27.06.2024SciSeFu-li SunCO2RR Simulation on MOCHAs
27.06.2024SciSeLaurens van DamComputational Insights into PXX-based Photocatalysis
27.06.2024JCMeritxell Malagarriga PérezTheory of Adaptive Optimization for Umbrella Sampling
27.06.2024SciSePatrick LechnerMOFs - Metal Organic Frameworks
13.06.2024SciSeTomislav PitešaFurther developments of ECI method and SHARC-ECI interface
13.06.2024SciSeFeven Alemu KorsayeCoherent Switching with Decay of Mixing (CSDM): Non-adiabatic dynamics including overcoherence correction
13.06.2024JCSascha MausenbergerPySurf: A Framework for Database Accelerated Direct Dynamics
10.06.2024FaSeSebastian FalkMechanistic insights into RNA-mediated gene silencing
23.05.2024SciSeLorenz GrünewaldiStOMPS goes SHARC: Implementation of Second-Order Light-Matter Interaction
23.05.2024SciSeRahul Kumar Jingar{A}Counting {for} Errors
23.05.2024JCSeverin PoloniusA Perspective on Sustainable Computational Chemistry Software Development and Integration
21.05.2024FaSeA. Heather EliassenMetabolomics and chronic disease: etiologic investigations through molecular epidemiology
16.05.2024SciSeHans Georg GallmetzerCombining OM2 and SHARC, The Struggle Continues
16.05.2024SciSeEduarda Sangiogo GilMixed quantum-classical dynamics with a hybrid quantum-classical algorithm
16.05.2024JCJulia HaberhauerInvestigation of a PLATICT
06.05.2024FaSeEugenio CoronadoFunctional molecules in two-dimensional materials
02.05.2024SciSeMeritxell Malagarriga PérezDNA and a ruthenium photosensitizer. The story of how they got together.
02.05.2024SciSeSascha MausenbergerA peek at the next-generation SHARC interfaces
02.05.2024JCBianca Laura HansenHow to investigate solvent cage dynamics around photo-activated molecules?
25.04.2024SciSeMaximilian Xaver TiefenbacherFieldSchNarc: training and testing
25.04.2024SciSeBrigitta BachmairA Computational Carol in Prose, Being a Ghost-Story of Rare Excited-State Reactions
25.04.2024JCMarziogiuseppe Gentile Radiation Chemistry in Chemically Amplified Resists
18.04.2024SciSeSeverin PoloniusResolving Femtosecond Solvent Reorganization Dynamics in an Iron Complex by Nonadiabatic Dynamics Simulations - Now in 3D
18.04.2024SciSeRicardo MeyrellesI is poor. I needs to work overtime
18.04.2024JCDilara FarkhutdinovaSpin-State Energetics of Fe(III) and Ru(III) Aqua Complexes: Accurate ab Initio Calculations and Evidence for Huge Solvation Effects
04.04.2024SciSeBoris MaryasinStereodivergent Synthesis via Sulfonium Rearrangement: Insights Under the Computational Magnifying Glass
04.04.2024SciSeDóra VörösDANS glass ad(b)sorption Easter Eggs you might have missed…
04.04.2024JCHans Georg GallmetzerExploring the frontiers of condensed-phase chemistry with a general reactive machine learning potential
21.03.2024SciSeRichard JacobiUmbrella sampling of a three-way DNA junction
21.03.2024SciSeMarziogiuseppe Gentile Which is the predominant binding mode of Palmatine to DNA?
21.03.2024JCMaximilian Xaver TiefenbacherA neural network potential with rigorous treatment of long-range dispersion
14.03.2024SciSeŠtěpán SršeňFantastic Molecular Representations and Where to Find Them
14.03.2024SciSeGaurab GangulyUnveiling the Photochemistry of (Fulvalene)M2(CO)4 (M=Ru,Fe) Complexes for Molecular Solar Thermal Applications
14.03.2024JCFeven Alemu KorsayeFollowing the density evolution using real time density functional theory and density based indexes: Application to model push–pull molecules
07.03.2024SciSeSimon TippnerFrom a thread to a membrane: Lessons learned from soft-matter environments
07.03.2024SciSeDilara FarkhutdinovaExcited State Dynamics of an open-shell Fe(III) spin-crossover Compound
07.03.2024JCEduarda Sangiogo GilFrenkel exciton photodynamics of self-assembled monolayers of azobiphenyls
25.01.2024JCJohannes DietschreitProper Treatment of Entropy/Energy Profiles and Differentiable Simulations for Rare Events
25.01.2024SciSeGeorg GallmetzerCombining OM2 and SHARC
25.01.2024SciSeUmberto RossoniExploring the Pathways of Non-Radiative Ground State Recovery in Iridium Complexes via Metal-Centered Excited States
25.01.2024SciSePatrick LechnerHide and seek of a low-lying triplet in a photoreactive Ru(II) polypyridine complex
15.01.2024FaSeManuela SchmidtUnderstanding the Complexity of Pain – from proteins to networks
11.01.2024JCDavid AbbasiControlling Matter at Atomic Scale
11.01.2024SciSeMeritxell Malagarriga PérezWill it go? Will it stay? Unravelling the binding modes between a Ru photosensitizer and DNA
11.01.2024SciSeMarzio GentileInvestigating Palmatine's DNA Environmentally-Driven Singlet Oxygen Production
14.12.2023JCLorenz GrünewaldThe quest of attosecond pulse generation
14.12.2023SciSeRahul JingarSelected Spin-orbit CI: The last chapter?
14.12.2023SciSeGaurab GangulyMolecular Solar-Thermal Fuels: Rechargeable Heat Batteries
14.12.2023SciSeSascha MausenbergerUnveiling SHARC 4.0: A dive into modular interfaces
11.12.2023FaSeGerald J. MeyerThe Quest for Sustainable and Renewable Energy
07.12.2023JCNicolai HøyerTime-dependent adaptive density guided approach for (non-)adiabatic potential energy surface construction
07.12.2023SciSeSeverin PoloniusThe Power of LVC/MM: Resolving interactions between excited electronic states and solvation shells in nonadiabatic dynamics
07.12.2023SciSeTomislav PitešaECI and ECI-CT methods
30.11.2023JCRahul JingarAn atom-in-molecule adaptive polarized valence single-ζ atomic orbital basis for electronic structure calculations
30.11.2023SciSeDóra VörösFrom Vision to Sketch: DAN(S)CE in the Light
30.11.2023SciSeBrigitta BachmairDéjá ammonia - the return to the beginning of the NAFFS quest
16.11.2023JCMarkus OppelYour driving license for file systems
16.11.2023SciSeSebastian MaiYour driving license for parallel computing
09.11.2023JCOlga BokarevaRange-separated density functionals tuned for photoexcited transition metal complexes
09.11.2023SciSeSimon TippnerPrison break attempt: Jahn-Teller effects in polyoxometalates
09.11.2023SciSeRichard JacobiDinos and DNA
09.11.2023SciSeDilara FarkhutdinovaSome Stories About Transition Metal Complexes
19.10.2023JCDóra VörösEnergy Component Analysis for Electronically Excited States of Molecules: Why the Lowest Excited State Is Not Always the HOMO/LUMO Transition
19.10.2023SciSeLorenz GrünewaldTowards More Realistic Simulations of Magnetic Field Enhancement and Electric Field Suppression
19.10.2023SciSeJan BrossetteZirconium-catalysed direct substitution of alcohols: a theoretical study
19.10.2023SciSeŠtěpán Sršeň ML diabatization, or how to get in shape with unitary transformation (if you are a manifold of electronic states)
16.10.2023FaSeStephen L. Buchwald (MIT)Palladium-Catalyzed Carbon-Heteroatom Bond-Forming Reactions for the Functionalization of Molecules Big and Small
12.10.2023SciSeMax TiefenbacherNeural network potentials for arylazopyroles
12.10.2023JCBrigitta BachmairEnergy-conserving molecular dynamics is not energy conserving
12.10.2023SciSeRicardo MeyrellesMechanistic Studies on the Formation of Protonated Cyclopropoponononanes
12.10.2023SciSeBoris MaryasinUnraveling the Mystery of CF3-Alcohol Chemistry: A Computational Investigation
05.10.2023JCMarkus OppelOrganization
05.10.2023SciSeSebastian MaiOrganization
22.06.2023JCTomislav PitesaAn assessment of different electronic structure approaches
for modeling time-resolved x-ray absorption spectroscopy
22.06.2023SciSeSimon TippnerMiniature maze: Exploring the Intricacies of Block Copolymer Membranes ?
22.06.2023SciSeOlaia AntónQM/MM dynamics of a photoswitchable inhibitor of the human serotonin transporter
15.06.2023JCDilara FarkhutdinovaModeling and Characterization of Exciplexes in Photoredox CO2 Reduction: Insights from Quantum Chemistry and Fluorescence Spectroscopy
15.06.2023SciSeNadja SingerInversion or rotation? Singlet or triplet? - The complicated arylazopyrazole saga
15.06.2023SciSeDóra VörösGrand Finale: Tiny DANSers Unleashed on a Glass Stage
12.06.2023FaSeProf. Dr. Donald Hilvert
ETH Zürich, Schweiz
Evolving virus-like assemblies in the lab
11.06.2023ONadja Katharina Singer and Dóra VörösOnce Upon a Theory: Unraveling the Magic of Scientific Storytelling
10.06.2023OSascha Mausenberger and Sebastian MaiChatGPT and Friends - What are large language models, how can we use them, and should we even use them?
09.06.2023OMarkus OppelBees and Sodas
09.06.2023OTomislav PitešaExciton Models
09.06.2023OŠtěpán SršeňAlice in Blunderland: How not to get lost in Machine Learning
09.06.2023OBoris MaryasinML for organic chemistry
09.06.2023OJuan Toledo (Medical University of Graz)Where is my protein?
08.06.2023OBrigitta BachmairTrajectory-based rare event sampling
08.06.2023OPatrick ZobelFCIQMCLVCMAYBE
08.06.2023ORichard JacobiChemFig
08.06.2023OPedro Sánchez-Murcia (Medical University of Graz)Graz to meet you
06.06.2023FaSeProfessor Dr. Thomas Böttcher
Fakultät für Chemie, Universität Wien
Small molecules in a microbial theatre
01.06.2023JCRichard JacobiAnti-Kasha Fluorescence in Molecular Entities: Central Role of Electron–Vibrational Coupling
01.06.2023SciSeBrigitta BachmairThe tale of acetaldehyde photodissociation via the Norrish type I reaction
25.05.2023JCSimon TippnerA Nitrogen Out-of-Plane (NOOP) Mechanism for Imine-Based Light- Driven Molecular Motors
25.05.2023SciSeDilara FarkhutdinovaAnother story about transition metal complex
25.05.2023SciSeSeverin PoloniusNonadiabatic solvent dynamics of thioformaldehyde in water using linear vibronic coupling models with electrostatic embedding
22.05.2023FaSeAssoc.Prof. Dr. Alessio Terenzi
University of Palermo, Italy
Multimeric DNA G-quadruplex structures: a promising target for anticancer drugs
11.05.2023SciSeMichael SahreAtomic Energies – Numerics and Structure-Energy relationships
11.05.2023SciSeTomislav PitesaExcitonic Configuration Interaction
11.05.2023SciSeLorenz GrünewaldIsolating and Increasing Magnetic Fields of Azimuthally Polarized Laser Beams
09.05.2023SciSeSebastian Fernández Alberti (Universidad Nacional de Quilmes/ Argentina)

