping algorithm: A novel approach to accelerate the discovery of photoreactions |
| 12.01.2021 | SciSe | Julia Franz | Investigation of the absorption spectra of two redox active dithio Re-complexes |
| 12.01.2021 | FaSe | Dr. Maren Podewitz | Reaction Mechanisms and Reactivity of Complex Systems Uncovered by Computational Chemistry |
| 07.01.2021 | JC | Markus Oppel | Quantum Algorithms for Quantum Chemistry and Quantum Materials Science |
| 17.12.2020 | JC | Madlen Reiner | Studying rare nonadiabatic dynamics with transition path sampling quantum jump trajectories |
| 15.12.2020 | SciSe | Leon Freitag | Different or same? Dissociation mechanism in Pt(IV) cis and trans azido complexes |
| 15.12.2020 | SciSe | Robert Strothmann | General mechanism of photocleavable tags described with quantum chemistry |
| 15.12.2020 | SciSe | Nadja Singer | The secret life of novel fluorophores |
| 14.12.2020 | FaSe | Univ.-Prof. Dr. Fabian Pfrengle | Chemical Synthesis of Plant Glycans and Their Applications in Cell Wall Biology |
| 10.12.2020 | JC | Nadja Singer | Un-gating and allosteric modulation of a pentameric ligand-gated ion channel captured by molecular dynamics |
| 01.12.2020 | SciSe | Moritz Heindl | The long wait for a good set of surface hopping parameters in the presence of laser fields |
| 01.12.2020 | SciSe | Laurin Pollesböck | Aminolactonisation of exocyclic olefins: A mechanistic study |
| 24.11.2020 | SciSe | Anna Wernbacher | Characterizing a Ruthenium Catalyst with a Functionalized Ligand |
| 19.11.2020 | JC | Ricardo Meyrelles | ChemVox: Voice-Controlled Quantum Chemistry |
| 17.11.2020 | SciSe | Patrick Zobel | EXTRASHARC LVC Dynamics |
| 12.11.2020 | JC | Leon Freitag | Diabatization by Machine Intelligence |
| 10.11.2020 | SciSe | Davide Avagliano | Queere Tiere: celebration of a love story |
| 10.11.2020 | SciSe | Dóra Vörös | The Excited State Intramolecular Hydrogen Transfer Mechanism of ortho-Nitrobenzaldehyde |
| 09.11.2020 | FaSe | Ass. Prof. Dr. Robert Ahrends | From Lipid Analytics to Lipid Function |
| 09.11.2020 | FaSe | Assoc. Prof. Dr. Dennis Kurzbach | Recent Developments in NMR Methodology for Applications in Biology and Chemistry |
| 05.11.2020 | JC | Philipp Marquetand | Predicting oxidation .. |
| 03.11.2020 | SciSe | Markus Oppel | Cluster and Slurm |
| 27.10.2020 | SciSe | Sebastian Mai | Parallel computing exercise |
| 22.10.2020 | JC | Ludwig Schwiedrzik | Automatic Discovery of Chemical Reactions Using Imposed Activation |
| 20.10.2020 | SciSe | Sebastian Mai | Parallel computational chemistry and how to plan simulation projects |
| 15.10.2020 | JC | Moritz Heindl | New Energy-Based Decoherence Correction Approaches for Trajectory Surface Hopping |
| 13.10.2020 | SciSe | VSC Team | 9:00 - 13:00 VSC Online Seminar |
| 12.10.2020 | FaSe | Dr. Gilles Gasser | 16:00 Online via Moodle Collaborate Metal Complexes as Diagonstics and Therapeutics |
| 08.10.2020 | JC | Elena Castellani | Site-Specific Photo-oxidation of the Isolated Adenosine-5'-triphosphate Dianion Determined by Photoelectron Imaging |
| 06.10.2020 | SciSe | Leticia González | Organization |
| 01.10.2020 | JC | Leticia González | Organization |
| 29.06.2020 | JC | Boris Maryasin | How to Conceptualize Catalytic Cycles? The Energetic Span Model |
| 24.06.2020 | SciSe | Julia Westermayr | From Virtual Properties to Diabats with SchNarc |
| 24.06.2020 | SciSe | Danial Galehdari | Applications of green chemistry in nanotechnology and Nanoparticles synthesis |
| 22.06.2020 | JC | Pedro Sánchez-Murcia | Exploration and Evaluation of Machine Learning-Based Models for Predicting Enzymatic Reactions |
| 17.06.2020 | SciSe | Nadja Singer | Fluorescence turn-on effect of a fluorescein-gabazine conjugate probe upon binding to the GABA-A receptor |
| 15.06.2020 | JC | Moritz Heindl | Can we use on-the-fly quantum simulations to connect molecular structure and sunscreen action? |
| 10.06.2020 | SciSe | Jin Wen | Solvation Effect on a Light-Driven Molecular Motor by Nonadiabatic Dynamics Simulations |
| 08.06.2020 | JC | Davide Avagliano | Tracking the Ultraviolet Photochemistry of Thiophenone During and Beyond the Initial Ultrafast Ring Opening |
| 03.06.2020 | SciSe | Dóra Vörös | Diving into the excited-state mechanism of ortho-Nitrobenzaldehyde |
| 03.06.2020 | SciSe | Richard Jacobi | Investigation of Aromaticity using Nuclear Independent Chemical Shifts (NICS) |
| 27.05.2020 | SciSe | Moritz Heindl | A tale of Electrons and Ruthenium |
| 25.05.2020 | JC | Nadja Singer | The mechanism of a high-affinity allosteric inhibitor of the serotonin transporter |
| 20.05.2020 | SciSe | Ludwig Schwiedrzik | PeroXomutations 2: Mechanisms United |
| 18.05.2020 | JC | David Hernández-Castillo | Quality Threshold Clustering of Molecular Dynamics: A Word of Caution |
| 13.05.2020 | SciSe | David Hernández-Castillo | Ruthenium catalysts for water oxidation: tracking down the origins of their relative performance |
| 13.05.2020 | SciSe | Anna Wernbacher | Ruthenium Water Oxidation Catalysts: Influence of the pH on the Spectroscopic Properties |
| 11.05.2020 | JC | Philipp Marquetand | Simulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics |
| 06.05.2020 | SciSe | Leon Freitag | Computational study of Pt(IV) complexes for photoactivated anticancer chemotherapy |
| 05.05.2020 | JC | Ludwig Schwiedrzik | Organoboron-Functionalization Enables the Hierarchical Assembly of Giant Polyoxometalate Nanocapsules |
| 29.04.2020 | SciSe | Patrick Zobel | LVC Dynamics of Iron Complexes |
| 29.04.2020 | SciSe | Thomas Knoll | Excited state dynamics of luminescent V(III) complex |
| 28.04.2020 | JC | Markus Oppel | Shells and snakes in their natural environment |
| 23.04.2020 | SciSe | Davide Avagliano | From bind to bind: Quinolizidine-Spiropyran isomerization and G-quadruplex binding |
| 11.03.2020 | SciSe | Davide Avagliano | |
| 10.03.2020 | O | Leticia González | Organizational Matters |
| 09.03.2020 | FaSe | Prof. Tuomas Knowles, Department of Chemistry, University of Cambridge, UK | Kinetics of protein aggregation |
| 29.01.2020 | SciSe | Julia Westermayr | SchNet for excited states and its application to photodynamics |
| 29.01.2020 | Li/Sci-Se | Anna Wernbacher | Ruthenium water oxidation catalysts: Effect of ligand modification on their spectroscopic properties |
| 22.01.2020 | SciSe | Nadja Singer | Targeting the GABA_A Receptor - A Journey into the Unknown |
| 22.01.2020 | Li/Sci-Se | Markus Oppel | Heterogeneous computing |
| 15.01.2020 | SciSe | David Hernández Castillo | Activation Mechanism of a Molecular Manganese Vanadium Oxide Cluster Catalyst |
| 15.01.2020 | Li/Sci-Se | Leon Freitag | Density matrix renormalisation group methods for strong correlation problems |
| 08.01.2020 | Li/Sci-Se | Patrick Zobel | The ANO-R Basis Set |
| 11.12.2019 | SciSe | Davide Avagliano | On The Way to Become an Adult: Story of a Teenage Spiro |
| 11.12.2019 | Li/Sci-Se | Jin Wen | Molecular Modeling of Molecular Motors |
| 27.11.2019 | SciSe | Ludwig Schwiedrzik | Peroxomutations: Toward the Full Water Oxidation Mechanism of the Mn4-POM Catalyst |
| 27.11.2019 | Li/Sci-Se | Boris Maryasin | A Game of Intermediates |
| 23.10.2019 | SciSe | Moritz Heindl | Prediction of accurate parameters for surface hopping including laser fields. An attempt at divination |
| 23.10.2019 | Li/Sci-Se | Pedro Sánchez | Deciphering the fluorescence changes of a selenium-labeled ribonucleoside probe at the bacterial ribosome A-site |
| 16.10.2019 | SciSe | Danillo Valverde | Excited-state dynamics in selenium-substituted nucleobases |
| 16.10.2019 | Li/Sci-Se | Sebastian Mai | Resolving the n3p Rydberg State Dynamics in Acetone: Experiment and Theory Working Hand in Hand |
