Hauptinhalt

Previous seminars:

2022, Jun. 14 Dr. Philipp Harbach Merck KGaA, Darmstadt, Germany Digitizing Chemistry
2022, May 31 Prof. Martin Rahm Chalmers University Gothenburg, Sweden A Different Take on Atomic Charge, Energy and Electronegativity
2022, May 24 Dr. Martin Brehm Martin‑Luther‑University Halle‑Wittenberg, Germany Computing Bulk Phase Vibrational Spectra from ab initio Molecular Dynamics Simulations
2022, May 18 Prof. Oliver Kühn
Prof. Johannes Kästner
Prof. Bernd Engels
Prof. Irene Burghardt
University of Rostock, Germany
University of Stuttgart, Germany
University of Würzburg, Germany
University of Frankfurt, Germany
Mini symposium: New trends in theoretical chemistry
2022, May 17 Prof. Shirin Faraji University of Groningen, Netherlands Database accelerated on‑the‑fly hybrid quantum/classical dynamics
2022, May 3 Prof. Carolin König Leibniz University Hannover, Germany Tailored computational spectroscopy: A virtual magnifying glass for spectroscopic signatures
2022, Feb. 8 Prof. Michael Römelt Humboldt‑University Berlin, Germany Quantum chemistry for complex molecular systems
2022, Feb. 1 Prof. Jeremy Richardson ETH Zürich, Switzerland Bending the rules of classical mechanics to simulate quantum dynamics
2022, Jan. 25 Dr. Philipp Pleßow KIT Karlsruhe, Germany Computational Investigation of Metal/Support Interaction and Zeolite Catalysis
2022, Jan. 18 Dr. Benjamin Stickler University Duisburg Essen, Germany Conformer selection and enantiomer superpositions from matter‑wave interference
2022, Jan. 11 Prof. Peifeng Su Xiamen University,  China Energy decomposition analysis methods for complex systems
2020, Jul. 7 Dr. Mahdi Shirazi TU Eindhoven, Netherlands Multiscale modelling of atomic layer deposition
2020, Jun. 30 Dr. Daniel Hernangómez‑Pérez Weizmann Institute, Israel Polaronic effects of pentacene on NaCl films
2020, Jun. 16 Dr. Dorothea Golze Aalto University, Finland Accurate XPS and XAS spectra from GW‑based methods
2020, Jun. 9 Dr. Paul Jerabek Helmholtz‑Zentrum Geesthacht, Germany From Superheavies to Hydrogen or There and Back Again
2020, Jun. 2 Dr. Yuki Nagata MPI Mainz, Germany Molecular modeling of water and ice surface through sum‑frequency generation spectroscopy
2020, May 26 Prof. Vera Krewald TU Darmstadt, Germany Electronic Structure Analysis of Molecular Complexes for Nitrogen Photoactivation
2020, Jan. 21 Prof. Dr. Stefanie Gräfe University of Jena, Germany Quantum chemistry and dynamics in strong(er) light fields
2019, Dec. 17 Prof. Burkhard Fricke
Prof. Eugen Schwarz
Prof. Pekka Pyykkö
University of Kassel, Germany
University of Siegen, Germany
University of Helsinki, Finland
Symposium, closing the International Year of the Periodic System
2019, Dec. 10 Prof. Dr. Reinhard Maurer University of Warwick, UK Computational insights into light- and electron‑driven chemistry at surfaces (jointly with SFB 1083)
2019, Nov. 12 Dr. Tristan Bereau MPI Mainz, Germany Soft‑matter simulations in the data‑driven era
2019, Nov. 5 Dr. Stella Stopkowicz University of Mainz, Germany Electronic structure in strong magnetic fields
2019, Oct. 29 Prof. Dr. Felix Studt KIT Karlsruhe, Germany The use of computations in zeolite catalysis: The methanol‑to‑olefins process
2019, Jul. 16 Prof. Prasad V. Bharatam National Institute of Pharmaceutical Education and Research, Dep. of Medicinal Chemistry, Punjab/Indien Divalent N(I) compounds: Medicinal and Catalytic applications
2019, Jun. 4 PD Dr. Stefan Knecht ETH Zürich, Switzerland Probing the chemistry of heavy elements with quantum chemical methods: from concepts to molecular properties
2019, May 21 Prof. Dr. Daniel Boese University Graz, Austria Intermolecular interactions: molecules, surfaces and molecular crystals
2019, May 14 Dr. Stella Stopkowicz Johannes‑Gutenberg‑University Mainz, Germany Electronic structure in strong magnetic fields
2019, Apr. 24 Prof. Dr. Pavel Jungwirth Czech Academy of Sciences, Prague, Czech Republic Probing solvated electrons by explosive as well as non‑explosive experiments and simulations (TCK and GDCh)
2019, Mar. 22 M.Sc. Dean Smith Goethe‑Universität Frankfurt, Germany Exciton Dynamics in Semi‑Conducting Polymers Studied by a Statistical Ehrenfest‑Langevin Approach
2019, Feb. 12 Prof. Dr. Robert Franke Evonik Performance Materials GmbH, Marl, Germany Why is computational chemistry needed in the chemical industry?