Tue 10 am

Ultrafast vibronic coherences and funnels in organic chromophores
08.05.2023FaSeUniv.-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
04.05.2023JCNadja SingerThe Role of Narrative in Communicating Science
04.05.2023JCSascha MausenbergerLanguage Models are Few-Shot Learners
04.05.2023SciSeRahul JingarEu3+ ion treated with selective spin-orbit quasi-degenerate perturbation theory
27.04.2023JCDavid HernandezLow-cost machine learning prediction of excited state properties of iridium-centered phosphors
27.04.2023SciSeDavid HernandezStructure/Property relationships for derivatives of the [Ru(bpy)3]2+) metal complex
27.04.2023SciSePatrick ZobelTemperature and Nuclear Motion
23.03.2023JCRicardo MeyrellesHalogenation of the 3-position of pyridines through Zincke imine intermediates
23.03.2023SciSeSascha MausenbergerSPaiNN and how to get rid of the phase
23.03.2023SciSeMax TiefenbacherHow to train you FieldSchNarc
16.03.2023JCMeritxell Malagarriga

in presence

16.03.2023SciSeStepan Srsen

in presence

Kernel methods in quantum chemistry:
zero to hero, hero to zero, zero to hero
16.03.2023SciSeRicardo Meyrelles

in presence

Biomemetic cationic cyclopropanation
09.03.2023JCBoris MaryasinMachine Learning May Sometimes Simply Capture Literature Popularity Trends:
A Case Study of Heterocyclic Suzuki–Miyaura Coupling
09.03.2023SciSeRichard Jacobi Impossible FRET
09.03.2023SciSePhilipp FischerAn air water interface of BOPHY-BA and their orientation in Langmuir-Blodgett films
02.03.2023SciSeLeticia GonzálezOrganization
02.03.2023JCMarkus OppelOrganization
26.01.2023SciSeNadjaAlready Died Thrice But Maybe Finally Solved - Reviving Arylazopyrazoles (Again Again)
26.01.2023SciSeDilaraShort Stories of Transition Metal Complexes
26.01.2023SciSeGiovanni Li Manni (Stuttgart)Compression of Spin-Adapted Wave Functions to Understand Magnetic Interactions in Polynuclear Transition Metal Clusters
16.01.2023FaSeGeorg SteinhauserUnderstanding an undeclared nuclear accident: the 2017 release of radioactive ruthenium
12.01.2023SciSeSimonPOMbrane: Embedding of catalytic building blocks into soft matter environments
12.01.2023JCBrigittaMachine learning the Hohenberg-Kohn map for molecular excited states
12.01.2023SciSeDavidKinetics of the water oxidation mechanism catalyzed by a 7-coordinated ruthenium complex
12.01.2023JCMadlenMachine Learning-Assisted Discovery of Hidden States in Expanded Free Energy Space
15.12.2022SciSeMadlenNAFFS finds the pathways of rare reactions
15.12.2022SciSeBrigittaNAFFS finds the pathways of rare reactions
15.12.2022SciSeMaxThe journey of FieldSchNarc
12.12.2022FaSeKatrien KeuneOperation Night Watch: large-scale and integrated research project of Rembrandt’s Masterpiece The Night Watch.
24.11.2022SciSeSeverinThio-LVC goes for a swim – highly-efficient non-adiabatic dynamics in solution
24.11.2022SciSeRichardLipid bilayer membrane assembly simulations - bridging the gap between experiment and theory
24.11.2022JCMaxThermal half-lives of azobenzene derivatives: virtual screening based on intersystem crossing using a machine learning potential
24.11.2022JCMichaelElectronic excitations through the prism of mean-field decomposition techniques
17.11.2022SciSeLorenzAmplifying the Magnetic Field of Azimuthally Polarized Beams
17.11.2022SciSeRahulSpin Orbit coupling and the Effects of crystal fields on Eu3+ spectra
17.11.2022JCDoraFast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods
17.11.2022JCSeverinFast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods
14.11.2022FaSeChristopher SerpellGoing beyond nature in the supramolecular chemistry of nucleic acids
10.11.2022SciSeRicardoBeyond Wittig, a “Biomimetic” Approach
10.11.2022SciSeDoraThe third act: How to stand up and DANS again on the glass
10.11.2022JCLorenzExperimental quantum teleportation
09.11.2022SciSeRigoberto Hernandez (Johns Hopkins University)

Wed 9:30 am

Spiral feedback between computation and experiment at the nano-bio interface
09.11.2022SciSeRigoberto Hernandez (Johns Hopkins University)

Diversity Lecture - , Lecture Hall 5, UZA 2, Josef Holaubek-Platz 2, 1090 Vienna - 5 pm

Advancing Chemistry Through Diversity
27.10.2022FaSeBenjamin ListUniversal Organocatalysts for a Better World
21.10.2022SciSeRiccardo Spezia

Fri 3 pm

Multiple trajectory based reactive simulations: qualitative and quantitative theoretical mass spectrometry
20.10.2022SciSeSergei Tretiak (Los Alamos)In the quest for excited states, from machine learning to non-adiabatic dynamics
20.10.2022SciSeGuillaume StirnemannToward a molecular picture of some key phenomena involved in the emergence of life: from abiotic chemistry to enzyme thermal adaptation
13.10.2022SciSeMichael SahreAtomic energy partitioning for exploration of chemical space
13.10.2022SciSeRaffaele Santagati (Boehringer-Ingelheim)Molecular forces on Quantum computers
06.10.2022SciSeMarkus OppelOrganization
06.10.2022SciSeMarkus OppelFile Systems
06.10.2022JCStepan SrsenData Science Approach to Electronic Spectroscopy
30.06.2022JCMarkus OppelQuantum Computing in the Industry

shifted to winter term 2022/23...