| 24.06.2019 | SciSe | Guest: Gediminas Pazera | Comparison of hopping algorithms to be used in excited state machine learning molecular dynamics |
| 24.06.2019 | LiSe | Philipp Marquetand | Solving Many-Electron Schrödinger Equation Using Deep Neural Networks |
| 24.06.2019 | Prog | Ludwig Schwiedrzik | Voyages of the HMS Nanoreactor |
| 24.06.2019 | Prog | Gustavo Cardenas | Molecular Dynamics with a Mn-V Cluster in Solvent Mixtures |
| 24.06.2019 | Prog | Jakob Weber | Recurrent Neural Networks for Potential Predictions |
| 24.06.2019 | Prog | Danillo Valverde | Photophysics of modified nucleobases by selenium atom |
| 27.05.2019 | SciSe | Nadja Singer | Predicting enantiomeric excess in a cross-coupling reaction using machine learning |
| 27.05.2019 | SciSe | Sebastian Mai | Femtosecond X-Ray Experiments at the Brightest Laser in the World and How They are Related to our SHARC |
| 27.05.2019 | SciSe | Leopold Lindenbauer | DMRG and Transition Metal Complexes |
| 20.05.2019 | Prog | Benedict Braunsfeld | The potential of pnicogen bonding for catalysis - a computational study |
| 20.05.2019 | Prog | Moritz Heindl | Dynamics & Decoherence: Traps and other encounters |
| 20.05.2019 | SciSe | Nicolás Ramos | The Anti-Ohmic Suspects |
| 20.05.2019 | SciSe | Pedro Sanchez | Accelerated Molecular Dynamic simulations of voltage-gated potassium channels in the presence of photoactivatable Ru-based complexes |
| 13.05.2019 | Prog | Pedro Sanchez | Deciphering the catalytic reaction mechanism of nucleoside 2'-deoxyribosyltranferases |
| 13.05.2019 | Prog | Davide Avagliano | Is this a good time to have a new baby? |
| 13.05.2019 | SciSe | Sandra Gómez | Do the ends justify the means? Opening Pandora's shell... |
| 13.05.2019 | SciSe | Boris Maryasin | A Song of Experiment and Theory |
| 13.05.2019 | FaSe | Prof. Daniel Abergel / École Normale Supérieur Paris | TBA |
| 06.05.2019 | SciSe | Ludwig Schwiedrzik | Discovering Catalytic Reactivity: An ab-initio Nanoreactor Study of Water Oxidation Catalysis |
| 06.05.2019 | SciSe | Guest: Philip Walther | |
| 29.04.2019 | SciSe | Maximilian Menger | SHARC Wars - Regrets of the Past and a new Hope |
| 29.04.2019 | SciSe | Moritz Heindl | Lasers. Putting the 'arbitrary' in SHARC |
| 29.04.2019 | LiSe | Markus Oppel | Elucidating reaction mechanisms on quantum computers |
| 08.04.2019 | FaSe | Prof. Nelson Hosea / UCLA | Strong Cations and Weak Anions: A Story in Reactivity - Driven Methods Development |
| 01.04.2019 | LiSe | Sandra Gómez | Electron correlation driven non-adiabatic relaxation in molecules excited by an ultrashort extreme ultraviolet pulse |
| 01.04.2019 | SciSe | Omar Baig | Fe(II) polypyridyl complex photodynamics using LVC in SHARC |
| 01.04.2019 | SciSe | Julia Westermayr | Excited State Dynamics: Can we neglect the (geometric) phase and make machine learning practicable? |
| 11.03.2019 | Prog | ||
| 11.03.2019 | Prog | Julia Westermayr | Excited states of tyrosine |
| 11.03.2019 | SciSe | Guest: Wolfgang Eisfeld | Development of diabatic potential energy surfaces (PESs) for molecular quantum dynamics simulations |
| 11.03.2019 | FaSe | Dr. David Haselbach / IMP Wien | Towards Visual Biochemistry: Functional Assays Using Cryo Electron Microscopy |
| 04.03.2019 | LiSe | Pedro Sanchez | Selective recognition of c-MYC Pu22 G-quadruplex by a fluorescent probe |
| 04.03.2019 | SciSe | Davide Avagliano | Spirobabies grow up fast |
| 04.03.2019 | SciSe | Gustavo Cardenas | Towards Molecular Dynamics with Transition Metal Clusters |
| 01.03.2019 | O | Leticia González/Sebastian Mai | Organizational Matters |
| 28.02.2019 | SciSe | Stan Van Gisbergen | 9:00 am! Preview of the Amsterdam Modeling Suite 2019 (AMS2019) release: broadening the scope for chemistry and materials modeling |
| 29.01.2019 | Scise | Prof. Carmen Domene, University of Bath | Computer Simulation and Modelling of Complex Biological Systems |
| 29.01.2019 | LiSe | Leopold Lindenbauer | Master Thesis Report: Density Matrix Renormalization Group |
| 15.01.2019 | LiSe | Nadja Singer | Design of efficient molecular organic light-emitting diodes by a high-throughput virtual screening |
| 15.01.2019 | SciSe | Sebastian Mai | Ultrafast intersystem crossing dynamics of [Re(CO)3(im)(phen)]+ |
| 14.01.2019 | FaSe | Prof. Ralf Ludwig/Universität Rostock, Deutschland | Like likes like in ionic liquids: When cooperative hydrogen bonding overcomes Coulomb repulsion between ions of like charge |
| 08.01.2019 | SciSe | Omar Baig | The bumpy road to Fe(II) polypyridyl complex photodynamics using LVC in SHARC |
| 08.01.2019 | SciSe | Nico Ramos | Anti-Ohmic single molecule electron transport: Is it feasible? |
| 18.12.2018 | LiSe | Markus Oppel | Large-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction |
| 18.12.2018 | SciSe | Gustavo Cardenas | To solvate or not to solvate: (mis)behavior of a Mn-V cluster in solution |
| 11.12.2018 | LiSe | Maximilian Menger | Double Precision Is Not Needed for Many-Body Calculations: Emergent Conventional Wisdom |
| 11.12.2018 | SciSe | Davide Avagliano | My Spirobaby |
| 10.12.2018 | FaSe | Weihnachtsvorlesung: Prof. Samuela Pasquali, Université Paris Descartes, Frankreich | Molecular modeling: a numerical zoom to help fighting diseases |
| 27.11.2018 | LiSe | Sebastian Mai | The exact forces on classical nuclei in non-adiabatic charge transfer |
| 27.11.2018 | SciSe | Diana Bregenholt Zederkof | Connecting theory and experiments of ultrafast studies on solvated Fe(bpy)(CN)4 |
| 20.11.2018 | LiSe | Johann Dorn | Automatic Chemical Design |
| 20.11.2018 | SciSe | Moritz Heindl | Who shot Pyrrole? A crime story |
| 19.11.2018 | FaSe | Prof. Michael E. Jung/University of California, Los Angeles, USA | tba |
| 14.11.2018 | O | Ms. Goose | St. Martin's goose |
| 14.11.2018 | O | Ms. Pig | pork roast accompanying St. Martin's goose |
| 06.11.2018 | LiSe | Jin Wen | Primed for Efficient Motion: Ultrafast Excited State Dynamics and Optical Manipulation of a Four Stage Rotary Molecular Motor |
| 06.11.2018 | SciSe | Pedro Sanchez | Size Matters |
| 30.10.2018 | LiSe | Boris Maryasin | Teaching an old carbocation new tricks: Intermolecular C-H insertion reactions of vinyl cations |
| 30.10.2018 | SciSe | Sandra Gómez | Linear vibronic coupling and degeneracy: heaven or hell? |
| 23.10.2018 | SciSe | Ludwig Schwiedrzik | New Machine Learning Models for Predicting the Performance of MOFs in Post-Combustion Carbon Capture |
| 23.10.2018 | LiSe | Nico Ramos | A new kind of substrate in Surface-Enhanced Raman Spectroscopy (SERS) |
| 17.10.2018 | SciSe | Martina DeVetta | Wednesday 12:30 pm! BODIPY derivatives as photosensitizers in photodynamic therapy: insights from SHARC dynamics |
| 09.10.2018 | SciSe | Julia Westermayr | Kernel Ridge Regression and Neural Networks: Comparison of Methods and Descriptors for Excited States |
| 09.10.2018 | LiSe | Philipp Marquetand | SchNet |
| 08.10.2018 | FaSe | Prof. Thomas Baumert/Universität Kassel, Deutschland | Designer Photons for Tailored Ultrafast Laser Control of Matter |
| 02.10.2018 | O | Leticia Gonzalez | Organisational Matters |
| 20.06.2018 | SciSe | Lea Ibele | Left to die by Juanjo and Felix: Trying to reanimate poly adenine |
| 20.06.2018 | SciSe | Nicolás Ramos | Design of New Molecular Photoswitches |
| 20.06.2018 | SciSe | David Ferro | Vitamin D isomerization inside a β-cyclodextrin dimer |
| 13.06.2018 | LiSe | Markus Oppel | Adiabatic Quantum Computation Applied to Deep Learning Networks |
| 13.06.2018 | SciSe | Martina De Vetta | Improved photodynamic therapy efficacy on grounds of computational models |
| 13.06.2018 | SciSe | Gustavo Cardenas | Studying a Water Splitting Catalyst prior to Water Splitting |
| 11.06.2018 | FaSe | Prof. Michael Sattler / TU München | Decoding dynamic protein-ligand interactions by combining NMR and integrative structural biology - from RNA binding to structure-based drug discovery |