2019, Feb. 11 Prof. Dr. Laurence Barron University of Glasgow, United Kingdom Symmetry and Chirality: where Physics Shakes Hands with Chemistry and Biology (virtual ELCH Colloquium at University of Kassel, Germany)
2019, Jan. 22 Prof. Sandra Luber ETH Zürich, Switzerland Recent advances in computational spectroscopy and catalysis
2019, Jan. 16 Jun.‑Prof. Dr. Bettina Keller FU Berlin, Germany Multiscale models of complex molecular dynamics
2018, Dec. 18 Dr. Thomas Jagau Ludwig‑Maximilians‑University Munich, Germany Non‑Hermitian Quantum Mechanics – Theoretical Chemistry of Electronic Resonances
2018, Dec. 12 Prof. Dr. Paul‑Gerhard Reinhard Friedrich‑Alexander‑Universität Erlangen‑Nürnberg, Germany Density functionals in nuclear physics – calibration and error estimate
2018, Jul 3 Prof. Florian Gebhard Philipps‑University of Marburg, Germany Electronic excitations in poly‑(di)‑acetylenes: DMRG results for the Peierls‑Hubbard‑Ohno model
2018, Jun 12 Ass.‑Prof. Susmita De Cochin University of Science and Technology, Kerala, India Roles of Different Amino‑acid Residues Towards Binding and Selective Transport of K+‑ion Through KcsA K+‑ion Channel
2018, Jun 5 Prof. Raj Kumar Bansal IIS University Mansarovar, Jaipur, India Synergy between computational and experimental results
2018, May 29 Dr. Matthias Lein Victoria University of Wellington, New Zealand A Free Energy Decomposition Analysis
2018, May 15 Ass.‑Prof. Avni Berisha University of Pristina, Kosovo Theoretical insights toward the understanding of the spontaneous modification of gold by aryldiazonium salts
2018, May 8 Dr. Tao Yang Philipps‑University of Marburg, Germany Bonding Analysis of N‑Oxides and Phosphane Oxides R3EO (E = N, P; R = H, F, Cl, Me, Ph) and Octacarbonyl Anion Complexes [TM(CO)8] – (TM = Sc, Y, La)
2018, Apr. 24 Julius Hornung Technical University München, Germany Hume‑Rothery inspired Bimetallic Clusters: Organometallic Chemistry at the Borderline between Molecular Compounds and Intermetallic Solid State Phases
2018, Apr. 23 Prof. Peter Schwerdtfeger Massey University, New Zealand From Kissing Hard Spheres to Lennard‑Jones Like Clusters
2018, Apr. 17 Dr. Oldamur Hollóczki University of Bonn, Germany Are there carbenes in N‑heterocyclic carbene organocatalysis?”
2018, Feb. 5 Dr. Christoph Loschen Cosmologic GmbH & Co.KG, Leverkusen, Germany Computational Chemistry in industrieller Forschung & Entwicklung am Beispiel von COSMO‑RS
2018, Jan. 23 Prof. Christian Heiliger Justus‐Liebig‐University Gießen, Germany Ab initio description of spin‑dependent electron transport in nanostructures
2018, Jan. 16 Prof. Sandra Luber University of Zürich, Switzerland Recent advances in catalysis and vibrational spectroscopy
2017, Dec. 19 Dr. Jean‑Christophe Tremblay FU Berlin, Germany Imaging Ultrafast Correlated Electron Dynamics in Molecules and Nanostructures
2017, Dec. 13 Prof. Evert‑Jan Baerends University of Amsterdam, Netherlands On the lengths and character of chemical bonds. Kinetic energy and potential energy as signatures of diversity (Hellmann Lecture with GDCh)
2017, Dec. 5 Dr. Elke Pahl Massey University, New Zealand Phase Transitions in Nanoclusters and Extended Systems
2017, Nov. 28 Prof. Georg Jansen University Duisburg‑Essen, Germany Theory and computation of intermolecular interactions
2017, Nov. 14 Prof. Andrei Tchougreeff RWTH Aachen, Germany and Russian Academy of Science, Moscow, Russia Deductive Molecular Mechanics: from numerical efficiency to general statements
2017, Nov. 7 Prof. Martin Head‑Gordon University of Berkeley, USA Variational energy decomposition analysis for understanding chemical bonds and non‑bonded interactions from density functional theory calculations
2017, Oct. 24 Prof. Horst Schmidt‑Böcking University of Frankfurt, Germany Heisenberg's uncertainty relationship revisited – limits of measurement accuracy in the quantum world
2017, Jun. 27 Dr. Olga Smirnova Max–Born Institut Berlin, Germany Looking inside chiral molecules at ultrafast time scales
2017, May 30 Ass. Prof. Dr. Joonsuk Huh Sungkyunkwan University, Korea Quantum simulation of molecular spectroscopy
2017, May 23 Prof. Dr. Volker Engel University of Würzburg, Germany Signatures of vibronic dynamics