30.06.2022SciSeLorenz GrünewaldParticle-In-Cell Simulations for Optical Magnetic Field Spectroscopy
30.06.2022SciSeRahul Kumar Jinger Accurate calculation of energy levels of Eu3+ using multireference methods and spin-orbit coupling
23.06.2022JCMadlen ReinerContour Forward Flux Sampling
23.06.2022ProgRichard JacobiFRET + environment
23.06.2022ProgDavid HernandezHunting the elusive 3MC states of Ru(bpy)3 derivatives and an introduction to POMbranes
13.06.2022FaSeSteven Verhelst (KU Leuven)Synthesis and application of activity-based probes for proteases
09.06.2022JCDora VörösNonadiabatic Molecular Dynamics by Multiconfiguration Pair-Density Functional Theory
09.06.2022ProgJulia FranzThe Adventures of Diazocine - The Story of a Photoswitcher in Solution
09.06.2022SciSeRicardo MeyrellesStranded in the mechanism Se
09.06.2022ProgLudwig SchwiedrzikArtisanal Sampling of Handcrafted Conformer Ensembles
19.05.2022JCRicardo MeyrellesBest Practice DFT Protocols for Basic Molecular Computational Chemistry
19.05.2022SciSeSeverin PoloniusSummer is here - Swimming Lessons for Thioformaldehyde in the TIP3Pool
19.05.2022ProgFereshteh HabibiDehydrogenative Coupling of N-Heterocyclic Compounds via Hydrogen Borrowing Strategy Using a Manganese PN3 Pincer Catalyst
09.05.2022FaSeSabine Becker (TU Kaiserslautern)Multifaceted Bioinorganic Chemistry - From small molecule activation to zinc imaging in live cells
05.05.2022ProgBrigitta BachmairWill Norrish reaction, Analytical models, and Fieldschnarc Finally make Sense?
05.05.2022SciSeMadlen ReinerWill Norrish reaction, Analytical models, and Fieldschnarc Finally make Sense?
05.05.2022ProgMax TiefenbacherWill Norrish reaction, Analytical models, and Fieldschnarc Finally make Sense?
04.04.2022FaSeMarkus MitterhauserOf Mice and Men - Applied Diagnostics
31.03.2022SciSeDora VörösWhen DAN(S)CERS fail on the Glass
31.03.2022JCMichael SahreThe Chemical Bond: When Atom Size Instead of Electronegativity Difference Determines Trend in Bond Strength
31.03.2022ProgLaurin PollesböckThe diastereomeric mystery of 1,4-Dicarbonyl synthesis
24.03.2022SciSePatrick ZobelMistakes were made (but not by me?)
24.03.2022JCMax TiefenbacherPushing the frontiers of density functionals by solving the fractional electron problem
24.03.2022ProgBoris MaryasinSigmatropic Rearrangements Are Our Inexhaustible Source of Magic
24.03.2022ProgPhilipp Marquetand
17.03.2022JCDavid HernandezTo Err is Human; To Reproduce Takes Time
17.03.2022SciSeMichael GasteggerMachine Learning for Molecular Spectra and Solvent Effects
10.03.2022ProgSebastian MaiHow to follow the ultrafast dynamics of [Fe(CN)4 (bipy)] 2-- with X-ray scattering and how to simulate that
10.03.2022JCRichard JacobiThe Weighted Ensemble Simulation Toolkit with Parallelization and Analysis
10.03.2022SciSeMichael SahreExploring chemical space with alchemy
18.01.2022JCLorenz GrünewaldUltraviolet studies on the nitrate anion
18.01.2022ProgRichard JacobiFurther Refinement Ensures Targeted Quality: Merging Multiple Methods
18.01.2022SciSeLudwig SchwiedrzikThe Missing Link: Regeneration in a Biomimetic Redox Catalyst
17.01.2022FaSeProf. Dr. Shana SturlaChemical Toxicology of Human Gut Microbiota
11.01.2022JCMarkus OppelNeuromorphic computing
11.01.2022ProgPhilipp MarquetandDeepErwin - A neural network approach to Quantum Monte Carlo
11.01.2022SciSeSeverin PoloniusLVC/MM: electrostatic embedding of the linear vibronic coupling model
14.12.2021JCDora VörösHow Do Feynman Diagrams Work?
14.12.2021ProgSebastian MaiJahn-Teller Effects and Spectroscopy of Manganese-Oxo Cubane Water Oxidation Catalysts
14.12.2021SciSeNadja SingerAlready died twice but not dead yet - Reviving arylazopyrazoles (again)
13.12.2021FaSeDr. Andreas WagnermRNA - Vaccines on the fast track - How Polymun contributed to tackle the pandemic
07.12.2021SciSeMadlen ReinerNAFFS: From analytical models to real-world problems (I)
07.12.2021ProgBrigitta BachmairNAFFS: From analytical models to real-world problems (II)
07.12.2021JCMax TiefenbacherNAFFS: From analytical models to real-world problems (III)
23.11.2021JCDavid HernandezSpin-Forbidden Reactions: Adiabatic Transition States Using Spin-Orbit Coupled Density Functional Theory
23.11.2021ProgBoris MaryasinClaisen Rearrangement Always Brings Surprises
23.11.2021SciSeDora VörösDAN(S)CE on the Glass with VASP
16.11.2021JCSebastian MaiPragmatic Approach to Photodynamics: Mixed Landau-Zener Surface Hopping with Intersystem Crossing
16.11.2021ProgPatrick Zobelcancelled
16.11.2021SciSeJan Meisner (HHU)Chemical reaction discovery with accelerated molecular dynamics
09.11.2021JCBrigitta BachmairQuantum theory cannot consistently describe the use of itself
09.11.2021SciSeRicardo MeyrellesTwo Waves of MBH Reaction and the Sulfur Sword of Friendship
09.11.2021ProgJulia FranzTo dissociate or not to dissociate? That is the question - of a disulfide bond
08.11.2021FaSeProf. Dr. Alexanders Barnes, ETH ZurichNMR and Dynamic Nuclear Polarization Technology for In-Cell Structural Biology
19.10.2021JCRichard JacobiMimicking Photosystem I with a Transmembrane Light Harvester and Energy Transfer-Induced Photoreduction in Phospholipid Bilayers
19.10.2021SciSeAlexey Cherevan (TU Wien)Towards a rational combination of heterogeneous and homogeneous photocatalysis
19.10.2021ProgDavid HernandezSailing through the thermally activated triplet MC states of Ruthenium photosensitizers
12.10.2021JCMarkus OppelWhy you should backup your data
11.10.2021FaSeAss.-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
05.10.2021SciSeLeticia GonzálezOrganization
29.06.2021SciSeSeverin PoloniusSharc and excitonic models
29.06.2021SciSeJin WenLight-Driven Molecular Motor: Multi-scale Simulations
29.06.2021SciSeAnna WernbacherA TADF Emitter for OLEDs
22.06.2021SciSeMoritz HeindlHow EU politics resemble the influence of a laser on the excited state dynamics of a ruthenium complex
22.06.2021JCRicardo MeyrellesThe Peril of Politicizing Science
15.06.2021JCPhilipp MarquetandA Comprehensive Discovery Platform for Organophosphorus Ligands for Catalysis
15.06.2021SciSeBrigitta Bachmair + Madlen ReinerNon-adiabatic forward flux sampling using the surface hopping algorithm
14.06.2021FaSeProf. Dr. Craig Butts16:00 Uhr Online via Zoom: 3D Chemical Structure Elucidation - A journey in NMR, computation and a little (machine?) learning
08.06.2021SciSeJulia FranzGetting to know the good and the bad of a novel dithio rhenium complex
08.06.2021SciSeMax TiefenbacherNeural network acceleration techniques applied to SchNet
08.06.2021JCDora VörösBragg Diffraction of Large Organic Molecules
01.06.2021JCMarkus Oppel Variational Quantum Chemistry Programs in JaqalPaq
01.06.2021SciSeNadja SingerImaging the GABA_A receptor: The end of the taco tale?
01.06.2021SciSeRichard JacobiFRETting about PDI and Ruthenium complexes
31.05.2021FaSeProf. Florian Krammer, PhD16:00 Online via Zoom: Antibody responses to SARS-CoV-2 infection and vaccination
18.05.2021SciSeDora VörösExcited states cartography of nitro compounds
18.05.2021JCLudwig SchwiedrzikThe non-adiabatic nanoreactor: towards the automated discovery of photochemistry
18.05.2021SciSeEmilio LoriniQM/MM in excited state dynamic. Is it Waterproof?
10.05.2021FaSeProf. Sijbren Otto, PhD16:00 online via Zoom: The Synthesis of Life; a Grand Challenge in Systems Chemistry
04.05.2021SciSeDavid Hernández-CastilloTheory to the aid: computing temperature dependent emission life-times of Ruthenium photosensitizers
04.05.2021SciSeRobert StrothmannTheoretical investigations on peptides containing photocleavable tags in the gas phase
04.05.2021JCMax TiefenbacherAb initio solution of the many-electron Schrödinger equation with deep neural networks
27.04.2021SciSeLudwig SchwiedrzikPeroXomutations 3: A rigid polyoxometalate learns to flex
27.04.2021SciSeLeon FreitagRuntime optimisation of DMRG calculations taken to the extreme
27.04.2021JCMoritz HeindlVelocity Adjustment in Surface Hopping: Ethylene as a Case Study of the Maximum Error Caused by Direction Choice
20.04.2021JCJulia FranzNonequilibrium Dynamics of Proton-Coupled Electron Transfer in Proton Wires: Concerted but Asynchronous Mechanisms
20.04.2021SciSeBoris MaryasinComputational Taming of Stubborn Molecular Systems
20.04.2021SciSePhilipp MarquetandCombining three experiments with the same set of calculations: UED, TRPES, TRPIS, and SHARC simulations of CH2I2
12.04.2021FaSeAss.-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"
31.03.2021FaSeProf. Tom Maimone16:15 Online via Zoom: Synthetic Studies Toward Complex Natural Products
23.03.2021JCDavid Hernández-CastilloHow Dihalogens Catalyze Michael Addition Reactions
23.03.2021SciSeSebastian MaiComputing redox potentials for polyoxometalate clusters using Marcus theory and molecular dynamics
23.03.2021SciSeMarkus OppelPythons, Anacondas and Bees
16.03.2021SciSeAnna BäckShort Update on the (Selective) CO/NO-Photodissociation Challenge
16.03.2021JCRichard JacobiDetermining a fluorophore's transition dipole moment from fluorescence lifetime measurements in solvents of varying refractive index
16.03.2021SciSeRicardo MeyrellesHydride Shifts, Proton Transfers and some Selenium on the side
09.03.2021SciSePatrick ZobelIt's Getting Hot (The Remix)
09.03.2021JCBrigitta BachmairReal-time time-dependent nuclear-electronic orbital approach: Dynamics beyond the Born-Oppenheimer approximation
09.03.2021SciSeDavide AvaglianoLast Steps Towards the Spiro-Adult: ligand effects in G4 UV absorption
08.03.2021FaSeUniv.-Prof. Dr. Thomas Böttcher and Univ.-Prof. Davide Bonifazi16:00 Online via Zoom: "A chemical tool kit for the discovery of customized enzyme inhibitors" and "Doping polycyclic aromatic hydrocarbons: from design to function"
02.03.2021SciSeLeticia GonzálezOrganization
03.02.2021FaSeProf. Daniele Leonori16:15 Online via Zoom: Photoinduced Assembly of C-N Bonds
28.01.2021JCBoris MaryasinMachine learning meets mechanistic modelling for accurate prediction of experimental activation energies
28.01.2021FaSeDavide Avagliano14:30 Online via Microsoft Teams SHARC/COBRAMM approach for nonadiabatic dynamics: methodology, key steps and applications
26.01.2021SciSeM. Beyer (Innsbruck)The many faces of the hydrated electron
26.01.2021SciSeDavid Hernández-Castillo/Ludwig SchwiedrzikTowards more efficient water oxidation catalysis : Ruthenium / POM catalysts
21.01.2021JCBrigitta BachmairNuclear quantum effects enter the mainstream
19.01.2021SciSeJin WenMolecular Motors
19.01.2021SciSeAnna Karina BäckSelective CO/NO-photodissociation mechanisms of mixed-ligand molybdenum complexes
18.01.2021FaSeDr. Oldamur HollóczkiOn the environmental effects of nanoplastics
14.01.2021JCMax TiefenbacherImproved protein structure prediction using potentials from deep learning
12.01.2021SciSeMadlen Reiner/Brigitta BachmairNon-adiabatic transition path sampling using the surface hopping algorithm: A novel approach to accelerate the discovery of photoreactions