| 23.05.2018 | LiSe | Philipp Marquetand | Predicting reaction performance in C-N cross-coupling using machine learning |
| 23.05.2018 | SciSe | Julia Westermayr | Neural Networks trained on ab-initio data for prediction of surface hopping molecular dynamics |
| 23.05.2018 | SciSe | Boris Maryasin | Theory-Driven Remote Functionalization of C-H Bonds (THEOC-H) |
| 16.05.2018 | SciSe | Graham Worth, University College London | Non-adiabatic quantum dynamics simulations using grid-based methods and beyond |
| 16.05.2018 | SciSe | Sandra Gómez | NSIs on the fly: challenges and perspectives |
| 14.05.2018 | FaSe | Dr. Stefanie Widder, CeMM | Emergence of complex function in interacting biological communities |
| 14.05.2018 | FaSe | Prof. Dr. Thomas L. Mindt, LBI Applied Diagnostics | Development of Radiolabelled Peptides and Proteins for Tumour Targeting |
| 09.05.2018 | LiSe | Maximilian Menger | An Ab Initio Exciton Model Including Charge-Transfer Excited States |
| 09.05.2018 | SciSe | Moritz Heindl | To assign or not to assign: A pyrrole spectrum investigation |
| 09.05.2018 | SciSe | Francesco Talotta | SHARC dynamics of ruthenium nitrosyl complexes |
| 02.05.2018 | SciSe | Pedro Sanchez Murcia, Gustavo Cardenas, Maximilian Menger | QMMM Workshop in Mariapfarr |
| 18.04.2018 | SciSe | Sebastian Mai | In SR 3, Boltzmanngasse 1, 1st floor An Overview over SHARC2.0 |
| 18.04.2018 | SciSe | Andreas Dreuw, Universität Heidelberg | In SR 3, Boltzmanngasse 1, 1st floor Algebraic Diagrammatic Construction of the Polarization Propagator: excited electronic states and their properties |
| 09.04.2018 | FaSe | Prof. Dr. Manfred Jung / Universität Freiburg | Chemical epigenetic - probing bookmarks in the book of life |
| 12.03.2018 | FaSe | Prof. Jeremy Harvey/ KU Leuven | Understanding Chemical Reactivity in Catalysis: The Challenge of Kinetics |
| 01.02.2018 | SciSe | Lea Ibele | The effect of Rydberg states on the excited state dynamics of 1,1-Difluoroethylene - A talk in two parts - Part 1 |
| 01.02.2018 | SciSe | Maximilian Menger | Surface hopping dynamics with an exciton model |
| 01.02.2018 | SciSe | Sandra Gómez | The effect of Rydberg states on the excited state dynamics of 1,1-Difluoroethylene - A talk in two parts - Part 2 |
| 25.01.2018 | SciSe | Moritz Heindl | Challenges, pitfalls and history of the not-so evasive ultrafast dynamics of pyrrole |
| 25.01.2018 | LiSe | Sebastian Mai | A new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene |
| 25.01.2018 | SciSe | Francesco Talotta | Photodynamics of ruthenium nitrosyl complexes |
| 18.01.2018 | LiSe | Nicolás Ramos | Bicyclic Baird-type aromaticity |
| 11.01.2018 | LiSe | Felix Plasser | Compressed representation of dispersion interactions and long-range electronic correlations |
| 11.01.2018 | SciSe | Julia Westermayr | Excited State Dynamics using Neural Networks |
| 11.01.2018 | SciSe | Esther Heid | Evaluating Excited State Atomic Polarizabilities of Chromophores |
| 08.01.2018 | FaSe | Prof. Stefan Kaskel / Fraunhofer Dresden | Nanoporous Materials for Gas Storage, Catalysis and Battery Applications |
| 14.12.2017 | LiSe | Francesco Talotta | Modelling Chemical Reasoning to Predict and Invent Reactions |
| 14.12.2017 | SciSe | Michael Gastegger | |
| 11.12.2017 | FaSe | Prof. Dr. Michael Rychlik / Technische Universität München | Foodomics als Zukunft der Lebensmittelanalytik? Chancen und Grenzen im Vergleich zu targeted Stabilisotopenassays |
| 07.12.2017 | LiSe | Pedro Sánchez Murcia | Adaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here? |
| 07.12.2017 | SciSe | Martina de Vetta | Molecular Dynamics reveal the role of hydrogen bonding on the stability of the liposomal formulation of Temoporfin |
| 07.12.2017 | SciSe | Boris Maryasin | Computational Chemistry and Organic Synthesis: Let us Build a Bridge! Part II |
| 30.11.2017 | SciSe | Isolde Sandler | Formation of solvated electrons in solvated phenol |
| 30.11.2017 | SciSe | Juanjo Nogueira | Hydrogen Bonding: electrostatic QM/MM vs QM/PCM |
| 30.11.2017 | LiSe | Martina de Vetta | Modelling biomacromolecular assemblies with continuum mechanics |
| 23.11.2017 | LiSe | Wybren Jan Buma, University of Amsterdam | 10:30am Tailoring photoactive materials: light on the dark side of the force |
| 23.11.2017 | SciSe | Philipp Marquetand | 11:30am Weak field and strong field ionization of diiodomethane |
| 23.11.2017 | SciSe | Martin Larsen | 10:00am tba |
| 17.11.2017 | SciSe | Felix Plasser | 11:00 Surface Hopping Dynamics with a Linear Vibronic Coupling Model |
| 16.11.2017 | LiSe | Antonin Vlcek, Queen Mary University of London | Tryptophan-Acceleration of Photoinduced Electron Transfer in Rhenium-Labeled Proteins |
| 16.11.2017 | SciSe | Sebastian Mai | 14:30 Excited States of [Re(CO)3(Im)(Phen)]+: Ultrafast Dynamics and Excited-State Analysis |
| 13.11.2017 | FaSe | Prof. Gerhard Erker / Universität Münster | Frustrated Lewis Pair Chemistry: Searching for New Reactions |
| 23.10.2017 | LiSe | Luis Bañares, Universidad Complutense de Madrid | Monday! Strong laser field control of dynamics and stereodynamics in molecular photodissociation |
| 19.10.2017 | SciSe | Nicolás Ramos | Study of Electron Transport Through Molecular Junctions |
| 19.10.2017 | SciSe | Ludwig Schwiedrzik | Trial and Error: A Two-Pronged Approach to Improving Descriptors for High-Dimensional Neural Networks |
| 19.10.2017 | LiSe | Thomas Hoffmann-Ostenhof | Bounds on the decay of electron densities with screening plus Ref 1 in the cited paper! |
| 12.10.2017 | LiSe | Markus Oppel | How to measure a molecule's energy using a quantum computer |
| 12.10.2017 | SciSe | Patrick Zobel | More on Wigner Sampling and the Truth Behind Ultrafast Intersystem Crossing Revealed |
| 12.10.2017 | SciSe | Pedro Sánchez Murcia | Exciton Localization on Ru-based Photosensitizers |
| 12.10.2017 | SciSe | Mathias Dankl, Johannes Kepler Universität Linz | 11:00h Modelling of Optical Properties of Bacteriochlorophyll-a and Energy Transfer in an Orthogonal PBI Dyad |
| 09.10.2017 | FaSe | Prof. Oliver Hayden / Technische Universität München | Combining Technologies |
| 05.10.2017 | LiSe | Markus Oppel | Organizational Matters |
| 21.06.2017 | SciSe | Maximilian Menger | Polarizable QM/classical Methods: From continuum to a discrete description |
| 21.06.2017 | LiSe | Sandra Gómez | 14:30! tba |
| 14.06.2017 | SciSe | Davide Avagliano | Acetone ultrafast relaxation from high energy Rydberg states |
| 14.06.2017 | LiSe | Ludwig Schwiedrzik | 15:30! Differences in the Abilities to Mechanically Eliminate Activation Energies for Unimolecular and Bimolecular Reactions |
| 14.06.2017 | SciSe | Felix Plasser | Surface Hopping Dynamics with a Linear Vibronic Coupling Model |
| 12.06.2017 | FaSe | Prof. Dr. Andreas Grohmann / TU Berlin | Complexes of „Superpodal“ Ligands-Reactivity and Function |
| 12.06.2017 | FaSe | Prof. Leif Hammarström / Uppsala University | 14:00! Molecular and Biomimetic Approaches to Artificial Photosynthesis |
| 07.06.2017 | SciSe | Julia Westermayr | Problems of Excited State Dynamics of Tyrosine using NNP |
| 07.06.2017 | SciSe | Marius Bittermann | Symmetry Functions for Neural Networks |
| 17.05.2017 | SciSe | Sandra Gómez | Can we use non-adiabatic dynamics to discriminate Nuclear Spin Isomers? |
| 17.05.2017 | LiSe | Markus Oppel | Comment and Response to Comment on "Density functional theory is straying from the path toward the exact functional" |
| 10.05.2017 | SciSe | Maximilian Meixner | UV Absorption in dsDNA |
| 10.05.2017 | SciSe | Isolde Sandler | Photodissociation of Phenol |
| 10.05.2017 | LiSe | Andrew Atkins | Femtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction |
| 08.05.2017 | FaSe | Prof. Manfred Scheer / Universität Regensburg, Deutschland | The Magic of Polypnictogen Compounds |
| 03.05.2017 | SciSe | Martina de Vetta | Thermal Stability of Liposome Drug Carriers Investigated by Classical Molecular Dynamics |
| 03.05.2017 | SciSe | Michael Gastegger | Fun with Machine Learning, Infrared Spectra and Quantum Chemistry |
| 03.05.2017 | LiSe | Boris Maryasin | Parameterization of phosphine ligands reveals mechanistic pathways and predicts reaction outcomes |
| 26.04.2017 | SciSe | Patrick Zobel | Theoretical Chemistry Power Hour Part II - (Not so) Ultrafast Intersystem Crossing |
| 26.04.2017 | SciSe | Moritz Heindl | Theoretical Chemistry Power Hour Part I - On Solvated Electrons and Hydrogen Radicals |
| 26.04.2017 | LiSe | Philipp Marquetand | Aggregation-induced intersystem crossing: a novel strategy for efficient molecular phosphorescence |
| 10.04.2017 | FaSe | Prof. Leonid Sazanov / IST Austria | tba |
| 05.04.2017 | SciSe | Philipp Marquetand | Ionization dynamics of halomethanes |
| 05.04.2017 | SciSe | Xinhua Xie | Zero-photon dissociation of H2+ in two-color laser fields |
| 05.04.2017 | LiSe | Felix Plasser | Organic Electronics: Does a Plot of the HOMO-LUMO Wave Functions Provide Useful Information? |
| 29.03.2017 | SciSe | Sebastian Mai | Absorption spectrum of [Re(CO)3(imidazole)(phen)]+: Solvation and Wave Function Analysis |
| 29.03.2017 | SciSe | Pedro Sánchez Murcia | Theoretical study of photoactivatable Ru-diimine complexes in biological environments. Part II. |
| 29.03.2017 | LiSe | Juanjo Nogueira | Controlling Photorelaxation in Uracil with Shaped Laser Pulses: A Theoretical Assessment. |
| 22.03.2017 | SciSe | Markus Koch | Ultrafast processes in molecules studied by time-resolved photoelectron-photoion coincidence spectroscopy |
| 22.03.2017 | SciSe | Francesco Talotta | Ab initio investigation of trans-[RuCl(NO)(py)4]2+ photochemistry |
| 08.03.2017 | LiSe | Markus Oppel | Network, Data, Gaussian, GPUS and the Cloud |
| 06.03.2017 | FaSe | Prof. Razvan Stoian / Université de Saint-Étienne, Frankreich | Multiscale dynamics and control in ultrafast laser nanostructuring; applications in 3D photonics |
| 25.01.2017 | O | Boris Maryasin | Computational Chemistry and Organic Synthesis: Let us Build a Bridge! |
| 23.01.2017 | O | Martina de Vetta | Mode of action of singlet oxygen photosensitizers to be used in Photodynamic Therapy |
| 18.01.2017 | O | Pedro A. Sanchez Murcia | Theoretical study of Ru-diimine complexes in biological environments. Part 1 |
| 11.01.2017 | O | Sandra Gomez | All you need is torsion (Excited state dynamics of difluoroethylene and ethylene) |
| 09.01.2017 | FaSe | Prof. Albert Sickmann / Leibniz-Institut für Analytische Wissenschaften, ISAS | Proteomics as Diagnostic Tool for Platelet Function |
| 14.12.2016 | O | Xinhua Xie | Tunneling dissociation of hydrocarbons after strong field ionization |
| 12.12.2016 | FaSe | Prof. Geoff Maitland / Imperial College London | Smart chemistry for smart fluids - designing fluids for oilfield applications |
| 07.12.2016 | O | Vera Krewald | Cleaving dinitrogen with sunlight: the electronic structure of complexes with linear M-N-N-M cores |
| 30.11.2016 | O | Andrew Atkins | Progress and Applications of the SHARC-ADF Code |
| 22.11.2016 | O | Michael Gastegger | Tuesday! Artificial Neural Networks: Practical (?) Applications in Quantum Chemistry |
| 16.11.2016 | O | Patrick Zobel | Now You See Me |
| 14.11.2016 | FaSe | Prof. Daniel Gygax / Hochschule für Life Sciences FHNW, Schweiz | Research at the interface to industry in the areas of drug discovery and in-vitro diagnostics |
| 09.11.2016 | O | Clemens Rauer | (Open) Questions on Cyclobutane Pyrimidine Dimers |
| 10.10.2016 | FaSe | Dr. Stephan Gerstl / ETH Zürich | Nanometer Scale Mass Spectrometry in 3-Dimensions-Including Dynamic Materials |
| 03.10.2016 | O | Yukiyoshi Ohtsuki, Tohoku University Sendai | Time-resolved X-ray imaging of optimally initialized molecules |
| 22.06.2016 | O | Sandra Gomez | Identification of 1,1-difluoroethylene nuclear-spin isomers via non-adiabatic dynamics |
| 15.06.2016 | O | Prof. Emilio Martínez Núñez (Universidade de Santiago de Compostela) | Automated Finding of Transition Sates Using Chemical Dynamics Simulations |
| 13.06.2016 | FaSe | Prof. Thomas Kiefhaber / Martin-Luther-Universität Halle - Wittenberg | Conformational and dynamic heterogeneities in proteins and their role in protein function |
| 08.06.2016 | O | Aurora Muñoz | DeneTh(e)or: beyond the Lord of the Rings |
| 01.06.2016 | O | Felix Plasser | Detailed analysis of multiconfigurational wavefunctions: Polyacenes and transition metal complexes |
| 25.05.2016 | O | Dr. Thanyada Rungrotmongkol (Chulalongkorn University Bangkok) | Molecular Modelling on Viral Hepatitis C Drug targets |
| 18.05.2016 | O | Michael Gastegger | Chemical Environment Descriptors |
| 11.05.2016 | O | Clemens Rauer | Photosensitized Cyclobutane Thymine Dimer Formation |
| 09.05.2016 | FaSe | Prof. Jun Okuda / RWTH Aachen | Metal Car benes in Unusual Environments |
| 04.05.2016 | O | Patrick Zobel | Shifts, States, Spaces, Strengths & Samplings |
| 27.04.2016 | O | Hans Lischka | The Polyradical Character of Kekulé and non-Kekulé Structures of Polyaromatic Hydrocarbons |
| 20.04.2016 | O | Sebastian Mai | Computational Studies on Thiobases |
| 11.04.2016 | FaSe | Prof. Dr. Bernie Hasenknopf / Université Pierre et Marie Curie, Paris | Applications for functionalized polyoxometalates |
| 06.04.2016 | O | JuanJo Nogueira | Excited State Proton Transfer of Melanin Building Blocks: An Unexpected Pathway |
| 16.03.2016 | O | Boris Maryasin | Theoretical Chemistry for Practical Problems |
| 14.03.2016 | FaSe | Prof. Dr. Kurt Faber / Technische Universität Graz | Biocatalytic Cascades for Organic Synthesis |
| 09.03.2016 | O | Xinhua Xie | Strong-Field Control of Molecular Reactions |
| 02.03.2016 | O | Prof. Dr. Leticia González | Organizational Matters |
| 27.01.2016 | O | Sandra Goméz | E ect of non-adiabatic coupling in the torsional dynamics of 1,1-di uoroethylene |
| 20.01.2016 | O | Stefan Ruider | Meeting the Expectations |
| 13.01.2016 | O | Andrew Atkins | SHARC combined with TD-DFT from ADF |
| 11.01.2016 | FaSe | Prof. Valentin Wittmann / Universität Konstanz/ Deutschland | Chemical Biology of Cellular Carbohydrates |
| 16.12.2015 | O | Werner Jakubetz | STIRAP - a useful tool in reaction dynamics? (and what is it anyway, and why should it be?) |
| 14.12.2015 | FaSe | Prof. Verena Winiwarter / Universität Klagenfurt | 15:30! Alt- & Ewigkeitslasten aus umwelthistorischer Sicht. Zur langfristigen Entwicklung gesellschaftlichen Risikos |
| 09.12.2015 | O | Antonio Mota | About reaction mechanisms: The case of the same reactants giving different products |
| 02.12.2015 | O | Michael Gastegger | Density Functionals: Intelligent Design or Evolution? |
| 25.11.2015 | O | Francesca Peccati | Photochemistry of 5-bromouracil |
| 19.11.2015 | O | Dr. Matthias Schwalbe (Humboldt-Universität zu Berlin) | Thursday! Photochemical CO2 reduction catalyzed by mono- and dinuclear henanthroline-extended tetramesityl porphyrin complexes |
| 11.11.2015 | O | Basile Curchod (Stanford University) | Towards In Silico Photochemistry with Ab Initio Multiple Spawning: Methods & Applications |
| 09.11.2015 | FaSe | Prof. Gottfried Fischer / Medizinische Universität Wien | Blood Group Serology: From Missiles to Targets |
| 28.10.2015 | O | Sebastian Mai | Excited-State Dynamics in 2-Thiouracil |
| 27.10.2015 | FaSe | Dr. Darryl McConnell / Boehringer-Ingelheim | Cancer Drug Discovery at Boehringer Ingelheim |
| 21.10.2015 | O | Clemens Rauer | Extenting multiple spawning to intersystem crossing |