2017, May 16 Dr. Marc Raupach SCM Amsterdam, Netherlands Swan song on time‑dependent current density functional theory for extended systems
2017, Apr. 28 Dr. Samuel Dawkins University of Kassel, Germany Single‑ion heat engine
2017, Jan. 31 Prof. Doreen Mollenhauer Justus‐Liebig‐University Gießen, Germany Towards Understanding Lithium‑Ion Batteries at Atomistic Level
2017, Jan 26 Prof. Andreas Görling University of Erlangen Nürnberg, Germany Orbital‐free DFT (jointly with SFB1083)
2017, Jan. 24 Prof. Hendrik Zipse Ludwig‑Maximilians‑University Munich, Germany The Silylation of Alkohols
2017, Jan. 17 Dr. Eva Rauls University of Paderborn, Germany Free‐base Corroles on Ag(111) – Measuring and Modelling of On‐surface Structural Transformations
2017, Jan. 10 Prof. Angel Martin Pendas University of Oviedo, Spain Intrinsic bond energies: A real space point of view
2016, Dec. 6 Dr. Annika Bande FU Berlin, Germany Electrons moving on new paths: Electron Dynamics of Ultrafast Energy Transfer Processes
2016, Nov. 29 Prof. Johannes Neugebauer University of Münster, Germany in Quantum Dots
2016, Nov. 22 Prof. Tobias Schwabe University of Hamburg, Germany About dispersion, electronic excitations, and polarizable embedding
2016, Nov. 15 Ass. Prof. Cina Foroutan‑Nejad Masaryk University, Brno, Czech Republic Chemistry in the presence of an external electric field
2016, Jul. 26 Dr. Lukas Hammerschmidt Massey University, New Zealand Tackling Accuracy and Systematic Difficulties in Calculating Surface Energies
2016, Jul. 12 Prof. Michael Dolg University of Cologne, Germany Unusual electronic structure of some cerium compounds and ambiguous cerium oxidation state assignments
2016, Jul. 11 Prof. Catharine Esterhuysen University Stellenbosch, South Africa Gold as a Lewis Base
2016, Jun. 28 Prof. Thomas Kühne University of Paderborn, Germany The name is bond – Hydrogen bond
2016, Jun. 28 Prof. Tiow‑Gan Ong Academia Sinica Taipei, Taiwan Main Group Chemistry and Catalysis through Synthesis of Carbodicarbene (TCK and OCK)
2016, Jun. 21 Prof. Reinhard Noack Philipps University of Marburg, Germany Density Matrix Renormalization Group and other Entanglement‑based Methods Applied to Quantum Chemistry
2016, Jun. 14 Jun.‑Prof. Thomas Körzdörfer University of Potsdam, Germany Calculating UPS spectra from first principles – a challenge for theory
2016, May 17 Prof. Thomas Stöhlker GSI Darmstadt, Germany Exploring Matter in Extreme Electromagnetic Fields
2016, May 3 Prof. Francesco Montalenti University of Milan, Italy Continuum modeling of heteroepitaxial growth (TCK + GRK 1782)
2016, Apr. 19 Prof. Thomas Heine University of Leipzig, Germany Rational Computational Materials Design using Quantum Confinement
2016, Feb. 9 Phil Rosenow Philipps University of Marburg, Germany PhD results
2016, Feb. 2 PD Dr. Udo Hoeweler CHEOPS Molecular Modeling, Altenberge, Germany The Ella Cinder Technique – Molecular Modeling in a Commercial Setting
2016, Jan. 26 Prof. Joachim Sauer Humboldt‑University Berlin, Germany Ab initio free energy calculations with chemical accuracy for large chemical systems
2016, Jan. 19 Prof. Matthias Bickelhaupt Frije Universiteit Amsterdam, Netherlands Hypervalence, Carbon, and the Frozen SN2 Transition State
2016, Jan. 12 Prof. Peter Saalfrank University of Potsdam, Germany Non‑adiabatic dynamics at surfaces (jointly with SFB 1083)
2016, Jan. 12 B.Sc. Anna‑Katharina Hansmann Philipps University of Marburg, Germany MSc thesis results
2015, Dec. 15 Jun.‑Prof. Martin Korth University of Ulm, Germany Molecular materials for electrochemical energy storage
2015, Dec. 9 Prof. Pekka Pyykkö University of Helsinki, Finland Hellmann Lecture: Relativistic effects in heavy‑element chemistry (jointly with GDCh)
2015, Dec. 4 Prof. Shridhar Gadre IIT Kanpur, India Molecular electrostatics: a topographical viewpoint
2015, Dec. 1 Prof. Christoph van Wüllen University of Kaiserslautern, Germany How can one improve Single Molecule Magnets? Quantum chemical modelling of SMMs with „heavy“ and „light“ metal centers
2015, Nov. 25 Prof. Christoph Jacob University of Braunschweig, Germany Density‐Functional Theory for Complex Chemical Systems
2015, Nov. 12 Prof. Alexey Timoshkin St. Petersburg State University, Russia Donor‐acceptor complexes of inorganic analogs of benzene: stability and reactivity