12.01.2021SciSeJulia FranzInvestigation of the absorption spectra of two redox active dithio Re-complexes
12.01.2021FaSeDr. Maren PodewitzReaction Mechanisms and Reactivity of Complex Systems Uncovered by Computational Chemistry
07.01.2021JCMarkus OppelQuantum Algorithms for Quantum Chemistry and Quantum Materials Science
17.12.2020JCMadlen ReinerStudying rare nonadiabatic dynamics with transition path sampling quantum jump trajectories
15.12.2020SciSeLeon FreitagDifferent or same? Dissociation mechanism in Pt(IV) cis and trans azido complexes
15.12.2020SciSeRobert StrothmannGeneral mechanism of photocleavable tags described with quantum chemistry
15.12.2020SciSeNadja SingerThe secret life of novel fluorophores
14.12.2020FaSeUniv.-Prof. Dr. Fabian PfrengleChemical Synthesis of Plant Glycans and Their Applications in Cell Wall Biology
10.12.2020JCNadja SingerUn-gating and allosteric modulation of a pentameric ligand-gated ion channel captured by molecular dynamics
01.12.2020SciSeMoritz HeindlThe long wait for a good set of surface hopping parameters in the presence of laser fields
01.12.2020SciSeLaurin PollesböckAminolactonisation of exocyclic olefins: A mechanistic study
24.11.2020SciSeAnna WernbacherCharacterizing a Ruthenium Catalyst with a Functionalized Ligand
19.11.2020JCRicardo MeyrellesChemVox: Voice-Controlled Quantum Chemistry
17.11.2020SciSePatrick ZobelEXTRASHARC LVC Dynamics
12.11.2020JCLeon FreitagDiabatization by Machine Intelligence
10.11.2020SciSeDavide AvaglianoQueere Tiere: celebration of a love story
10.11.2020SciSeDóra VörösThe Excited State Intramolecular Hydrogen Transfer Mechanism of ortho-Nitrobenzaldehyde
09.11.2020FaSeAss. Prof. Dr. Robert AhrendsFrom Lipid Analytics to Lipid Function
09.11.2020FaSeAssoc. Prof. Dr. Dennis KurzbachRecent Developments in NMR Methodology for Applications in Biology and Chemistry
05.11.2020JCPhilipp MarquetandPredicting oxidation ..
03.11.2020SciSeMarkus OppelCluster and Slurm
27.10.2020SciSeSebastian MaiParallel computing exercise
22.10.2020JCLudwig SchwiedrzikAutomatic Discovery of Chemical Reactions Using Imposed Activation
20.10.2020SciSeSebastian MaiParallel computational chemistry and how to plan simulation projects
15.10.2020JCMoritz HeindlNew Energy-Based Decoherence Correction Approaches for Trajectory Surface Hopping
13.10.2020SciSeVSC Team9:00 - 13:00 VSC Online Seminar
12.10.2020FaSeDr. Gilles Gasser16:00 Online via Moodle Collaborate Metal Complexes as Diagonstics and Therapeutics
08.10.2020JCElena CastellaniSite-Specific Photo-oxidation of the Isolated Adenosine-5'-triphosphate Dianion Determined by Photoelectron Imaging
06.10.2020SciSeLeticia GonzálezOrganization
01.10.2020JCLeticia GonzálezOrganization
29.06.2020JCBoris MaryasinHow to Conceptualize Catalytic Cycles? The Energetic Span Model
24.06.2020SciSeJulia WestermayrFrom Virtual Properties to Diabats with SchNarc
24.06.2020SciSeDanial GalehdariApplications of green chemistry in nanotechnology and Nanoparticles synthesis
22.06.2020JCPedro Sánchez-MurciaExploration and Evaluation of Machine Learning-Based Models for Predicting Enzymatic Reactions
17.06.2020SciSeNadja SingerFluorescence turn-on effect of a fluorescein-gabazine conjugate probe upon binding to the GABA-A receptor
15.06.2020JCMoritz HeindlCan we use on-the-fly quantum simulations to connect molecular structure and sunscreen action?
10.06.2020SciSeJin WenSolvation Effect on a Light-Driven Molecular Motor by Nonadiabatic Dynamics Simulations
08.06.2020JCDavide AvaglianoTracking the Ultraviolet Photochemistry of Thiophenone During and Beyond the Initial Ultrafast Ring Opening
03.06.2020SciSeDóra VörösDiving into the excited-state mechanism of ortho-Nitrobenzaldehyde
03.06.2020SciSeRichard JacobiInvestigation of Aromaticity using Nuclear Independent Chemical Shifts (NICS)
27.05.2020SciSeMoritz HeindlA tale of Electrons and Ruthenium
25.05.2020JCNadja SingerThe mechanism of a high-affinity allosteric inhibitor of the serotonin transporter
20.05.2020SciSeLudwig SchwiedrzikPeroXomutations 2: Mechanisms United
18.05.2020JCDavid Hernández-CastilloQuality Threshold Clustering of Molecular Dynamics: A Word of Caution
13.05.2020SciSeDavid Hernández-CastilloRuthenium catalysts for water oxidation: tracking down the origins of their relative performance
13.05.2020SciSeAnna WernbacherRuthenium Water Oxidation Catalysts: Influence of the pH on the Spectroscopic Properties
11.05.2020JCPhilipp MarquetandSimulation of Excitation by Sunlight in Mixed Quantum-Classical Dynamics
06.05.2020SciSeLeon FreitagComputational study of Pt(IV) complexes for photoactivated anticancer chemotherapy
05.05.2020JCLudwig SchwiedrzikOrganoboron-Functionalization Enables the Hierarchical Assembly of Giant Polyoxometalate Nanocapsules
29.04.2020SciSePatrick ZobelLVC Dynamics of Iron Complexes
29.04.2020SciSeThomas KnollExcited state dynamics of luminescent V(III) complex
28.04.2020JCMarkus OppelShells and snakes in their natural environment
23.04.2020SciSeDavide AvaglianoFrom bind to bind: Quinolizidine-Spiropyran isomerization and G-quadruplex binding
11.03.2020SciSeDavide AvaglianoFacing Adolescence: Story of a Teenage Spiro
10.03.2020OLeticia GonzálezOrganizational Matters
09.03.2020FaSeProf. Tuomas Knowles, Department of Chemistry, University of Cambridge, UKKinetics of protein aggregation
29.01.2020SciSeJulia WestermayrSchNet for excited states and its application to photodynamics
29.01.2020Li/Sci-SeAnna WernbacherRuthenium water oxidation catalysts: Effect of ligand modification on their spectroscopic properties
22.01.2020SciSeNadja SingerTargeting the GABA_A Receptor - A Journey into the Unknown
22.01.2020Li/Sci-SeMarkus OppelHeterogeneous computing
15.01.2020SciSeDavid Hernández CastilloActivation Mechanism of a Molecular Manganese Vanadium Oxide Cluster Catalyst
15.01.2020Li/Sci-SeLeon FreitagDensity matrix renormalisation group methods for strong correlation problems
08.01.2020Li/Sci-SePatrick ZobelThe ANO-R Basis Set
11.12.2019SciSeDavide AvaglianoOn The Way to Become an Adult: Story of a Teenage Spiro
11.12.2019Li/Sci-SeJin WenMolecular Modeling of Molecular Motors
27.11.2019SciSeLudwig SchwiedrzikPeroxomutations: Toward the Full Water Oxidation Mechanism of the Mn4-POM Catalyst
27.11.2019Li/Sci-SeBoris MaryasinA Game of Intermediates
23.10.2019SciSeMoritz HeindlPrediction of accurate parameters for surface hopping including laser fields. An attempt at divination
23.10.2019Li/Sci-SePedro SánchezDeciphering the fluorescence changes of a selenium-labeled ribonucleoside probe at the bacterial ribosome A-site
16.10.2019SciSeDanillo ValverdeExcited-state dynamics in selenium-substituted nucleobases
16.10.2019Li/Sci-SeSebastian MaiResolving the n3p Rydberg State Dynamics in Acetone: Experiment and Theory Working Hand in Hand
24.06.2019SciSeGuest: Gediminas PazeraComparison of hopping algorithms to be used in excited state machine learning molecular dynamics
24.06.2019LiSePhilipp MarquetandSolving Many-Electron Schrödinger Equation Using Deep Neural Networks
24.06.2019ProgLudwig SchwiedrzikVoyages of the HMS Nanoreactor
24.06.2019ProgGustavo CardenasMolecular Dynamics with a Mn-V Cluster in Solvent Mixtures
24.06.2019ProgJakob WeberRecurrent Neural Networks for Potential Predictions
24.06.2019ProgDanillo ValverdePhotophysics of modified nucleobases by selenium atom
27.05.2019SciSeNadja SingerPredicting enantiomeric excess in a cross-coupling reaction using machine learning
27.05.2019SciSeSebastian MaiFemtosecond X-Ray Experiments at the Brightest Laser in the World and How They are Related to our SHARC
27.05.2019SciSeLeopold LindenbauerDMRG and Transition Metal Complexes
20.05.2019ProgBenedict BraunsfeldThe potential of pnicogen bonding for catalysis - a computational study
20.05.2019ProgMoritz HeindlDynamics & Decoherence: Traps and other encounters
20.05.2019SciSeNicolás RamosThe Anti-Ohmic Suspects
20.05.2019SciSePedro SanchezAccelerated Molecular Dynamic simulations of voltage-gated potassium channels in the presence of photoactivatable Ru-based complexes
13.05.2019ProgPedro SanchezDeciphering the catalytic reaction mechanism of nucleoside 2'-deoxyribosyltranferases
13.05.2019ProgDavide AvaglianoIs this a good time to have a new baby?
13.05.2019SciSeSandra GómezDo the ends justify the means? Opening Pandora's shell...
13.05.2019SciSeBoris MaryasinA Song of Experiment and Theory
13.05.2019FaSeProf. Daniel Abergel / École Normale Supérieur ParisTBA
06.05.2019SciSeLudwig SchwiedrzikDiscovering Catalytic Reactivity: An ab-initio Nanoreactor Study of Water Oxidation Catalysis
06.05.2019SciSeGuest: Philip Walther
29.04.2019SciSeMaximilian MengerSHARC Wars - Regrets of the Past and a new Hope
29.04.2019SciSeMoritz HeindlLasers. Putting the 'arbitrary' in SHARC
29.04.2019LiSeMarkus OppelElucidating reaction mechanisms on quantum computers
08.04.2019FaSeProf. Nelson Hosea / UCLAStrong Cations and Weak Anions: A Story in Reactivity - Driven Methods Development
01.04.2019LiSeSandra GómezElectron correlation driven non-adiabatic relaxation in molecules excited by an ultrashort extreme ultraviolet pulse
01.04.2019SciSeOmar BaigFe(II) polypyridyl complex photodynamics using LVC in SHARC
01.04.2019SciSeJulia WestermayrExcited State Dynamics: Can we neglect the (geometric) phase and make machine learning practicable?
11.03.2019ProgNadja SingerPredicting enantiomeric excess in a cross-coupling reaction with machine learning
11.03.2019ProgJulia WestermayrExcited states of tyrosine
11.03.2019SciSeGuest: Wolfgang EisfeldDevelopment of diabatic potential energy surfaces (PESs) for molecular quantum dynamics simulations
11.03.2019FaSeDr. David Haselbach / IMP WienTowards Visual Biochemistry: Functional Assays Using Cryo Electron Microscopy
04.03.2019LiSePedro SanchezSelective recognition of c-MYC Pu22 G-quadruplex by a fluorescent probe
04.03.2019SciSeDavide AvaglianoSpirobabies grow up fast
04.03.2019SciSeGustavo CardenasTowards Molecular Dynamics with Transition Metal Clusters
01.03.2019OLeticia González/Sebastian MaiOrganizational Matters
28.02.2019SciSeStan Van Gisbergen9:00 am! Preview of the Amsterdam Modeling Suite 2019 (AMS2019) release: broadening the scope for chemistry and materials modeling
29.01.2019SciseProf. Carmen Domene, University of BathComputer Simulation and Modelling of Complex Biological Systems
29.01.2019LiSeLeopold LindenbauerMaster Thesis Report: Density Matrix Renormalization Group
15.01.2019LiSeNadja SingerDesign of efficient molecular organic light-emitting diodes by a high-throughput virtual screening
15.01.2019SciSeSebastian MaiUltrafast intersystem crossing dynamics of [Re(CO)3(im)(phen)]+
14.01.2019FaSeProf. Ralf Ludwig/Universität Rostock, Deutschland Like likes like in ionic liquids: When cooperative hydrogen bonding overcomes Coulomb repulsion between ions of like charge
08.01.2019SciSeOmar BaigThe bumpy road to Fe(II) polypyridyl complex photodynamics using LVC in SHARC