| 14.10.2015 | O | Patrick Zobel | 2nd order pertubation theory with a CASSCF wavefunction |
| 12.10.2015 | FaSe | Prof. Dr. Thomas Rosenau / BOKU Wien | Cellulose aging and yellowing - analysis and structure of chromophores and molecular mechanisms of their formation |
| 07.10.2015 | O | Prof. Dr. Leticia González | Organizational Matters |
| 17.08.2015 | O | Dr. Igor Schapiro | Understanding Isomerization - Insight from hybrid QM/MM molecular dynamics simulations |
| 24.06.2015 | O | Dr. Antonio Mota | Determination of magnetic coupling constants in polynuclear coordination complexes: topology and symmetry |
| 17.06.2015 | O | Dr. Andrew Atkins | Theoretical X-ray Spectroscopy of Ferrocene Derivatives |
| 08.06.2015 | FaSe | Prof. Eduard Arzt (Universität des Saarlandes & Leibniz Institute for New Materials) | New functional surfaces based on dimensional effects |
| 05.06.2015 | O | Prof. Dr. Benjamin Dietzek (Uni Jena) | in seminar room on the ground floor, starting 4:15pm: When Molecules become (part of) Materials - Implications from Spectroscopy |
| 03.06.2015 | O | Leon Freitag | Photodissociation of ruthenium nitrosyls -- a long story short |
| 27.05.2015 | O | Cornelia von Baeckmann | High pressure crystallization of semicrystalline polymers |
| 20.05.2015 | O | Dr. Juan J. Nogueira | Efficient Sampling of Reactive and Non-Reactive Pathways |
| 18.05.2015 | FaSe | Prof. Martin Karplus (Harvard University) | Motion: The Hallmark of Life. From Marsupials (= Beuteltiere) to Molecules |
| 13.05.2015 | O | Raphael Lampl | Effect of electron donor substituents on the excited state energies of methylene blue |
| 13.05.2015 | O | Stefanie Bäppler | Insights into TD-DFT calculations from exciton theory |
| 13.05.2015 | O | Dr. Jan Mewes | Small Molecule, Big Problems: Nitrobenzene |
| 06.05.2015 | O | Dr. Felix Plasser | New tools for the systematic analysis and visualization of electronic excitations |
| 29.04.2015 | O | Dr. Jacinto Sa (Uppsala University) | Shining light into chemistry dark secrets |
| 13.04.2015 | FaSe | Prof. Dr. A. Dieter Schlüter (ETH Zürich) | Synthetic Two-Dimensional Polymers |
| 25.03.2015 | O | Dr. Vera Krewald (Max Planck Institute for Chemical Energy Conversion) | Spectroscopically consistent Mn oxidation state assignments of the natural water splitting catalyst |
| 18.03.2015 | O | Dr. Anne-Marie Kelterer (TU Graz) | Crystal field effects on transition metal and rare earth ions |
| 11.03.2015 | O | Prof. Dr. Leticia González | Organizational Matters |
| 09.03.2015 | FaSe | Prof. Stuart Conway (Oxford University) | Chemistry Enabling Biology: The Synthesis of Chemical Probes for Biological Systems |
| 21.01.2015 | O | 3pm Clemens Rauer (University of Vienna) | On the Formation of the Cyclobutane Thymine Dimer |
| 19.01.2015 | O | Jakob Niedermüller and Florian Feit (BSc Students) (University of Vienna) | Theoretical study on the photophysics of 5-Bromo-cytosine |
| 14.01.2015 | O | Esther Heid (University of Vienna) | Inter- and intramolecular vibrations in ionic liquids |
| 12.01.2015 | FaSe | Christian Obinger (BOKU Wien) | Heme enzymes - How the protein modulates the (redox)chemistry of iron |
| 07.01.2015 | O | Isolde Sandler et. al. (BSc Students) (University of Vienna) | Quantenchemische Berechnungen zur Stabilität von 1-Methyl-indazol- und 2-Methyl-indazol- Ruthenium- und Osmium-Komplexen |
| 15.12.2014 | FaSe | Mark Lautens (University of Toronto) | Improving Efficiency via Multicomponent Multicatalyst Reactions |
| 03.12.2014 | O | Sebastian Mai (University of Vienna) | 3pm Excited-state dynamics in 2-thiocytosine: transient-absorption spectroscopy, quantum chemistry and SHARC |
| 26.11.2014 | O | Leon Freitag (University of Vienna) | Density matrix renormalisation group (DMRG) and measures of electron correlation |
| 12.11.2014 | O | T. Hoffmann-Ostenhof (University of Vienna) | Membranes, Spectral Theory and Spectral Minimal Partitions |
| 10.11.2014 | FaSe | Vincenzo Fogliano (University of Wageningen) | Design of healthy foods: strategies and perspectives |
| 05.11.2014 | O | Matthias Ruckenbauer (University of Vienna) | Ab Initio Time Resolved Photoelectron Spectra of Cytosine |
| 28.10.2014 | O | Jörg Behler (Ruhr-Universität Bochum) | Molecular Dynamics Simulations of First-Principles Quality Employing High-Dimensional Neural Network Potentials |
| 22.10.2014 | O | Michael Gastegger (University of Vienna) | Neural-Network Potentials |
| 15.10.2014 | O | Patrick Zobel (University of Vienna) | Ultrafast Intersystem Crossing Dynamics in Organic Molecules |
| 13.10.2014 | FaSe | Gerhard Hummer (Max-Planck Institut für Biophysik) | Molecular simulation of protein dynamics and function |
| 10.10.2014 | O | Martin Richter (University of Vienna) - Defensio | Femtosecond Dynamics of DNA/RNA Nucleobases after UV Excitation including Spin-Orbit Couplings |
| 05.08.2014 | O | Dr. Aurora Muñoz-Losa (Universidad de Extremadura, Spain) | Study of photophysical processes in solution and complex environments applying a QM/MM method |
| 27.06.2014 | O | Prof. Kazuo Takatsuka (University of Tokyo) | Dynamical Electron Mechanisms of Chemical Reactions |
| 24.06.2014 | O | Solène Oberli (University of Vienna) | Quantum control of rovibrational dynamics by shaped-dump laser pulses |
| 03.06.2014 | O | Juraj Mavracic (University of Vienna) | Artificial Life |
| 02.06.2014 | FaSe | Pavel Hobza (Academy of Sciences of the Czech Republic) | Noncovalent Interactions: Theory and Applications |
| 28.05.2014 | O | Patrick Zobel | At 10am:Relativistic Propagators and DFT Studies in Homogeneous Catalysis |
| 27.05.2014 | O | Martin Richter (University of Vienna) | Internal Conversion vs Intersystem Crossing in Thymine (and Uracil) |
| 13.05.2014 | O | Matthias Ruckenbauer (University of Vienna) | Calculation of Dyson Orbitals with Columbus and Molcas |
| 12.05.2014 | FaSe | Giovanni Marletta (Università degli Studi di Catania) | Nanoscaled Structures at Interfaces |
| 08.05.2014 | O | Sebastian Mai (University of Vienna) | The New Sharc: Workshop, Usage, Features |
| 06.05.2014 | O | Markus Pötzlberger (University of Vienna) | Simulation of Photoionization via Adiabatic Elimination |
| 29.04.2014 | O | Andrea Fülöpová (University of Vienna) | Condensed thiazole derivatives with potential NLO properties |
| 08.04.2014 | O | Federico Latorre (University of Vienna) | Resonance Raman of the penta-2, 4, -dienoic acid attached to gold nanoclusters: A resume. |
| 07.04.2014 | FaSe | Roger S. Goody (MPI Dortmund) | Mechanisms of action of Rab GTPases and their hijacking by Legionella pneumophila |
| 01.04.2014 | O | Rana Obaid (University of Vienna) | Molecular Symmetry, Quantum Chemistry and Quantum Dynamics of the Nuclear Spin Isomers of a Derivative of Quinodimethanes |
| 18.03.2014 | O | Andrew Atkins (Karlsruhe Institute of Technology) | Theoretical X-ray Spectroscopy of Ferrocene Derivatives |
| 10.03.2014 | FaSe | Thierry Langer (University of Vienna) Manfred Ogris (University of Vienna) | Pharmacophores: Versatile Decision Support Tools for Medicinal Chemistry Nucleic acid based cancer therapeutics: challenges, pitfalls and success |
| 04.03.2014 | O | Leticia González (University of Vienna) | Preliminary discussion & organisation of the seminar |
| 28.01.2014 | O | Leon Freitag (University of Vienna) | Insights into toxicity differences of oxaliplatin and derivatives using molecular dynamics simulations |
| 21.01.2014 | O | Valerie Eichinger (University of Vienna) | Cronobacter turicensis demystified |
| 21.01.2014 | FaSe | Franz Vojir (Ignaz Lieben Gesellschaft) | Not macht erfinderisch: Ersatzlebensmittel im Ersten Weltkrieg in Österreich |
| 14.01.2014 | O | Werner Jakubetz (University of Vienna) | The possibly most unexpected way to laser-driven isomerization |