2015, Aug. 4 Dr. Li‑Ming Yang Jakobs University of Bremen, Germany Electronic structure calculations on planar molecules, 2D sheets, and framework materials
2015, Jul. 20 Prof. Robert Evarestov St. Petersburg State University, Russia From Nanolayer to Nanotube: Zone Folding Approach
2015, Jul. 17 Prof. Vladimir Shabaev Fock Institute of Physics, St. Petersburg State University, Russia Relativistic theory of the nuclear recoil effect in atoms
2015, Jul. 14 Dr. Remco Havenith University of Groningen, Netherlands Non‐orthogonal configuration interaction for the calculation of electronic couplings
2015, Jul. 7 Prof. Beate Paulus University of Berlin, Germany Theoretical material and surface science: From method development to applications
2015, Jun. 12 Prof. Peter Gill Australian National University, Australia MP2[V]: A simple approximation to second‐order Møller‐Plesset perturbation theory
2015, Jun. 9 Prof. Friedhelm Bechstedt University of Jena, Germany Quasiparticle and pair excitations: Influence of dynamical screening, free carriers and defects
2015, May 12 Prof. Guntram Rauhut University of Stuttgart, Germany Calculation of photoelectron spectra from anharmonic vibrational wavefunctions
2015, May 7 Prof. Jörg Neugebauer MPI Düsseldorf, Germany Ab initio thermodynamics: A novel route to design materials on the computer
2015, May 2 Prof. Max Holthausen University of Frankfurt, Germany A fresh look at the chemistry of perchlorosilanes: Plasma chemistry and unexpected
reactivity from a quantum chemical perspective
2015, April 21 Prof. Clemence Corminboeuf ETH Lausanne, Switzerland Quantification and analysis of intra‐ and intermolecular phenomena
2015, Jan. 27 Prof. Benoit Braida Université Pierre et Marie Curie Paris, France A valence bond / quantum monte carlo study of „pancake bonding”
2015, Jan. 20 Prof. Richard Dronskowski RWTH Aachen, Germany Solid‐state chemical bonding from local orbitals and plane waves
2015, Jan. 13 Dr. Marc Raupach Philipps University of Marburg, Germany PhD results
2014, Dec. 16 Dr. Yiying Zheng MPI Mülheim, Germany Theoretical investigation on the reaction mechanism of some typical green chemistry catalysts
2014, Dec. 12 Prof. Ashoka Samuelson Indian Institute of Science, Bangalore, India Targeted anti‐cancer metal complexes
2014, Dec. 12 Prof. Ashoka Samuelson Indian Institute of Science, Bangalore Targeted Anti‐cancer Metal Complexes
2014, Dec. 9 Anne Nierobisch Philipps University of Marburg, Germany TC‑FPR
2014, Dec. 5 Dr. Simon Elliott University College Cork, UK A new picture of thin film deposition through atomic‐scale simulation
2014, Dec. 2 Prof. Clemence Corminboeuf EPF Lausanne, Switzerland Quantification and analysis of intra‐ and intermolecular phenomena
2014, Jul. 17 Prof. Reinhold Fink University of Tübingen, Germany New perturbation theories for electronic structure calculations with ``optimized´´ wave functions
2014, Jul. 8 Prof. Karsten Reuter Technische Universität München, Germany From Electrons to the Reactor: Multiscale Modeling of Catalytic
Processes
2014, Jun. 24 Dr. Mariusz Mitoraj Jagiellonian University, Poland From Organometallic Compounds to Weakly Interacting Systems – Bonding Description Based on the Combined Charge and Energy Decomposition Scheme (ETS‑NOCV)
2014, Jun. 18 Prof. Masahiro Ehara Institute of Molecular Science, Okazaki, Japan Unique heterogeneous catalysis with metal nanoclusters
2014, Jun. 18 Prof. Francesc Illas University of Barcelona, Spain Towards first principles modeling of realistic systems in
heterogeneous catalysis: Two recent examples

Seminar on Electronic Structure and Quantum Chemistry (at TU Darmstadt, jointly with FIAS)

2014, Mar. 26 Tobias Pfeiffer TU Darmstadt, Germany Theoretical description of orientation in molecular scattering experiments
2013, Nov. 6 Oxana Upir TU Darmstadt, Germany Bond dissociation energies of MCH2+
2013, Sep. 10 Marvin Bernhardt TU Darmstadt, Germany Continuous Chirality Measure and Vibrational Circular Dichroism
2013, Jul. 18 Dr. Ansgar Schäfer BASF, Ludwigshafen, Germany Quantum Chemistry @ BASF – Modeling from Atoms to Materials and Processes