08.01.2019SciSeNico RamosAnti-Ohmic single molecule electron transport: Is it feasible?
18.12.2018LiSeMarkus OppelLarge-Scale Electron Correlation Calculations: Rank-Reduced Full Configuration Interaction
18.12.2018SciSeGustavo CardenasTo solvate or not to solvate: (mis)behavior of a Mn-V cluster in solution
11.12.2018LiSeMaximilian MengerDouble Precision Is Not Needed for Many-Body Calculations: Emergent Conventional Wisdom
11.12.2018SciSeDavide AvaglianoMy Spirobaby
10.12.2018FaSeWeihnachtsvorlesung: Prof. Samuela Pasquali, Université Paris Descartes, FrankreichMolecular modeling: a numerical zoom to help fighting diseases
27.11.2018LiSeSebastian MaiThe exact forces on classical nuclei in non-adiabatic charge transfer
27.11.2018SciSeDiana Bregenholt ZederkofConnecting theory and experiments of ultrafast studies on solvated Fe(bpy)(CN)4
20.11.2018LiSeJohann DornAutomatic Chemical Design
20.11.2018SciSeMoritz HeindlWho shot Pyrrole? A crime story
19.11.2018FaSeProf. Michael E. Jung/University of California, Los Angeles, USAtba
14.11.2018OMs. GooseSt. Martin's goose
14.11.2018OMs. Pigpork roast accompanying St. Martin's goose
06.11.2018LiSeJin WenPrimed for Efficient Motion: Ultrafast Excited State Dynamics and Optical Manipulation of a Four Stage Rotary Molecular Motor
06.11.2018SciSePedro SanchezSize Matters
30.10.2018LiSeBoris MaryasinTeaching an old carbocation new tricks: Intermolecular C-H insertion reactions of vinyl cations
30.10.2018SciSeSandra GómezLinear vibronic coupling and degeneracy: heaven or hell?
23.10.2018SciSeLudwig SchwiedrzikNew Machine Learning Models for Predicting the Performance of MOFs in Post-Combustion Carbon Capture
23.10.2018LiSeNico RamosA new kind of substrate in Surface-Enhanced Raman Spectroscopy (SERS)
17.10.2018SciSeMartina DeVetta Wednesday 12:30 pm! BODIPY derivatives as photosensitizers in photodynamic therapy: insights from SHARC dynamics
09.10.2018SciSeJulia WestermayrKernel Ridge Regression and Neural Networks: Comparison of Methods and Descriptors for Excited States
09.10.2018LiSePhilipp MarquetandSchNet
08.10.2018FaSeProf. Thomas Baumert/Universität Kassel, DeutschlandDesigner Photons for Tailored Ultrafast Laser Control of Matter
02.10.2018OLeticia GonzalezOrganisational Matters
20.06.2018SciSeLea IbeleLeft to die by Juanjo and Felix: Trying to reanimate poly adenine
20.06.2018SciSeNicolás RamosDesign of New Molecular Photoswitches
20.06.2018SciSeDavid FerroVitamin D isomerization inside a β-cyclodextrin dimer
13.06.2018LiSeMarkus OppelAdiabatic Quantum Computation Applied to Deep Learning Networks
13.06.2018SciSeMartina De VettaImproved photodynamic therapy efficacy on grounds of computational models
13.06.2018SciSeGustavo CardenasStudying a Water Splitting Catalyst prior to Water Splitting
11.06.2018FaSeProf. Michael Sattler / TU MünchenDecoding dynamic protein-ligand interactions by combining NMR and integrative structural biology - from RNA binding to structure-based drug discovery
23.05.2018LiSePhilipp MarquetandPredicting reaction performance in C-N cross-coupling using machine learning
23.05.2018SciSeJulia WestermayrNeural Networks trained on ab-initio data for prediction of surface hopping molecular dynamics
23.05.2018SciSeBoris MaryasinTheory-Driven Remote Functionalization of C-H Bonds (THEOC-H)
16.05.2018SciSeGraham Worth, University College LondonNon-adiabatic quantum dynamics simulations using grid-based methods and beyond
16.05.2018SciSeSandra GómezNSIs on the fly: challenges and perspectives
14.05.2018FaSeDr. Stefanie Widder, CeMMEmergence of complex function in interacting biological communities
14.05.2018FaSeProf. Dr. Thomas L. Mindt, LBI Applied DiagnosticsDevelopment of Radiolabelled Peptides and Proteins for Tumour Targeting
09.05.2018LiSeMaximilian MengerAn Ab Initio Exciton Model Including Charge-Transfer Excited States
09.05.2018SciSeMoritz HeindlTo assign or not to assign: A pyrrole spectrum investigation
09.05.2018SciSeFrancesco TalottaSHARC dynamics of ruthenium nitrosyl complexes
02.05.2018SciSePedro Sanchez Murcia, Gustavo Cardenas, Maximilian MengerQMMM Workshop in Mariapfarr
18.04.2018SciSeSebastian MaiIn SR 3, Boltzmanngasse 1, 1st floor An Overview over SHARC2.0
18.04.2018SciSeAndreas Dreuw, Universität HeidelbergIn SR 3, Boltzmanngasse 1, 1st floor Algebraic Diagrammatic Construction of the Polarization Propagator: excited electronic states and their properties
09.04.2018FaSeProf. Dr. Manfred Jung / Universität FreiburgChemical epigenetic - probing bookmarks in the book of life
12.03.2018FaSeProf. Jeremy Harvey/ KU LeuvenUnderstanding Chemical Reactivity in Catalysis: The Challenge of Kinetics
01.02.2018SciSeLea IbeleThe effect of Rydberg states on the excited state dynamics of 1,1-Difluoroethylene - A talk in two parts - Part 1
01.02.2018SciSeMaximilian MengerSurface hopping dynamics with an exciton model
01.02.2018SciSeSandra GómezThe effect of Rydberg states on the excited state dynamics of 1,1-Difluoroethylene - A talk in two parts - Part 2
25.01.2018SciSeMoritz HeindlChallenges, pitfalls and history of the not-so evasive ultrafast dynamics of pyrrole
25.01.2018LiSeSebastian MaiA new approach to molecular dynamics with non-adiabatic and spin-orbit effects with applications to QM/MM simulations of thiophene and selenophene
25.01.2018SciSeFrancesco TalottaPhotodynamics of ruthenium nitrosyl complexes
18.01.2018LiSeNicolás RamosBicyclic Baird-type aromaticity
11.01.2018LiSeFelix PlasserCompressed representation of dispersion interactions and long-range electronic correlations
11.01.2018SciSeJulia WestermayrExcited State Dynamics using Neural Networks
11.01.2018SciSeEsther HeidEvaluating Excited State Atomic Polarizabilities of Chromophores
08.01.2018FaSeProf. Stefan Kaskel / Fraunhofer DresdenNanoporous Materials for Gas Storage, Catalysis and Battery Applications
14.12.2017LiSeFrancesco TalottaModelling Chemical Reasoning to Predict and Invent Reactions
14.12.2017SciSeMichael Gastegger
11.12.2017FaSeProf. Dr. Michael Rychlik / Technische Universität MünchenFoodomics als Zukunft der Lebensmittelanalytik? Chancen und Grenzen im Vergleich zu targeted Stabilisotopenassays
07.12.2017LiSePedro Sánchez MurciaAdaptive quantum/molecular mechanics: what have we learned, where are we, and where do we go from here?
07.12.2017SciSeMartina de VettaMolecular Dynamics reveal the role of hydrogen bonding on the stability of the liposomal formulation of Temoporfin
07.12.2017SciSeBoris MaryasinComputational Chemistry and Organic Synthesis: Let us Build a Bridge! Part II
30.11.2017SciSeIsolde SandlerFormation of solvated electrons in solvated phenol
30.11.2017SciSeJuanjo NogueiraHydrogen Bonding: electrostatic QM/MM vs QM/PCM
30.11.2017LiSeMartina de VettaModelling biomacromolecular assemblies with continuum mechanics
23.11.2017LiSeWybren Jan Buma,
University of Amsterdam
Tailoring photoactive materials: light on the dark side of the force
23.11.2017SciSePhilipp Marquetand11:30am
Weak field and strong field ionization of diiodomethane
23.11.2017SciSeMartin Larsen10:00am
17.11.2017SciSeFelix Plasser11:00
Surface Hopping Dynamics with a Linear Vibronic Coupling Model
16.11.2017LiSeAntonin Vlcek,
Queen Mary University of London
Tryptophan-Acceleration of Photoinduced Electron Transfer in Rhenium-Labeled Proteins
16.11.2017SciSeSebastian Mai14:30
Excited States of [Re(CO)3(Im)(Phen)]+: Ultrafast Dynamics and Excited-State Analysis
13.11.2017FaSeProf. Gerhard Erker / Universität MünsterFrustrated Lewis Pair Chemistry: Searching for New Reactions
23.10.2017LiSeLuis Bañares,
Universidad Complutense de Madrid
Strong laser field control of dynamics and stereodynamics in molecular photodissociation
19.10.2017SciSeNicolás RamosStudy of Electron Transport Through Molecular Junctions
19.10.2017SciSeLudwig SchwiedrzikTrial and Error: A Two-Pronged Approach to Improving Descriptors for High-Dimensional Neural Networks
19.10.2017LiSeThomas Hoffmann-OstenhofBounds on the decay of electron densities with screening plus Ref 1 in the cited paper!
12.10.2017LiSeMarkus OppelHow to measure a molecule's energy using a quantum computer
12.10.2017SciSePatrick ZobelMore on Wigner Sampling and the Truth Behind Ultrafast Intersystem Crossing Revealed
12.10.2017SciSePedro Sánchez Murcia Exciton Localization on Ru-based Photosensitizers
12.10.2017SciSeMathias Dankl,
Johannes Kepler Universität Linz
Modelling of Optical Properties of Bacteriochlorophyll-a and Energy Transfer in an Orthogonal PBI Dyad
09.10.2017FaSeProf. Oliver Hayden / Technische Universität MünchenCombining Technologies
05.10.2017LiSeMarkus OppelOrganizational Matters
21.06.2017SciSeMaximilian MengerPolarizable QM/classical Methods: From continuum to a discrete description
21.06.2017LiSeSandra Gómez14:30!
14.06.2017SciSeDavide AvaglianoAcetone ultrafast relaxation from high energy Rydberg states
14.06.2017LiSeLudwig Schwiedrzik15:30!
Differences in the Abilities to Mechanically Eliminate Activation Energies for Unimolecular and Bimolecular Reactions
14.06.2017SciSeFelix PlasserSurface Hopping Dynamics with a Linear Vibronic Coupling Model
12.06.2017FaSeProf. Dr. Andreas Grohmann / TU BerlinComplexes of „Superpodal“ Ligands-Reactivity and Function
12.06.2017FaSeProf. Leif Hammarström / Uppsala University14:00!
Molecular and Biomimetic Approaches to Artificial Photosynthesis
07.06.2017SciSeJulia WestermayrProblems of Excited State Dynamics of Tyrosine using NNP
07.06.2017SciSeMarius BittermannSymmetry Functions for Neural Networks
17.05.2017SciSeSandra GómezCan we use non-adiabatic dynamics to discriminate Nuclear Spin Isomers?
17.05.2017LiSeMarkus OppelComment and Response to Comment on "Density functional theory is straying from the path toward the exact functional"
10.05.2017SciSeMaximilian MeixnerUV Absorption in dsDNA
10.05.2017SciSeIsolde SandlerPhotodissociation of Phenol
10.05.2017LiSeAndrew AtkinsFemtosecond x-ray spectroscopy of an electrocyclic ring-opening reaction
08.05.2017FaSeProf. Manfred Scheer / Universität Regensburg, DeutschlandThe Magic of Polypnictogen Compounds
03.05.2017SciSeMartina de VettaThermal Stability of Liposome Drug Carriers Investigated by Classical Molecular Dynamics
03.05.2017SciSeMichael GasteggerFun with Machine Learning, Infrared Spectra and Quantum Chemistry
03.05.2017LiSeBoris MaryasinParameterization of phosphine ligands reveals mechanistic pathways and predicts reaction outcomes
26.04.2017SciSePatrick ZobelTheoretical Chemistry Power Hour Part II - (Not so) Ultrafast Intersystem Crossing
26.04.2017SciSeMoritz HeindlTheoretical Chemistry Power Hour Part I - On Solvated Electrons and Hydrogen Radicals
26.04.2017LiSePhilipp MarquetandAggregation-induced intersystem crossing: a novel strategy for efficient molecular phosphorescence
10.04.2017FaSeProf. Leonid Sazanov / IST Austriatba
05.04.2017SciSePhilipp MarquetandIonization dynamics of halomethanes
05.04.2017SciSeXinhua XieZero-photon dissociation of H2+ in two-color laser fields