| 13.01.2014 | FaSe | Andrea Hartwig (KIT) | Toxic metal compounds, metal-based nanoparticles and bioactive food ingredients: modes of action and impact on genomic stability |
| 07.01.2014 | O | Ass. Prof. Dr. Alipasha Vaziri (Max F. Perutz Laboratories) | Dynamics of Coupled Biological Systems: Vibrations as a probe of ion occupancy in ion channels |
| 17.12.2013 | O | Prof. Spiridoula Matsika (Temple University) | Using quantum chemistry and strong field dissociation pump-probe spectroscopy to investigate photo-initiated processes in molecules |
| 10.12.2013 | O | Sebastian Mai (University of Vienna) | A Surface Hopping Dynamics Study of IC and ISC Processes in the Low-Energy Part of the Spectrum of SO2 |
| 09.12.2013 | FaSe | Niyazi Serdar Sariciftci (Institute for Physical Chemistry, Linz Institute for Organic Solar Cells) | Organic and Bio-Organic Devices Based on Hydrogen Bonded Molecules for Sustainable Optoelectronics |
| 03.12.2013 | O | Federico Latorre (University of Vienna) | Resonance Raman of penta-2, 4, -dienoic acid: Effective Core Potential versus 0th Order Regular Approximation |
| 26.11.2013 | O | Daniel Kinzel (University of Vienna) | pi sigma* states in ethylene and derivatives |
| 12.11.2013 | O | Michael Gastegger (University of Vienna) | De-novo Enzyme Design cont. |
| 11.11.2013 | FaSe | Tommy S. Horozov (University of Hull) | Playing with Solid Particle Wettability: Particle Interactions and Structures at Liquid Interfaces |
| 05.11.2013 | O | David Ferro (University of Vigo) | Expanding QTAIM to Excited States |
| 29.10.2013 | O | Juan Jose Nogueira Perez (University of Vienna) | Molecular Dynamics Simulations of Condensed Phases |
| 22.10.2013 | O | Christoph Bauer (University of Vienna) | Computational Study on Ru Anticancer Compounds in the Presence of H2O2 |
| 18.10.2013 | O | Rana Obaid | At 12.20 @ Kleiner HS 3 (Währingerstr. 38): Molecular Symmetry, Quantum Chemistry and Quantum Dynamics of the Nuclear Spin Isomers of a Derivative of Quinodimethanes |
| 15.10.2013 | O | Hui-Chung Tai (Korea Institute for Advanced Study) | At 11am @ Seminar room close to Dean's office (Währingerstr. 42, 1st floor): Computer Aided Drug Design of Photochemically Active Anticancer Complexes |
| 14.10.2013 | FaSe | Oliver Trapp (Organisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg) | From Stereodynamics to Catalysis: New Perspectives for self-amplifying Systems |
| 26.08.2013 | O | Matthias Ruckenbauer (Goethe University Frankfurt, Germany) | Gaussian Sorbet - A Semifrozen Approach to MCTDH with Gaussians |
| 26.07.2013 | O | Jörn Manz (Freie University Berlin, Germany) | Panta rhei II: From electronic to nuclear fluxes in molecules |
| 12.07.2013 | O | Dirk Deubel (University of Vienna) | at 1:00 pm: Quantum Chemical Studies of Transition Metal Anticancer Drugs |
| 12.07.2013 | O | Christian Ochsenfeld (Ludwig Maximiliam University, Munich) | at 2:00 pm: Intermolecular Interactions in Systems with 1000 and More Atoms — Challenges for Quantum Chemistry |
| 18.06.2013 | O | Federico Latorre (University of Vienna) | A discussion about different methods to calculate resonance Raman |
| 28.05.2013 | O | Christoph Flamm (University of Vienna) | Exploring chemical transformation space |
| 21.05.2013 | O | Clemence Corminboeuf (EPFL, Laussanne) | The challenges associated with modeling organic molecular materials |
| 14.05.2013 | O | Michael Gastegger (University of Vienna) | De-novo Enzyme Design |
| 07.05.2013 | O | Clemens Rauer (University of Vienna) | Ab initio molecular dynamics of purine |
| 03.05.2013 | O | Leon Freitag (University of Vienna) | Ru Complexes and CASSCF -- bringing MCSCF to its limits |
| 03.05.2013 | O | Sebastian Mai (University of Vienna) | The Sharc-Molpro interface and performance assessment of AIMD on the CASSCF level of theory |
| 03.05.2013 | O | Michael Gastegger (University of Vienna) | Genetic Algorithms |
| 30.04.2013 | O | Christoph Bauer (University of Vienna) | [RuIV=O] compounds: Electronic Structure and Chemistry |
| 23.04.2013 | O | Leon Freitag (University of Vienna) | Computational Investigation on Electronic Structure and Mechanism of the NO Dissociation in Transition Metal Nitrosyl Complexes |
| 16.04.2013 | O | Martin Richter (University of Vienna) | How to rotate pi-electrons with SHARC |
| 09.04.2013 | O | Sebastian Mai (University of Vienna) | Electronic wavefunction propagation and surface hopping including arbitrary couplings |
| 19.03.2013 | O | Georg Kastlunger (University of Vienna) | Coherent electron transport in single molecule junctions under electrochemical conditions |
| 18.02.2013 | O | Rana Obaid and Markus Oppel (University of Vienna) | Molecular Symmetry of Nuclear spin isomers of a Derivative of Quinodimethanes - Probing Nuclear Spin Isomers with Femtosecond Spectroscopy |
| 15.02.2013 | O | Daniel Kinzel (University of Vienna) | Electrophilic Aromatic Substitutions in Gas Phase |
| 04.02.2013 | O | Oscar N. Ventura (Universidad de la República, Montevideo, Uruguay) | |
| 28.01.2013 | O | Christoph Bauer (University of Vienna) | Computational study on Ruthenium coordination compounds in the presence of Reactive Oxygen Species |
| 14.01.2013 | O | Clemens Rauer (University of Vienna) | The Quantum Chemistry of Purine |
| 07.01.2013 | O | Sebastian Mai (University of Vienna) | Symmetry, Point Group Theory and Representation Theory - Powerful Tools for Chemists |
| 17.12.2012 | O | Klaas Bergmann (TU Kaiserslautern) | Stimulated Raman Adiabatic Passage (STIRAP) - How it came about |
| 10.12.2012 | O | Leon Freitag (University of Vienna) | Electronic structure and mechanistic studies of a potential anti-cancer drug |
| 03.12.2012 | O | Martin Richter (University of Jena) | Ultrafast ISC in DNA nucleobases - the pyrimidinic triplet |
| 26.11.2012 | O | Federico Latorre (University of Jena) | Resonance Raman spectroscopy for cis-trans isomers of penta-2, 4, -dienoic acid attached to gold nanoclusters |
| 19.11.2012 | O | Sebastian Mai (University of Vienna) | Electronic wavefunction propagation and surface hopping in a locally diabatic representation |
| 12.11.2012 | O | Mariana Assmann (University of Vienna) | Dynamical studies of the O-O homolysis of anthracene-9,10-endoperoxide |
| 05.11.2012 | O | Alfred Karpfen (University of Vienna) | Blue-shifting hydrogen bonds |
| 29.10.2012 | O | Jürgen Hauer (Technical University Vienna) | Two-dimensional electronic spectroscopy - From basic to applications to bio-systems |
| 22.10.2012 | O | Stephan Kupfer (University of Jena) | From charge transfer to electron transfer or from black absorbers to dye sensitized solar cells |
| 15.10.2012 | O | Sonja Gabl (University of Vienna) | Polarisable coarse grained force fi elds for molecular ionic liquids |
| 08.10.2012 | O | Stefanie Gräfe (Technical University Vienna) | Ultrafast electronic and nuclear dynamics of molecular systems |
| 17.09.2012 | O | Ephraim Eliav (Tel Aviv University) | Recent developments and applications of relativistic multireference Fock-space coupled cluster method |
| 26.07.2012 | O | Thomas Grohmann (FU Berlin) | Nuclear spin selective alignment of rigid and non-rigid molecules |
| 16.07.2012 | O | Vassil Borissov Delchev (University of Plovdiv) | Excited state reaction paths of some photochemical mechanisms of betha-diketones and pyrimidine derivatives |
| 09.07.2012 | O | Dirk Deubel (University of Vienna) | Quantum Chemical Studies of Ruthenium Anticancer Agents |
| 02.07.2012 | O | Thomas Weinacht (Stony Brook, NY) | Ultrafast Relaxation Dynamics of DNA/RNA bases probed via Strong Field Ionization |
| 18.06.2012 | O | Werner Jakubetz (University of Vienna) | Face driven molecular switches |