2013, Jul. 10 Dr. Marianne Engeser Kekulé‑Institute for Organic Chemistry and Biochemistry, University of Bonn, Germany Enamine radical cations in solution and the gas phase
2013, Jun. 5 Priv.‑Doz. Dr. María Belén Ruiz Ruiz Institute for Theoretical Chemistry, University of Erlangen‑Nuremberg, Germany Accurate Hylleraas‑CI wave functions for the atomic effect in the nuclear β‑decay of the Li atom
2013, May 28 Prof. Dr. Christiane Koch Theoretical Physics, University of Kassel, Germany Coherent Control of Photoassociation: Opportunities and Fundamental Limits
2013, Apr. 17 Dr. Dominik Kröner Institute of Chemistry, University of Potsdam, Germany Distinction and Switching of Molecular Chirality by Laser Pulses
2013, Jan. 16 Dr. Anastasia Borschevsky Helmholtz Institute Mainz, Germany Benchmark Calculations of Atomic Properties of the Superheavy Elements
2012, Dec. 19 B.Sc. Sebastian Marquardt TU Darmstadt, Germany Towards Meitner‑Auger Transitions in Molecules
2012, Dec. 12 Prof. Dr. Hermann Stoll Institute for Theoretical Chemistry, University of Stuttgart, Germany Local increments for solids
2012, Nov. 28 Quantum Chemistry and Theoretical Organic Chemistry group TU Darmstadt, Germany Project overview
2012, Oct. 24 Prof. Dr. P.C. Mishra Department of Physics, Banaras Hindu University, Varanasi, India Properties of polycyclic aromatic hydrocarbons as finite size models of graphene and graphene nanoribbons
2012, Oct. 17 Oxana Upir TU Darmstadt, Germany Performance Evaluation and Optimization of Tandem Mass Spectrometry for Middle‑Down Proteomics
2012, Oct. 16 Dr. Olga Malkina Institute of Inorganic Chemistry, Slovak Academy of Science, Bratislava, Slovakia Visualization of NMR spin‑spin coupling pathways
2012, Oct. 16 Dr. Vladimir Malkin Institute of Inorganic Chemistry, Slovak Academy of Science, Bratislava, Slovakia Relativistic calculations of NMR and EPR parameters
2012, Jul. 11 Prof. Dr. Robert Franke Evonik Industries, Marl, Germany Computational Chemistry in Industrial Research
2012, May 31 Prof. Dr. Dr. h.c. mult. Mieczyslaw Makosza Institute of Organic Chemistry, Polish Academy of Science, Warsaw, Poland Nucleophilic Substitution of Hydrogen in Electron‑Deficient Arenes. Missing Part of the Aromatic Substitution Puzzle
2012, May 23 M. Sc. Evgeny Grigoryev Southern Federal University, Rostov‑on‑Don, Russia Theoretical investigation of ring‑opening reactions of 1‑methyl‑1‑benzyl‑2‑benzoxymethyl aziridine or azetidine derivatives
2012, Jan. 12 Daniel A. Götz TU Darmstadt, Germany Core‑valence electron correlation in explicitly correlated F12 methods
2012, Jan. 11 Dr. Ralf Tonner Chemistry Department, University of Marburg, Germany Surfaces and Solids – Adsorption Studies and Spectroscopy at Metals, Semiconductors and Molecular Crystals with Periodic DFT Methods
2011, Nov. 9 Dr. Behnam Nikoobakht Institute for Theoretical Chemistry, University of Heidelberg, Germany Efficient computation of adiabatic populations in multi‑mode Jahn‑Teller systems through the use of effective vibrational modes
2011, Oct. 19 Dr. Volker Blum Theory Department, Fritz Haber Institute, Berlin, Germany Capturing large systems with first principles: Pushing some limits of electronic structure theory for peptides and surfaces
2011, Jul. 29 Prof. Dr. Victor V. Flambaum Department of Theoretical Physics, University of New South Wales, Sydney, Australia Time and parity violation in atoms and molecules
2011, Jun. 29 Prof. Dr. Igor Mishustin Frankfurt Institute for Advanced Studies, Johann‑Wolfgang‑Goethe University, Germany Nuclear fragmentation reactions: from basic research to medical applications
2011, Jun. 27 Prof. Dr. Mikhail Kozlov Petersburg Nuclear Physics Institute, Russian Academy of Science, Russia Molecules to test variation of fundamental constants in astrophysics
2011, Jun. 22 Prof. Dr. Peter Schwerdtfeger Centre for Theoretical Chemistry and Physics, The New Zealand Institute for Advanced Study, Massey University Auckland, New Zealand The Pseudopotential Approximation
2011, Jun. 1 Dipl.‑Ing. Urban Rohrmann Eduard‑Zintl‑Institute, TU Darmstadt, Germany Combined beam deflection and DFT studies of neutral clusters: Investigation of electronic and geometric structure
2011, May 25 Prof. Dr. Guntram Rauhut Institute for Theoretical Chemistry, University of Stuttgart, Germany Accurate vibrational spectra obtained from vibrational multi‑configuration self‑consistent field theory