05.04.2017LiSeFelix PlasserOrganic Electronics: Does a Plot of the HOMO-LUMO Wave Functions Provide Useful Information?
29.03.2017SciSeSebastian MaiAbsorption spectrum of [Re(CO)3(imidazole)(phen)]+: Solvation and Wave Function Analysis
29.03.2017SciSePedro Sánchez MurciaTheoretical study of photoactivatable Ru-diimine complexes in biological environments. Part II.
29.03.2017LiSeJuanjo NogueiraControlling Photorelaxation in Uracil with Shaped Laser Pulses: A Theoretical Assessment.
22.03.2017SciSeMarkus KochUltrafast processes in molecules studied by time-resolved photoelectron-photoion coincidence spectroscopy
22.03.2017SciSeFrancesco TalottaAb initio investigation of trans-[RuCl(NO)(py)4]2+ photochemistry
08.03.2017LiSeMarkus OppelNetwork, Data, Gaussian, GPUS and the Cloud
06.03.2017FaSeProf. Razvan Stoian / Université de Saint-Étienne, FrankreichMultiscale dynamics and control in ultrafast laser nanostructuring; applications in 3D photonics
25.01.2017OBoris MaryasinComputational Chemistry and Organic Synthesis: Let us Build a Bridge!
23.01.2017OMartina de VettaMode of action of singlet oxygen photosensitizers to be used in Photodynamic Therapy
18.01.2017OPedro A. Sanchez MurciaTheoretical study of Ru-diimine complexes in biological environments. Part 1
11.01.2017OSandra GomezAll you need is torsion (Excited state dynamics of difluoroethylene and ethylene)
09.01.2017FaSeProf. Albert Sickmann / Leibniz-Institut für Analytische Wissenschaften, ISASProteomics as Diagnostic Tool for Platelet Function
14.12.2016OXinhua Xie Tunneling dissociation of hydrocarbons after strong field ionization
12.12.2016FaSeProf. Geoff Maitland / Imperial College LondonSmart chemistry for smart fluids - designing fluids for oilfield applications
07.12.2016OVera KrewaldCleaving dinitrogen with sunlight: the electronic structure of complexes with linear M-N-N-M cores
30.11.2016OAndrew AtkinsProgress and Applications of the SHARC-ADF Code
22.11.2016OMichael GasteggerTuesday! Artificial Neural Networks: Practical (?) Applications in Quantum Chemistry
16.11.2016OPatrick ZobelNow You See Me
14.11.2016FaSeProf. Daniel Gygax / Hochschule für Life Sciences FHNW, SchweizResearch at the interface to industry in the areas of drug discovery and in-vitro diagnostics
09.11.2016OClemens Rauer(Open) Questions on Cyclobutane Pyrimidine Dimers
10.10.2016FaSeDr. Stephan Gerstl / ETH ZürichNanometer Scale Mass Spectrometry in 3-Dimensions-Including Dynamic Materials
03.10.2016OYukiyoshi Ohtsuki, Tohoku University SendaiTime-resolved X-ray imaging of optimally initialized molecules
22.06.2016OSandra GomezIdentification of 1,1-difluoroethylene nuclear-spin isomers via non-adiabatic dynamics
15.06.2016OProf. Emilio Martínez Núñez (Universidade de Santiago de Compostela)Automated Finding of Transition Sates Using Chemical Dynamics Simulations
13.06.2016FaSeProf. Thomas Kiefhaber / Martin-Luther-Universität Halle - WittenbergConformational and dynamic heterogeneities in proteins and their role in protein function
08.06.2016OAurora MuñozDeneTh(e)or: beyond the Lord of the Rings
01.06.2016OFelix PlasserDetailed analysis of multiconfigurational wavefunctions: Polyacenes and transition metal complexes
25.05.2016ODr. Thanyada Rungrotmongkol (Chulalongkorn University Bangkok)Molecular Modelling on Viral Hepatitis C Drug targets
18.05.2016OMichael GasteggerChemical Environment Descriptors
11.05.2016OClemens RauerPhotosensitized Cyclobutane Thymine Dimer Formation
09.05.2016FaSeProf. Jun Okuda / RWTH AachenMetal Car benes in Unusual Environments
04.05.2016OPatrick ZobelShifts, States, Spaces, Strengths & Samplings
27.04.2016OHans LischkaThe Polyradical Character of Kekulé and non-Kekulé Structures of Polyaromatic Hydrocarbons
20.04.2016OSebastian MaiComputational Studies on Thiobases
11.04.2016FaSeProf. Dr. Bernie Hasenknopf / Université Pierre et Marie Curie, ParisApplications for functionalized polyoxometalates
06.04.2016OJuanJo NogueiraExcited State Proton Transfer of Melanin Building Blocks: An Unexpected Pathway
16.03.2016OBoris MaryasinTheoretical Chemistry for Practical Problems
14.03.2016FaSeProf. Dr. Kurt Faber / Technische Universität GrazBiocatalytic Cascades for Organic Synthesis
09.03.2016OXinhua XieStrong-Field Control of Molecular Reactions
02.03.2016OProf. Dr. Leticia GonzálezOrganizational Matters
27.01.2016OSandra GomézE ect of non-adiabatic coupling in the torsional dynamics of 1,1-di uoroethylene
20.01.2016OStefan RuiderMeeting the Expectations
13.01.2016OAndrew AtkinsSHARC combined with TD-DFT from ADF
11.01.2016FaSeProf. Valentin Wittmann / Universität Konstanz/ DeutschlandChemical Biology of Cellular Carbohydrates
16.12.2015OWerner JakubetzSTIRAP - a useful tool in reaction dynamics? (and what is it anyway, and why should it be?)
14.12.2015FaSeProf. Verena Winiwarter / Universität Klagenfurt15:30!
Alt- & Ewigkeitslasten aus umwelthistorischer Sicht. Zur langfristigen Entwicklung gesellschaftlichen Risikos
09.12.2015OAntonio MotaAbout reaction mechanisms: The case of the same reactants giving different products
02.12.2015OMichael GasteggerDensity Functionals: Intelligent Design or Evolution?
25.11.2015OFrancesca PeccatiPhotochemistry of 5-bromouracil
19.11.2015ODr. Matthias Schwalbe (Humboldt-Universität zu Berlin)Thursday!
Photochemical CO2 reduction catalyzed by mono- and dinuclear henanthroline-extended tetramesityl porphyrin complexes
11.11.2015OBasile Curchod (Stanford University)Towards In Silico Photochemistry with Ab Initio Multiple Spawning: Methods & Applications
09.11.2015FaSeProf. Gottfried Fischer / Medizinische Universität WienBlood Group Serology: From Missiles to Targets
28.10.2015OSebastian MaiExcited-State Dynamics in 2-Thiouracil
27.10.2015FaSeDr. Darryl McConnell / Boehringer-IngelheimCancer Drug Discovery at Boehringer Ingelheim
21.10.2015OClemens RauerExtenting multiple spawning to intersystem crossing
14.10.2015OPatrick Zobel2nd order pertubation theory with a CASSCF wavefunction
12.10.2015FaSeProf. Dr. Thomas Rosenau / BOKU WienCellulose aging and yellowing - analysis and structure of chromophores and molecular mechanisms of their formation
07.10.2015OProf. Dr. Leticia González Organizational Matters
17.08.2015ODr. Igor SchapiroUnderstanding Isomerization - Insight from hybrid QM/MM molecular dynamics simulations
24.06.2015ODr. Antonio MotaDetermination of magnetic coupling constants in polynuclear coordination complexes: topology and symmetry
17.06.2015ODr. Andrew Atkins Theoretical X-ray Spectroscopy of Ferrocene Derivatives
08.06.2015FaSeProf. Eduard Arzt (Universität des Saarlandes & Leibniz Institute for New Materials)New functional surfaces based on dimensional effects
05.06.2015OProf. Dr. Benjamin Dietzek (Uni Jena)in seminar room on the ground floor, starting 4:15pm: When Molecules become (part of) Materials - Implications from Spectroscopy
03.06.2015OLeon FreitagPhotodissociation of ruthenium nitrosyls -- a long story short
27.05.2015OCornelia von BaeckmannHigh pressure crystallization of semicrystalline polymers
20.05.2015ODr. Juan J. NogueiraEfficient Sampling of Reactive and Non-Reactive Pathways
18.05.2015FaSeProf. Martin Karplus (Harvard University)Motion: The Hallmark of Life. From Marsupials (= Beuteltiere) to Molecules
13.05.2015ORaphael LamplEffect of electron donor substituents on the excited state energies of methylene blue
13.05.2015OStefanie BäpplerInsights into TD-DFT calculations from exciton theory
13.05.2015ODr. Jan MewesSmall Molecule, Big Problems: Nitrobenzene
06.05.2015ODr. Felix PlasserNew tools for the systematic analysis and visualization of electronic excitations
29.04.2015ODr. Jacinto Sa (Uppsala University) Shining light into chemistry dark secrets
13.04.2015FaSeProf. Dr. A. Dieter Schlüter (ETH Zürich)Synthetic Two-Dimensional Polymers
25.03.2015ODr. Vera Krewald (Max Planck Institute for Chemical Energy Conversion)Spectroscopically consistent Mn oxidation state assignments of the natural water splitting catalyst
18.03.2015ODr. Anne-Marie Kelterer (TU Graz)Crystal field effects on transition metal and rare earth ions
11.03.2015OProf. Dr. Leticia GonzálezOrganizational Matters
09.03.2015FaSeProf. Stuart Conway (Oxford University)Chemistry Enabling Biology: The Synthesis of Chemical Probes for Biological Systems
21.01.2015O3pm Clemens Rauer (University of Vienna) On the Formation of the Cyclobutane Thymine Dimer
19.01.2015OJakob Niedermüller and Florian Feit (BSc Students) (University of Vienna)Theoretical study on the photophysics of 5-Bromo-cytosine
14.01.2015OEsther Heid (University of Vienna) Inter- and intramolecular vibrations in ionic liquids
12.01.2015FaSeChristian Obinger (BOKU Wien)Heme enzymes - How the protein modulates the (redox)chemistry of iron
07.01.2015OIsolde Sandler et. al. (BSc Students) (University of Vienna) Quantenchemische Berechnungen zur Stabilität von 1-Methyl-indazol- und 2-Methyl-indazol- Ruthenium- und Osmium-Komplexen
15.12.2014FaSeMark Lautens (University of Toronto)Improving Efficiency via Multicomponent Multicatalyst Reactions
03.12.2014OSebastian Mai (University of Vienna) 3pm Excited-state dynamics in 2-thiocytosine: transient-absorption spectroscopy, quantum chemistry and SHARC
26.11.2014OLeon Freitag (University of Vienna) Density matrix renormalisation group (DMRG) and measures of electron correlation
12.11.2014OT. Hoffmann-Ostenhof (University of Vienna) Membranes, Spectral Theory and Spectral Minimal Partitions
10.11.2014FaSeVincenzo Fogliano (University of Wageningen)Design of healthy foods: strategies and perspectives
05.11.2014OMatthias Ruckenbauer (University of Vienna) Ab Initio Time Resolved Photoelectron Spectra of Cytosine
28.10.2014OJörg Behler (Ruhr-Universität Bochum)Molecular Dynamics Simulations of First-Principles Quality Employing High-Dimensional Neural Network Potentials
22.10.2014OMichael Gastegger (University of Vienna) Neural-Network Potentials
15.10.2014OPatrick Zobel (University of Vienna) Ultrafast Intersystem Crossing Dynamics in Organic Molecules
13.10.2014FaSeGerhard Hummer (Max-Planck Institut für Biophysik)Molecular simulation of protein dynamics and function
10.10.2014OMartin Richter (University of Vienna) - DefensioFemtosecond Dynamics of DNA/RNA Nucleobases after UV Excitation including Spin-Orbit Couplings
05.08.2014ODr. Aurora Muñoz-Losa (Universidad de Extremadura, Spain)Study of photophysical processes in solution and complex environments applying a QM/MM method
27.06.2014OProf. Kazuo Takatsuka (University of Tokyo)Dynamical Electron Mechanisms of Chemical Reactions
24.06.2014OSolène Oberli (University of Vienna)Quantum control of rovibrational dynamics by shaped-dump laser pulses
03.06.2014OJuraj Mavracic (University of Vienna)Artificial Life
02.06.2014FaSePavel Hobza (Academy of Sciences of the Czech Republic)Noncovalent Interactions: Theory and Applications
28.05.2014OPatrick ZobelAt 10am:Relativistic Propagators and DFT Studies in Homogeneous Catalysis