| 11.06.2012 | O | Leon Freitag (University of Vienna) | Chirped Laser Pulses and Parallel Programming |
| 01.06.2012 | O | Mariana Assmann (University of Vienna) | Quantum chemistry, multidimensional dynamics, and laser control in the presence of conical intersections (Fakultätsöffentliche Präsentation des Dissertationsvorhabens am 01.06. 2012, 11:00 Uhr im Hörsaal III) |
| 29.05.2012 | O | Mariana Assmann (University of Vienna) | Quantum chemistry, multidimensional dynamics, and laser control in the presence of conical intersections (10h) |
| 23.05.2012 | O | Yuichi Fujimura (Tohoku University) | Electronic coherent dynamics of chiral aromatic molecules: Can linearly polarized laser pulses rotate the pi-electrons? |
| 14.05.2012 | O | Shmuel Zilberg (Hebrew University of Jerusalem) | The role of Rydberg radicals in the photoinduced H-shift processes |
| 07.05.2012 | O | Federico Latorre (University of Jena) | A spectroscopic study of the conformers of the Pentadienoic acid |
| 05.05.2012 | O | Markus Oppel (University of Vienna) | Round Table discussion: The AG Gonzalez Cluster: Structure, Queuing System, Filesytemlayout, Software |
| 04.05.2012 | O | Federico Latorre (University of Jena) | A look to the computational study of the pentadiene acid and the o-nitrophenol |
| 04.05.2012 | O | Stephan Kupfer (University of Jena) | Heavy Metal Quantum Chemistry: A Technical Point of View |
| 04.05.2012 | O | Martin Richter (University of Jena) | SHARC - algorithms and computational resources of ab initio MD |
| 04.05.2012 | O | Markus Oppel (University of Vienna) | Modern HPC architectures and structures - Hardware and Software |
| 16.04.2012 | O | David Ferro (Universidad de Vigo) | Bader population analysis of the formic acid in the ground and excited states |
| 26.03.2012 | O | Sebastian Mai (University of Jena) | The Role of Triplet States in the Excited States Dynamics of Sulphur Dioxide - Methodological Introduction |
| 19.03.2012 | O | Martin Richter (University of Jena) | Ultrafast ISC in DNA nucleobases: A case study of cytosine |
| 12.03.2012 | O | Thomas Hoffmann-Ostenhoff (University of Vienna) | Electronic Wavefunctions and densities |
| 08.03.2012 | O | Rafal Szabla (Wroclaw University of Technology) | Photostability of possible RNA precursors on early Earth |
| 02.02.2012 | O | Philipp Marquetand | The semiclassical SHARC method - laser interactions and spin-orbit coupling in molecular dynamics |
| 19.01.2012 | O | Christian Schroeder | Computational dielectric spectra of polarizable ionic liquids |
| 15.12.2011 | O | Martin Thomas | Application of RT-TDDFT to the Calculation of Raman Spectra |
| 30.11.2011 | O | Hasan Pasalic | Thermodynamic stability of hydrogen bonded systems |
| 17.11.2011 | O | Bernhard Sellner | GVB-PP wavefunctions using COLUMBUS - Advantages and limitations |
| 03.11.2011 | O | Felix Plasser (University of Vienna) | Ab-initio simulations of electronic defects - From the basics to photobiology and organic electronics |
| 05.07.2011 | O | Daniel Escudero | TD-DFT and RASPT2 Calculations to Model Spectroscopy and Photochemistry of a RU(II)-Bipyril Complex |
| 28.06.2011 | O | Martin Richter | on-the-fly-SHARC |
| 21.06.2011 | O | Hartmut Preuß | |
| 27.05.2011 | O | Daniel Kinzel | |
| 10.05.2011 | O | Dr. Julien Guthmuller | Assessment of TDDFT and CC2 methods for the calculation of resonance Raman intensities: Application to o-nitrophenol |
| 03.05.2011 | O | Leon Freitag | On Multireference Composite Methods and Rydberg States |
| 26.04.2011 | O | Sebastian Mai and Martin Thomas | CASSCF Study of the Dissociation of Fluoroethylenes |
| 05.04.2011 | O | Prof. Dr. Leticia González | organisational matters |
| 15.03.2011 | O | Monika Leibscher, Ph.D. (Freie Universität Berlin) | Symmetry and Quantum dynamics: How molecular symmetry affects laser induced alignment and radiation-less decay |
| 08.03.2011 | O | S. M. Minhaz Ud-DEAN | Influence of shaped dump laser pulses with third-order chirp on a simple model system |
| 01.03.2011 | O | Joachim Kübel | Quantum Simulation of Artificial Photosynthetic Antennas |
| 08.02.2011 | O | Dr. Philipp Marquetand | Systematic parameter scans and fitness landscapes in quantum control |
| 01.02.2011 | O | Daniel Kinzel | Electrophilic Aromatic Substitutions |
| 25.01.2011 | O | Veronica Leyva | A mechanistic insight of excited state intramolecular hydrogen transfer in ortho-Nitrobenzaldehyde |
| 18.01.2011 | O | Daniel Escudero | Open-shell transition metal computational chemistry |
| 11.01.2011 | O | Mariana Aßmann | Multidimensional Dynamics and Laser Control of a Model Molecular Rotor |
| 14.12.2010 | O | Stephan Kupfer | Light Harvesting with Ru-Imidazole Complexes and Thiazole Dyes: A theoretical Investigation of Charge-Transfer |
| 07.12.2010 | O | Prof. Dr. Rainer Heintzmann (IPC) | |
| 23.11.2010 | O | Dr. Julien Guthmuller | Investigation of absorption and resonance Raman spectra: Application to a Ru-Pd photocatalyst and to o-nitrophenol |
| 16.11.2010 | O | Guillermo Perez | Pseudo-Random Monte-Carlo conformer-search of light-triggered molecular motors: results and problems |
| 09.11.2010 | O | Caroline von Eiff | Sampling of potential energy surface of ortho-Nitrobenzaldehyde 1:2 water complexes using Monte Carlo simulations |
| 26.10.2010 | O | Leon Freitag | DFT Investigation of Photophysical Properties of Platinum(II) [4,6-dimethyl-1,3-di(1- mesityl-1H-1,2,3-triazol-4-yl)benzene] chloride |
| 20.10.2010 | O | Prof. Dr. Leticia González | organisational matters |
| 30.09.2010 | O | Martin Richter | Semiclassical molecular dynamics including spin-orbit coupling and field induced state hopping |
| 31.08.2010 | O | Dr. Pascal Krause (Temple University) | Laser-induced Many-Electrondynamics in Molecules by Means of Time-dependent Configuration Interaction Methods |
| 17.06.2010 | O | Martin Richter | |
| 15.06.2010 | O | Dr. Michael Schmitt (IPC) | Characterization of the initial photodynamics by means of resonance Raman spectroscopy |
| 08.06.2010 | O | Hartmut Preuß | Quantum chemical investigation of two photosensitisers for the production of 1O2 |
| 25.05.2010 | O | Mariana Assmann | Investigation of an asymmetric molecular rotor: Conformational studies and multidimensional excited state dynamics of 2-cyclopentylidene-tetrahydrofuran |
| 18.05.2010 | O | Dr. Philipp Marquetand | Quick and dirty guide to openMP |
| 11.05.2010 | O | Dr. Tamas Rozgonyi (Hungarian Academy of Sciences, Budapest) | Momentum-dependent dissociation of CH2BrI+ in the presence of spin-orbit coupling |
| 04.05.2010 | O | Dr. Julien Guthmuller | Investigation of the absorption and resonance Raman properties of a ruthenium-palladium photocatalyst |
| 27.04.2010 | O | Stephan Kupfer | PhotoMic - Photonic Micelle, new Strategies for artificial Photosynthesis |
| 20.04.2010 | O | Andre Santos | Spectroscopic properties rationalized by DFT and TD-DFT calculations of polyazaheterocyclic ruthenium(II) complexes |
| 13.04.2010 | O | Cristian Atencio | Excited states of alkyl peroxynitrates R-OONO2 (R= CH3, C2H5, C3H7) |
| 06.04.2010 | O | Prof. Dr. Leticia González | organisational matters |
| 16.03.2010 | O | Ricardo Matute | Computational Study on Phytochrome: Structure and Photoconversion Mechanism |
| 09.02.2010 | O | Daniel Kinzel | 4MCF - Torsion vs. Dissociation? Photochemistry and -dynamics on 4-methylcyclohexylidene-fluoromethane |
| 05.02.2010 | O | Shireen Alfallah (AlQuds, Palestine) | Quantum Dynamics of Photochemical Model Reactions via Conical Intersections |
| 02.02.2010 | O | Daniel Escudero | Photochemical studies on organometallic complexes |
| 26.01.2010 | O | Veronica Leyva | A comparative analysis of the UV absorption spectra of positional ortho- meta- and para- Nitrobenzaldehyde isomers |