2011, May 18 Prof. Dr. Christoph Düllmann Institute for Nuclear Chemistry, Johannes Gutenberg University, Mainz, Germany and Nuclear Chemistry, Gesellschaft für Schwerionenforschung, Darmstadt, Germany Superheavy Element Research at GSI
2011, May 11 Prof. Dr. Steven Hoekstra Kernfysisch Versneller Instituut (KVI), University of Groningen, The Netherlands Deceleration and trapping of heavy diatomic molecules for precision tests of fundamental symmetries
2011, May 4 Prof. Dr. Stephan Fritzsche Gesellschaft für Schwerionenforschung, Darmstadt, Germany and Physical Institute, University of Heidelberg, Germany and Finnish Academy at Oulu University, Finland How well do we understand the electronic structure and properties of free atoms?
2011, Apr. 20 Prof. Dr. Achim Schwenk Institute for Nuclear Physics, TU Darmstadt, Germany Structure of neutron‑rich systems and universal properties
2011, Jan. 17 Hauke Westemeier Chemistry Department, University of Marburg, Germany Reaction mechanism of a palladium catalysed reduction of azo‑compounds
2010, Nov. 10 Prof. Dr. Laszlo von Szentpály Institute for Theoretical Chemistry, University of Stuttgart, Germany From Electronegativity and Hardness to Dianion Stability and a Universal Potential Energy Curve: the Roles of Pair Interaction Correction
2010, Oct. 6 Dr. Lotje Wansbeek Kernfysisch Versneller Instituut (KVI), University of Groningen, The Netherlands Atomic parity violation in a single trapped radium ion
2010, Sep. 6 Prof. Dr. Yitzhak Apeloig Department of Chemistry, Israel Institute of Technology (TECHNION), Haifa, Israel Recent Studies of Low‑Coordination Silicon Compounds. Multiple Bonds, Metallosilanes (Silyl Anions) and Silyl Radicals
2010, Jul. 14 Joonsuk Huh Clemens‑Schöpf Institute, TU Darmstadt, Germany and Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe University, Germany Time‑independent cumulant expansion: Temperature dependent effective Huang‑Rhys factor and electron transfer theory for large molecular systems
2010, Jun. 9 Dr. Yunlong Xiao Clemens‑Schöpf Institute, TU Darmstadt, Germany and Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe University, Germany Four component calculation for NMR shielding
2010, May 26 Sascha Brück Clemens‑Schöpf Institute, TU Darmstadt, Germany Analytic derivatives for molecular parity violation
2010, May 19 Dr. Yuanyuan Zhao Clemens‑Schöpf Institute, TU Darmstadt, Germany High level ab initio benchmark calculations of ionic liquids
2010, May 7 Sebastian Marquardt TU Darmstadt, Germany Towards an accurate description of aurophilicity in generalized gradient approximations in Density Functional Theory
2010, Apr. 28 Dr. Timur Isaev Clemens‑Schöpf Institute, TU Darmstadt, Germany Direct laser cooling of di- and polyatomic molecules
2010, Apr. 22 Prof. Dr. W. H. Eugen Schwarz University of Siegen, Germany The Scientific Basis of the Periodic System Cannot be Found in the Textbooks
2010, Mar 31 Andrey A. Mukhanov Ivanovo State University of Chemistry and Technology, Ivanovo, Russia Ab initio study of some first row transition metals fluorides structures

Seminar on Electronic Structure and Quantum Chemistry (at FIAS, University of Frankfurt, jointly with Prof. Max Holthausen and Prof. Andreas Dreuw)

2009, Aug. 31 Prof. Dr. Wenjian Liu Institute for Theoretical and Computational Chemistry, Peking University, Beijing, P. R. China Relativistic Theory for NMR Parameters: New Developments and Perspectives
2009, Jul. 15 Prof. Dr. Daniel Crawford Department of Chemistry, Virginia Polytechnic Institute and State University, United States of America Quantum Chemical Studies of the Optical Properties of Chiral Molecules
2009, Jun. 17 Prof. Dr. Tim Clark Department of Chemistry and Pharmacy, Computer‑Chemistry‑Center, Friedrich‑Alexander‑University of Erlangen‑Nuremberg, Germany Soft Matter – Structure, Stability and Electronic Properties
2009, Jun. 03 Prof. Dr. Trond Saue Institut de Chimie de Strasbourg, Université Louis Pasteur, France Bending and bonding in heavy water
2009, May 20 Prof. Dr. Jürgen Gauß Institute for Physical Chemistry, Johannes Gutenberg University, Mainz, Germany Perturbative Treatment of Relativistic Effects within Coupled‑Cluster Theory