27.05.2014OMartin Richter (University of Vienna)Internal Conversion vs Intersystem Crossing in Thymine (and Uracil)
13.05.2014OMatthias Ruckenbauer (University of Vienna)Calculation of Dyson Orbitals with Columbus and Molcas
12.05.2014FaSeGiovanni Marletta (Università degli Studi di Catania)Nanoscaled Structures at Interfaces
08.05.2014OSebastian Mai (University of Vienna)The New Sharc: Workshop, Usage, Features
06.05.2014OMarkus Pötzlberger (University of Vienna)Simulation of Photoionization via Adiabatic Elimination
29.04.2014OAndrea Fülöpová (University of Vienna)Condensed thiazole derivatives with potential NLO properties
08.04.2014OFederico Latorre (University of Vienna)Resonance Raman of the penta-2, 4, -dienoic acid attached to gold nanoclusters: A resume.
07.04.2014FaSeRoger S. Goody (MPI Dortmund)Mechanisms of action of Rab GTPases and their hijacking by Legionella pneumophila
01.04.2014ORana Obaid (University of Vienna)Molecular Symmetry, Quantum Chemistry and Quantum Dynamics of the Nuclear Spin Isomers of a Derivative of Quinodimethanes
18.03.2014OAndrew Atkins (Karlsruhe Institute of Technology)Theoretical X-ray Spectroscopy of Ferrocene Derivatives
10.03.2014FaSeThierry 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
04.03.2014OLeticia González (University of Vienna)Preliminary discussion & organisation of the seminar
28.01.2014OLeon Freitag (University of Vienna)Insights into toxicity differences of oxaliplatin and derivatives using molecular dynamics simulations
21.01.2014OValerie Eichinger (University of Vienna)Cronobacter turicensis demystified
21.01.2014FaSeFranz Vojir (Ignaz Lieben Gesellschaft)Not macht erfinderisch: Ersatzlebensmittel im Ersten Weltkrieg in Österreich
14.01.2014OWerner Jakubetz (University of Vienna)The possibly most unexpected way to laser-driven isomerization
13.01.2014FaSeAndrea Hartwig (KIT)Toxic metal compounds, metal-based nanoparticles and bioactive food ingredients: modes of action and impact on genomic stability
07.01.2014OAss. Prof. Dr. Alipasha Vaziri (Max F. Perutz Laboratories)Dynamics of Coupled Biological Systems: Vibrations as a probe of ion occupancy in ion channels
17.12.2013OProf. Spiridoula Matsika (Temple University)Using quantum chemistry and strong field dissociation pump-probe spectroscopy to investigate photo-initiated processes in molecules
10.12.2013OSebastian Mai (University of Vienna)A Surface Hopping Dynamics Study of IC and ISC Processes in the Low-Energy Part of the Spectrum of SO2
09.12.2013FaSeNiyazi 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
03.12.2013OFederico Latorre (University of Vienna)Resonance Raman of penta-2, 4, -dienoic acid: Effective Core Potential versus 0th Order Regular Approximation
26.11.2013ODaniel Kinzel (University of Vienna)pi sigma* states in ethylene and derivatives
12.11.2013OMichael Gastegger (University of Vienna)De-novo Enzyme Design cont.
11.11.2013FaSeTommy S. Horozov (University of Hull)Playing with Solid Particle Wettability: Particle Interactions and Structures at Liquid Interfaces
05.11.2013ODavid Ferro (University of Vigo)Expanding QTAIM to Excited States
29.10.2013OJuan Jose Nogueira Perez (University of Vienna)Molecular Dynamics Simulations of Condensed Phases
22.10.2013OChristoph Bauer (University of Vienna)Computational Study on Ru Anticancer Compounds in the Presence of H2O2
18.10.2013ORana ObaidAt 12.20 @ Kleiner HS 3 (Währingerstr. 38): Molecular Symmetry, Quantum Chemistry and Quantum Dynamics of the Nuclear Spin Isomers of a Derivative of Quinodimethanes
15.10.2013OHui-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
14.10.2013FaSeOliver Trapp (Organisch-Chemisches Institut, Ruprecht-Karls-Universität Heidelberg)From Stereodynamics to Catalysis: New Perspectives for self-amplifying Systems
26.08.2013OMatthias Ruckenbauer (Goethe University Frankfurt, Germany)Gaussian Sorbet - A Semifrozen Approach to MCTDH with Gaussians
26.07.2013OJörn Manz (Freie University Berlin, Germany) Panta rhei II: From electronic to nuclear fluxes in molecules
12.07.2013ODirk Deubel (University of Vienna)at 1:00 pm: Quantum Chemical Studies of Transition Metal Anticancer Drugs
12.07.2013OChristian Ochsenfeld (Ludwig Maximiliam University, Munich) at 2:00 pm: Intermolecular Interactions in Systems with 1000 and More Atoms — Challenges for Quantum Chemistry
18.06.2013OFederico Latorre (University of Vienna)A discussion about different methods to calculate resonance Raman
28.05.2013OChristoph Flamm (University of Vienna)Exploring chemical transformation space
21.05.2013OClemence Corminboeuf (EPFL, Laussanne) The challenges associated with modeling organic molecular materials
14.05.2013OMichael Gastegger (University of Vienna)De-novo Enzyme Design
07.05.2013OClemens Rauer (University of Vienna)Ab initio molecular dynamics of purine
03.05.2013OLeon Freitag (University of Vienna)Ru Complexes and CASSCF -- bringing MCSCF to its limits
03.05.2013OSebastian Mai (University of Vienna)The Sharc-Molpro interface and performance assessment of AIMD on the CASSCF level of theory
03.05.2013OMichael Gastegger (University of Vienna)Genetic Algorithms
30.04.2013OChristoph Bauer (University of Vienna)[RuIV=O] compounds: Electronic Structure and Chemistry
23.04.2013OLeon Freitag (University of Vienna)Computational Investigation on Electronic Structure and Mechanism of the NO Dissociation in Transition Metal Nitrosyl Complexes
16.04.2013OMartin Richter (University of Vienna)How to rotate pi-electrons with SHARC
09.04.2013OSebastian Mai (University of Vienna)Electronic wavefunction propagation and surface hopping including arbitrary couplings
19.03.2013OGeorg Kastlunger (University of Vienna)Coherent electron transport in single molecule junctions under electrochemical conditions
18.02.2013ORana 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
15.02.2013ODaniel Kinzel (University of Vienna)Electrophilic Aromatic Substitutions in Gas Phase
04.02.2013OOscar N. Ventura (Universidad de la República, Montevideo, Uruguay)
28.01.2013OChristoph Bauer (University of Vienna)Computational study on Ruthenium coordination compounds in the presence of Reactive Oxygen Species
14.01.2013OClemens Rauer (University of Vienna)The Quantum Chemistry of Purine
07.01.2013OSebastian Mai (University of Vienna)Symmetry, Point Group Theory and Representation Theory - Powerful Tools for Chemists
17.12.2012OKlaas Bergmann (TU Kaiserslautern)Stimulated Raman Adiabatic Passage (STIRAP) - How it came about
10.12.2012OLeon Freitag (University of Vienna)Electronic structure and mechanistic studies of a potential anti-cancer drug
03.12.2012OMartin Richter (University of Jena)Ultrafast ISC in DNA nucleobases - the pyrimidinic triplet
26.11.2012OFederico Latorre (University of Jena)Resonance Raman spectroscopy for cis-trans isomers of penta-2, 4, -dienoic acid attached to gold nanoclusters
19.11.2012OSebastian Mai (University of Vienna)Electronic wavefunction propagation and surface hopping in a locally diabatic representation
12.11.2012OMariana Assmann (University of Vienna)Dynamical studies of the O-O homolysis of anthracene-9,10-endoperoxide
05.11.2012OAlfred Karpfen (University of Vienna)Blue-shifting hydrogen bonds
29.10.2012OJürgen Hauer (Technical University Vienna)Two-dimensional electronic spectroscopy - From basic to applications to bio-systems
22.10.2012OStephan Kupfer (University of Jena)From charge transfer to electron transfer or from black absorbers to dye sensitized solar cells
15.10.2012OSonja Gabl (University of Vienna)Polarisable coarse grained force fi elds for molecular ionic liquids
08.10.2012OStefanie Gräfe (Technical University Vienna)Ultrafast electronic and nuclear dynamics of molecular systems
17.09.2012OEphraim Eliav (Tel Aviv University)Recent developments and applications of relativistic multireference Fock-space coupled cluster method
26.07.2012OThomas Grohmann (FU Berlin)Nuclear spin selective alignment of rigid and non-rigid molecules
16.07.2012OVassil Borissov Delchev (University of Plovdiv)Excited state reaction paths of some photochemical mechanisms of betha-diketones and pyrimidine derivatives
09.07.2012ODirk Deubel (University of Vienna)Quantum Chemical Studies of Ruthenium Anticancer Agents
02.07.2012OThomas Weinacht (Stony Brook, NY)Ultrafast Relaxation Dynamics of DNA/RNA bases probed via Strong Field Ionization
18.06.2012OWerner Jakubetz (University of Vienna)Face driven molecular switches
11.06.2012OLeon Freitag (University of Vienna)Chirped Laser Pulses and Parallel Programming
01.06.2012OMariana 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)
29.05.2012OMariana Assmann (University of Vienna)Quantum chemistry, multidimensional dynamics, and laser control in the presence of conical intersections (10h)
23.05.2012OYuichi Fujimura (Tohoku University)Electronic coherent dynamics of chiral aromatic molecules: Can linearly polarized laser pulses rotate the pi-electrons?
14.05.2012OShmuel Zilberg (Hebrew University of Jerusalem)The role of Rydberg radicals in the photoinduced H-shift processes
07.05.2012OFederico Latorre (University of Jena)A spectroscopic study of the conformers of the Pentadienoic acid
05.05.2012OMarkus Oppel (University of Vienna)Round Table discussion: The AG Gonzalez Cluster: Structure, Queuing System, Filesytemlayout, Software
04.05.2012OFederico Latorre (University of Jena)A look to the computational study of the pentadiene acid and the o-nitrophenol
04.05.2012OStephan Kupfer (University of Jena)Heavy Metal Quantum Chemistry: A Technical Point of View
04.05.2012OMartin Richter (University of Jena)SHARC - algorithms and computational resources of ab initio MD
04.05.2012OMarkus Oppel (University of Vienna)Modern HPC architectures and structures - Hardware and Software
16.04.2012ODavid Ferro (Universidad de Vigo)Bader population analysis of the formic acid in the ground and excited states
26.03.2012OSebastian Mai (University of Jena)The Role of Triplet States in the Excited States Dynamics of Sulphur Dioxide - Methodological Introduction
19.03.2012OMartin Richter (University of Jena)Ultrafast ISC in DNA nucleobases: A case study of cytosine
12.03.2012OThomas Hoffmann-Ostenhoff (University of Vienna)Electronic Wavefunctions and densities
08.03.2012ORafal Szabla (Wroclaw University of Technology)Photostability of possible RNA precursors on early Earth
02.02.2012OPhilipp MarquetandThe semiclassical SHARC method - laser interactions and spin-orbit coupling in molecular dynamics
19.01.2012OChristian SchroederComputational dielectric spectra of polarizable ionic liquids
15.12.2011OMartin ThomasApplication of RT-TDDFT to the Calculation of Raman Spectra
30.11.2011OHasan PasalicThermodynamic stability of hydrogen bonded systems
17.11.2011OBernhard SellnerGVB-PP wavefunctions using COLUMBUS - Advantages and limitations
03.11.2011OFelix Plasser (University of Vienna)Ab-initio simulations of electronic defects - From the basics to photobiology and organic electronics