| 19.01.2010 | O | Hartmut Preuss | An ab initio study on 1-methyl-naphthalene as a photosensitiser for the production of 1O2 |
| 12.01.2010 | O | Dr. Marta Łabuda | 2D simulation of the S3+ -H system in the low energy. Application to charge transfer |
| 16.12.2009 | O | Stephan Kupfer | Quantum Simulations for Light Induced cis/trans Moleculare Switches |
| 16.12.2009 | O | Xmas Party | |
| 08.12.2009 | O | Dr. Jesús González Vázquez | Electronic deactivation of keto- and enol-cytosine. An MQCD approach. |
| 01.12.2009 | O | Mariana Assmann | 2D and MCTDH wavepacket propagation of 2-Cyclopentylidene-tetrahydrofuran |
| 18.11.2009 | O | Dr. Marta Łabuda | Ultrafast quantum dynamics of the low energy charge transfer in the S3++H system. |
| 17.11.2009 | O | Dr. Philipp Marquetand | Control of molecular dynamics |
| 10.11.2009 | O | Prof. Dr. L. González | organisational matters |
| 03.11.2009 | O | Guillermo Peréz | Conformational Studies on light-driven molecular rotors. An ab initio study. |
| 27.10.2009 | O | Cristian Buendia | Thermochemistry Theoretical: Methods for Calculating Enthalpies of Formation |
| 20.10.2009 | O | Dr. Julien Guthmuller | Simulation of absorption and resonance Raman |
| 13.10.2009 | O | Prof. Dr. L. González | organisational matters |
| 23.07.2009 | O | Prof. Dr. Thomas Weinacht | Strong Field Control of Molecular Isomerization and Dissociation using Shaped Ultrafast Laser Pulses |
| 07.07.2009 | O | Stephan Kupfer | |
| 29.06.2009 | O | Daniel Escudero | |
| 16.06.2009 | O | Stefanie Gräfe | Attosecond Electron Localization Dynamics in Laser-Induced Electron Re-Collision |
| 26.05.2009 | O | Mariana Assmann | |
| 12.05.2009 | O | Ferran Feixas | |
| 28.04.2009 | O | Dr. M. Łabuda, H. Preuß, D. Kinzel, G. Peréz | CoCoChem |
| 30.03.2009 | O | Ferran Feixas | Mechanism of Excited State Intramolecular Hydrogen Transfer in O-Nitrobenzaldehyde by Ab Initio and Molecular Dynamics Calculations |
| 20.03.2009 | O | Hartmut Preuß | Theoretical investigation of haptotropic molecular switches controlled by strong laser pulses |
| 10.03.2009 | O | Dr. Tamas Rozgonyi (Hungarian Academy of Sciences, Budapest) | Exploring molecular dynamics behind pump-probe experiments on CH2I2, CH2BrI (CH2ClI, CH2Br2) |
| 19.02.2009 | O | Daniel Kinzel | Quantum chemical and dynamical calculations for photoisomerization and photodissociation in a fluoroethylene derivative |
| 19.02.2009 | O | Veronica Leyva | A mechanistic insight in the light-induced hydrogen transfer process of the ortho-Nitrobenzaldehyde |
| 17.02.2009 | O | Dr. Marta Łabuda | Non-adiabatic ultrafast dynamics of the S3+-H collision. A time-dependent picture of the electronic charge. |
| 10.02.2009 | O | Prof. Dr. L. González | organisational matters |
| 03.02.2009 | O | Daniel Kinzel | Photoisomerisation vs. Photodissocitation of a Chiral Olefin |
| 27.01.2009 | O | Dr. Marta Łabuda | Collision Induced Nonadiabatic Wave Packet Dynamics in S3+-H Systems |
| 13.01.2009 | O | Daniel Escudero | Photochemical Studies on Ru and Ir Polypyridyl Complexes |
| 16.12.2008 | O | Xmas Party | |
| 09.12.2008 | O | Dr. Gerrit Groenhof MPI for Biophysical Chemistry Göttingen | Shedding light on photochemical reactions: Computer simulation as a tool for time-resolved spectroscopy |
| 09.12.2008 | O | Ricardo Matute | Conformational Analysis of the Pr form of Pytochrome Bilins |
| 02.12.2008 | O | Dr. Ines Corral | Anthracene and benzene endoperoxides. Mission: unravelling their photochemistry. |
| 25.11.2008 | O | Dr. Henk Fidder (Freie Universität Berlin) | The photochemistry of Anthracene-9,10-endoperoxide |
| 25.11.2008 | O | Stephan Kupfer | Fluor-phenyl-antracene-9,10-endoperoxides |
| 18.11.2008 | O | Veronica Leyva | A computational insight in the hydrogen transfer mechanism of the ortho-Nitrobenzaldehyde |
| 06.11.2008 | O | Dr. Ignacio Sola (Universidad Complutense de Madrid) | From quantum dynamics to quantum control in few quantum steps: 3. Optimal Control knobs and gadgets |
| 05.11.2008 | O | Dr. Ignacio Sola (Universidad Complutense de Madrid) | From quantum dynamics to quantum control in few quantum steps: 2. All you want to know about two-state dynamics |
| 04.11.2008 | O | Dr. Ignacio Sola (Universidad Complutense de Madrid) | From quantum dynamics to quantum control in few quantum steps: 1. From Spectroscopy to control, all things wave packet |
| 28.10.2008 | O | Dr. Jesús González Vázquez | The “dynamical” searching for reduced hamiltonian in thymine |
| 18.07.2008 | O | Dr. Julien Guthmuller (Belgium) | Simulation of absorption and resonance Raman spectra including vibronic effects. |
| 15.07.2008 | O | Dr. Marta Łabuda | Non-adiabatic ultrafast dynamics of the S3++H collision. A time-dependent picture of the electronic charge. |
| 08.07.2008 | O | Veronica Leyva | A computational insight in the hydrogen transfer mechanism of the ortho-Nitrobenzaldehyde. |
| 08.07.2008 | O | Doreen Mollenhauer | Multiple photodissociation mechanisms of Anthracene-9,10-endoperoxide |
| 01.07.2008 | O | Ricardo Matute | Computational Study of the mechanism involved in the phytochrome process |
| 24.06.2008 | O | Dr. Sergei Vyboishchikov, Universitat de Girona, Spain | Theoretical studies of weak Si···H interactions |
| 06.06.2008 | O | Daniel Kinzel | A theoretical study of the thermal rearrangement of cis- and trans-pinane |
| 03.06.2008 | O | Dr. Frank von Horsten, Uni Kiel | Reduced dimensional quantum dynamics using a numerical kinetic energy operator |
| 27.05.2008 | O | Daniel Escudero | Photochemical studies on Ru polypyridyl complexes: Towards the profit of sun light. |
| 20.05.2008 | O | Prof. Alfred Fahr (FSU Jena) and Jaap van Harten | How to write a world-class paper? (HS 4, Physics, Helmholtzweg 5) |
| 13.05.2008 | O | Guillermo Perez-Hernandez | An ab initio approach to molecular rotors |
| 06.05.2008 | O | Guillermo Perez-Hernandez | Some insights into MOLCAS |
| 06.05.2008 | O | Veronica Leyva | MOLCAS Workshop, Lund 2008 |
| 29.04.2008 | O | Dr. Benjamin Dietzek (IPC, Jena) | Control of Isomerization of Pseudocyanine |
| 29.04.2008 | O | Dr. Ines Corral | Photoinduced singlet oxygen generation in endoperoxides and phthalocyanines. A mechanistic insight. |
| 25.04.2008 | O | Academic Weekend | |
| 22.04.2008 | O | Shireen Alfallah (AlQuds, Palestine) | Solvent effects on Conical Intersections (Photochemistry of Cyclopentadienyl 1,4-dihydropyridine (CPDHP)) |
| 15.04.2008 | O | Prof. Dr. Leticia González | organisational matters |
| 04.02.2008 | O | Dr. Jesus González Vázquez | Photodissociation of difluoroethylenes. A story of conical intersections and its control |
| 28.01.2008 | O | Veronica Leyva | An attempt to understand the reactivity of ortho-Nitrobenzaldehyde |
| 21.01.2008 | O | Doreen Mollenhauer | Investigation of the Singlet Oxygen Generation in the photosensitizer Anthracene-9,10,Endoperoxide |
| 14.01.2008 | O | Dr. Beate Bussemer | Electronic properties of neutral and charged dyes in the channels of Zeolite L |
| 17.12.2007 | O | been dropped | |
| 10.12.2007 | O | Masmoor Bangesh (AG Plass) | Vanadium Haloperoxidases, Structure and Mechanism |
| 03.12.2007 | O | Guillermo Pérez Hernández | The spectral method time-dependent quantum dynamics of FHF-, potential energy surface, vibrational eigenfunctions and infra-red spectrum |
| 26.11.2007 | O | Dr. Marta Łabuda | Charge transfer process in ion/biomolecule collisions. Wave packet dynamics simulations. C2+-Uracil as a case study. |
| 12.11.2007 | O | Organizational stuff | |
| 05.11.2007 | O | Daniel Escudero | Anion-Pi interactions |
| 29.10.2007 | O | Diniz Sena | Climbing the potential ladder towards dissociation |
| 22.10.2007 | O | Dr. Werner Fudickar, Universität Potsdam | Uncommon Applications of Singlet Oxygen Chemistry Lithography and Molecular Switches |