2009, Feb. 11 Prof. Dr. Jürgen Stohner Institute of Chemistry and Biological Chemistry, ZHAW Zürich University of Applied Sciences, Wädenswil, Switzerland Infrared multiphoton excitation in polyatomic molecules
2009, Jan. 28 Dr. Ioannis Thanopoulos Theoretical and Physical Chemistry Institute, National Hellenic Research Foundation, Athens, Greece Taming Quantum Dynamics by Coherent Light: Theory and Applications
2009, Jan. 14 Prof. Dr. Marcus Elstner Institute for Physical and Theoretical Chemistry, Technical University at Brunswick, Germany QM/MM simulations of charge transfer and excited states properties in biological systems
2008, Dec. 3 PD Dr. Markus Pernpointner Institute for Physical Chemistry, University of Heidelberg, Germany Relativistic Propagators in Quantum Chemistry: Theory and Applications
2008, Nov. 5 Dr. Michael Hanrath Institute for Theoretical Chemistry, University of Cologne, Germany Multi‑Reference Coupled Cluster: Perspectives, Difficulties and Results
2008, Oct. 22 Volker Schmidts Institute for Organic Chemistry and Biochemistry, Technical University of Darmstadt, Germany and Frankfurt Institute for Advanced Studies, Germany Computer assisted analysis of residual dipolar couplings
2008, Jul. 9 Dr. Konrad Koszinowski Department of Chemistry and Biochemistry, Ludwig‑Maximilians‑University Munich, Germany Dynamics of the H + D2 Reaction
2008, Jun. 11 Prof. Dr. Jochen Schirmer Institute for Physical Chemistry, University of Heidelberg, Germany Is time‑dependent density functional theory formally exact? Critique of the formal foundations of TDDFT
2008, Jun. 4 Prof. Dr. Dieter Schuch Frankfurt Institute for Advanced Studies and Institute of Theoretical Physics, Goethe‑University Frankfurt am Main, Germany On the complex relations between different formulations of quantum mechanics
2008, May 21 Prof. Dr. Ralf Ludwig Theoretical and Physical Chemistry, Department of Chemistry, University of Rostock, Germany Understanding the unusual properties of water and ionic liquids
2008, May 14 Robert Manteufel Center for Scientific Computing, Johann Wolfgang Goethe‑University, Germany Density Functional Theory with Exact Exchange: How to speed up band structure calculations
2008, May 7 Dr. Peter Nonnenmann Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe‑University, Germany Simulation of the Complex Häussler‑von‑der‑Malsburg Dynamics
2008, May 6 Prof. Dr. Gernot Frenking Theoretical Chemistry, Chemistry Department, University of Marburg, Germany Molecules with unusual bonding situations: Divalent carbon(0) chemistry, terminal carbon complexes and transition metal compounds with coordination number 12. A challenge for theory and experiment
2008, Apr. 23 Prof. Dr. Christopher J. Cramer Department of Chemistry and Supercomputer Institute, University of Minnesota, United States of America Electronic Structure Challenges Associated with Dioxygen Activation at Mono- and Binuclear Copper Enzyme Site Models
2008, Apr. 16 Dr. Andreas Köhn Institute for Physical Chemistry, Johannes Gutenberg University Mainz, Germany Excitation Energy Transfer in Multi‑Chromophoric Systems: Interplay of Theory and Experiment
2008, Feb. 1 Prof. Dr. Lucas Visscher Theoretical Chemistry, Vrije Universiteit Amsterdam, The Netherlands Seamless computational chemistry: a subsystem DFT approach to multiscale modeling
2008, Jan. 30 Prof. Dr. Oliver Kühn Institute for Physics, University of Rostock, Germany Potential Energy Surfaces for Multidimensional Quantum Dynamics
2008, Jan. 23 Prof. Dr. Alexander Auer Institute for Chemistry, Chemnitz University of Technology, Germany Automatic code generation in electronic structure methods
2008, Jan. 16 Prof. Dr. Maria‑Roser Valenti Institute for Theoretical Physics, Johann Wolfgang Goethe University, Germany On the role of competing interactions in frustrated materials
2007, Dec. 6 Prof. Dr. Per Jensen Theoretical Chemistry, Chemistry Department, University of Wuppertal, Germany Energy Cluster Formation in XH2 and XH3 Molecules
2007, Nov. 21 Dr. Alexander Kuleff Institute for Physical Chemistry, University of Heidelberg, Germany Multielectron wave‑packet propagation for tracing ultrafast electronic processes in real time and space