05.07.2011ODaniel EscuderoTD-DFT and RASPT2 Calculations to Model Spectroscopy and Photochemistry of a RU(II)-Bipyril Complex
28.06.2011OMartin Richteron-the-fly-SHARC
21.06.2011OHartmut Preuß
27.05.2011ODaniel Kinzel
10.05.2011ODr. Julien GuthmullerAssessment of TDDFT and CC2 methods for the calculation of resonance Raman intensities: Application to o-nitrophenol
03.05.2011OLeon FreitagOn Multireference Composite Methods and Rydberg States
26.04.2011OSebastian Mai and Martin ThomasCASSCF Study of the Dissociation of Fluoroethylenes
05.04.2011OProf. Dr. Leticia Gonzálezorganisational matters
15.03.2011OMonika Leibscher, Ph.D. (Freie Universität Berlin)Symmetry and Quantum dynamics: How molecular symmetry affects laser induced alignment and radiation-less decay
08.03.2011OS. M. Minhaz Ud-DEANInfluence of shaped dump laser pulses with third-order chirp on a simple model system
01.03.2011OJoachim KübelQuantum Simulation of Artificial Photosynthetic Antennas
08.02.2011ODr. Philipp MarquetandSystematic parameter scans and fitness landscapes in quantum control
01.02.2011ODaniel KinzelElectrophilic Aromatic Substitutions
25.01.2011OVeronica LeyvaA mechanistic insight of excited state intramolecular hydrogen transfer in ortho-Nitrobenzaldehyde
18.01.2011ODaniel EscuderoOpen-shell transition metal computational chemistry
11.01.2011OMariana AßmannMultidimensional Dynamics and Laser Control of a Model Molecular Rotor
14.12.2010OStephan KupferLight Harvesting with Ru-Imidazole Complexes and Thiazole Dyes: A theoretical Investigation of Charge-Transfer
07.12.2010OProf. Dr. Rainer Heintzmann (IPC)
23.11.2010ODr. Julien GuthmullerInvestigation of absorption and resonance Raman spectra: Application to a Ru-Pd photocatalyst and to o-nitrophenol
16.11.2010OGuillermo PerezPseudo-Random Monte-Carlo conformer-search of light-triggered molecular motors: results and problems
09.11.2010OCaroline von EiffSampling of potential energy surface of ortho-Nitrobenzaldehyde 1:2 water complexes using Monte Carlo simulations
26.10.2010OLeon FreitagDFT Investigation of Photophysical Properties of Platinum(II) [4,6-dimethyl-1,3-di(1- mesityl-1H-1,2,3-triazol-4-yl)benzene] chloride
20.10.2010OProf. Dr. Leticia Gonzálezorganisational matters
30.09.2010OMartin RichterSemiclassical molecular dynamics including spin-orbit coupling and field induced state hopping
31.08.2010ODr. Pascal Krause (Temple University)Laser-induced Many-Electrondynamics in Molecules by Means of Time-dependent Configuration Interaction Methods
17.06.2010OMartin Richter
15.06.2010ODr. Michael Schmitt (IPC)Characterization of the initial photodynamics by means of resonance Raman spectroscopy
08.06.2010OHartmut PreußQuantum chemical investigation of two photosensitisers for the production of 1O2
25.05.2010OMariana AssmannInvestigation of an asymmetric molecular rotor: Conformational studies and multidimensional excited state dynamics of 2-cyclopentylidene-tetrahydrofuran
18.05.2010ODr. Philipp MarquetandQuick and dirty guide to openMP
11.05.2010ODr. Tamas Rozgonyi (Hungarian Academy of Sciences, Budapest)Momentum-dependent dissociation of CH2BrI+ in the presence of spin-orbit coupling
04.05.2010ODr. Julien GuthmullerInvestigation of the absorption and resonance Raman properties of a ruthenium-palladium photocatalyst
27.04.2010OStephan KupferPhotoMic - Photonic Micelle, new Strategies for artificial Photosynthesis
20.04.2010OAndre SantosSpectroscopic properties rationalized by DFT and TD-DFT calculations of polyazaheterocyclic ruthenium(II) complexes
13.04.2010OCristian AtencioExcited states of alkyl peroxynitrates R-OONO2 (R= CH3, C2H5, C3H7)
06.04.2010OProf. Dr. Leticia Gonzálezorganisational matters
16.03.2010ORicardo MatuteComputational Study on Phytochrome: Structure and Photoconversion Mechanism
09.02.2010ODaniel Kinzel4MCF - Torsion vs. Dissociation? Photochemistry and -dynamics on 4-methylcyclohexylidene-fluoromethane
05.02.2010OShireen Alfallah (AlQuds, Palestine)Quantum Dynamics of Photochemical Model Reactions via Conical Intersections
02.02.2010ODaniel EscuderoPhotochemical studies on organometallic complexes
26.01.2010OVeronica LeyvaA comparative analysis of the UV absorption spectra of positional ortho- meta- and para- Nitrobenzaldehyde isomers
19.01.2010OHartmut PreussAn ab initio study on 1-methyl-naphthalene as a photosensitiser for the production of 1O2
12.01.2010ODr. Marta Łabuda2D simulation of the S3+ -H system in the low energy. Application to charge transfer
16.12.2009OStephan KupferQuantum Simulations for Light Induced cis/trans Moleculare Switches
16.12.2009OXmas Party
08.12.2009ODr. Jesús González VázquezElectronic deactivation of keto- and enol-cytosine. An MQCD approach.
01.12.2009OMariana Assmann2D and MCTDH wavepacket propagation of 2-Cyclopentylidene-tetrahydrofuran
18.11.2009ODr. Marta ŁabudaUltrafast quantum dynamics of the low energy charge transfer in the S3++H system.
17.11.2009ODr. Philipp MarquetandControl of molecular dynamics
10.11.2009OProf. Dr. L. Gonzálezorganisational matters
03.11.2009OGuillermo PerézConformational Studies on light-driven molecular rotors. An ab initio study.
27.10.2009OCristian BuendiaThermochemistry Theoretical: Methods for Calculating Enthalpies of Formation
20.10.2009ODr. Julien GuthmullerSimulation of absorption and resonance Raman
13.10.2009OProf. Dr. L. Gonzálezorganisational matters
23.07.2009OProf. Dr. Thomas WeinachtStrong Field Control of Molecular Isomerization and Dissociation using Shaped Ultrafast Laser Pulses
07.07.2009OStephan Kupfer
29.06.2009ODaniel Escudero
16.06.2009OStefanie GräfeAttosecond Electron Localization Dynamics in Laser-Induced Electron Re-Collision
26.05.2009OMariana Assmann
12.05.2009OFerran Feixas
28.04.2009ODr. M. Łabuda, H. Preuß, D. Kinzel, G. PerézCoCoChem
30.03.2009OFerran FeixasMechanism of Excited State Intramolecular Hydrogen Transfer in O-Nitrobenzaldehyde by Ab Initio and Molecular Dynamics Calculations
20.03.2009OHartmut PreußTheoretical investigation of haptotropic molecular switches controlled by strong laser pulses
10.03.2009ODr. Tamas Rozgonyi (Hungarian Academy of Sciences, Budapest)Exploring molecular dynamics behind pump-probe experiments on CH2I2, CH2BrI (CH2ClI, CH2Br2)
19.02.2009ODaniel KinzelQuantum chemical and dynamical calculations for photoisomerization and photodissociation in a fluoroethylene derivative
19.02.2009OVeronica LeyvaA mechanistic insight in the light-induced hydrogen transfer process of the ortho-Nitrobenzaldehyde
17.02.2009ODr. Marta ŁabudaNon-adiabatic ultrafast dynamics of the S3+-H collision. A time-dependent picture of the electronic charge.
10.02.2009OProf. Dr. L. Gonzálezorganisational matters
03.02.2009ODaniel KinzelPhotoisomerisation vs. Photodissocitation of a Chiral Olefin
27.01.2009ODr. Marta ŁabudaCollision Induced Nonadiabatic Wave Packet Dynamics in S3+-H Systems
13.01.2009ODaniel EscuderoPhotochemical Studies on Ru and Ir Polypyridyl Complexes
16.12.2008OXmas Party
09.12.2008ODr. Gerrit Groenhof
MPI for Biophysical Chemistry Göttingen
Shedding light on photochemical reactions: Computer simulation as a tool for time-resolved spectroscopy
09.12.2008ORicardo MatuteConformational Analysis of the Pr form of Pytochrome Bilins
02.12.2008ODr. Ines CorralAnthracene and benzene endoperoxides. Mission: unravelling their photochemistry.
25.11.2008ODr. Henk Fidder
(Freie Universität Berlin)
The photochemistry of Anthracene-9,10-endoperoxide
25.11.2008OStephan KupferFluor-phenyl-antracene-9,10-endoperoxides
18.11.2008OVeronica LeyvaA computational insight in the hydrogen transfer mechanism of the ortho-Nitrobenzaldehyde
06.11.2008ODr. Ignacio Sola
(Universidad Complutense de Madrid)
From quantum dynamics to quantum control in few quantum steps:
3. Optimal Control knobs and gadgets
05.11.2008ODr. 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
04.11.2008ODr. 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
28.10.2008ODr. Jesús González VázquezThe “dynamical” searching for reduced hamiltonian in thymine
18.07.2008ODr. Julien Guthmuller (Belgium)Simulation of absorption and resonance Raman spectra including vibronic effects.
15.07.2008ODr. Marta ŁabudaNon-adiabatic ultrafast dynamics of the S3++H collision. A time-dependent picture of the electronic charge.
08.07.2008OVeronica LeyvaA computational insight in the hydrogen transfer mechanism of the ortho-Nitrobenzaldehyde.
08.07.2008ODoreen MollenhauerMultiple photodissociation mechanisms of Anthracene-9,10-endoperoxide
01.07.2008ORicardo MatuteComputational Study of the mechanism involved in the phytochrome process
24.06.2008ODr. Sergei Vyboishchikov, Universitat de Girona, SpainTheoretical studies of weak Si···H interactions
06.06.2008ODaniel KinzelA theoretical study of the thermal rearrangement of cis- and trans-pinane
03.06.2008ODr. Frank von Horsten, Uni KielReduced dimensional quantum dynamics using a numerical kinetic energy operator
27.05.2008ODaniel EscuderoPhotochemical studies on Ru polypyridyl complexes: Towards the profit of sun light.
20.05.2008OProf. Alfred Fahr (FSU Jena) and Jaap van HartenHow to write a world-class paper? (HS 4, Physics, Helmholtzweg 5)
13.05.2008OGuillermo Perez-HernandezAn ab initio approach to molecular rotors
06.05.2008OGuillermo Perez-HernandezSome insights into MOLCAS
06.05.2008OVeronica LeyvaMOLCAS Workshop, Lund 2008
29.04.2008ODr. Benjamin Dietzek (IPC, Jena)Control of Isomerization of Pseudocyanine
29.04.2008ODr. Ines CorralPhotoinduced singlet oxygen generation in endoperoxides and phthalocyanines. A mechanistic insight.
25.04.2008OAcademic Weekend
22.04.2008OShireen Alfallah (AlQuds, Palestine)Solvent effects on Conical Intersections (Photochemistry of Cyclopentadienyl 1,4-dihydropyridine (CPDHP))
15.04.2008OProf. Dr. Leticia Gonzálezorganisational matters
04.02.2008ODr. Jesus González VázquezPhotodissociation of difluoroethylenes. A story of conical intersections and its control
28.01.2008OVeronica LeyvaAn attempt to understand the reactivity of ortho-Nitrobenzaldehyde
21.01.2008ODoreen MollenhauerInvestigation of the Singlet Oxygen Generation in the photosensitizer Anthracene-9,10,Endoperoxide
14.01.2008ODr. Beate BussemerElectronic properties of neutral and charged dyes in the channels of Zeolite L
17.12.2007Obeen dropped
10.12.2007OMasmoor Bangesh (AG Plass)Vanadium Haloperoxidases, Structure and Mechanism
03.12.2007OGuillermo Pérez HernándezThe spectral method time-dependent quantum dynamics of FHF-, potential energy surface, vibrational eigenfunctions and infra-red spectrum
26.11.2007ODr. Marta ŁabudaCharge transfer process in ion/biomolecule collisions. Wave packet dynamics simulations. C2+-Uracil as a case study.
12.11.2007OOrganizational stuff
05.11.2007ODaniel EscuderoAnion-Pi interactions
29.10.2007ODiniz SenaClimbing the potential ladder towards dissociation
22.10.2007ODr. Werner Fudickar, Universität PotsdamUncommon Applications of Singlet Oxygen Chemistry Lithography and Molecular Switches