2007, Nov. 14 Prof. Dr. Guntram Rauhut Institute for Theoretical Chemistry, University of Stuttgart, Germany VSCF theory – the parallel universe
2007, Nov. 12 Prof. Dr. Mikhail Kozlov Petersburg Nuclear Physics Institute, Russian Academy of Science, Russia Search for space‑time variation of the fine structure constant and proton‑to‑electron mass ratio
2007, Nov. 7 HD Dr. Dirk Andrae Theoretical Chemistry, Department of Chemistry, University of Bielefeld, Germany Dendrizymes and Molecular Knots: Challenges for Theory and Experiment
2007, Oct. 26 Prof Dr. Philipp Scherer Institute for Theoretical Physics, Physics Department, Technical University of Munich, Germany Electronic structure calculations for the Reaction Center of Bacterial Photosynthesis
2007, Sep. 21 Prof. Dr. Anatoly V. Titov Petersburg Nuclear Physics Institute, Russian Academy of Science, Russia Relativistic pseudopotentials, restoration techniques and study of P,T‑parity nonconservation effects in heavy‑atom molecules
2007, Aug. 31 Prof. Dr. Wenjian Liu Institute for Theoretical and Computational Chemistry, Peking University, Beijing, P. R. China Relativistic Theory for Magnetic Properties
2007, Aug. 27 Dr. Sergei Vyboishchikov Institut de Química Computacional, Universitat de Girona, Spain Theoretical studies of weak Si···H interactions in organometallic chemistry
2008, Jul. 30 Dr. Nedko Drebov Department of Physical Chemistry, University of Sofia, Bulgaria Magnetic properties of one‑dimensional and two‑dimensional organic systems with intra- and intermolecular exchange interactions
2008, Jul. 27 Dr. Carine Michel Equipe de Chimie Théorique, Université Joseph Fourier, Grenoble, France Metadynamics: a tool for understanding chemical reactivity
2007, Jul. 11 Dr. Ephraim Eliav School of Chemistry, Tel Aviv University, Israel Recent progress in relativistic multi‑root multireference coupled‑cluster approach
2007, Jun. 12 Prof. Dr. Debashis Mukherjee Department of Physical Chemistry, Indian Association for the Cultivation of Science, Kolkata, India Some recent developments of a size‑extensive state‑specific multireference CC theory
2007, Jun. 6 Prof. Dr. Wesley D. Allen Center for Computational Chemistry, University of Georgia, Athens, United States of America State‑Specific Multireference Coupled Cluster Theories
2007, Jun. 4 Prof. Dr. David Avnir Institute of Chemistry, The Hebrew University, Jerusalem, Israel Continuous Symmetry and Chirality Measures
2007, May 23 Prof. Dr. Eberhard Engel Institute for Theoretical Physics, Johann Wolfgang Goethe University, Germany Implicit Exchange‑Correlation Functionals: A Third Generation of Density Functional Theory
2007, May 2 Prof. Dr. Willem M. Klopper Institute of Physical Chemistry, University of Karlsruhe, Germany New developments in R12 methods
2007, Apr. 25 Dr. Valeria Pershina Gesellschaft für Schwerionenforschung, Darmstadt, Germany Theoretical chemistry for chemical identification of the heaviest elements
2007, Feb. 21 Julia Rakow Institute of Inorganic and Analytic Chemistry, Johann Wolfgang Goethe University, Germany Green's function methods for excited states
2007, Feb. 14 Sandor Tüllmann Institute of Inorganic and Analytic Chemistry, Johann Wolfgang Goethe University, Germany Excited states and magnetic properties
2007, Jan. 31 Sophie Nahrwold Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe University, Germany Dynamics at conical intersections
2007, Jan. 24 Hans‑Christian Jankowiak Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe University, Germany Spectroscopy and conical intersections
2006, Jan. 10 Maxim Zakharov Institute of Physical and Theoretical Chemistry, Johann Wolfgang Goethe University, Germany Excited state potential energy surfaces with time‑dependent density functional theory
2006, Dec. 20 Jan Hendrik Starcke Institute of Physical and Theoretical Chemistry, Johann Wolfgang Goethe University, Germany Linear response and equation‑of‑motion methods
2006, Dec. 13 Prof. Dr. Trond Saue Institut de Chimie de Strasbourg, Université Louis Pasteur, France Vacuum polarisation and the variational problem of 4‑component relativistic Hartree‑Fock
2006, Nov. 29 Joonsuk Huh Technical University Munich, Germany Vibronic coupling and electron transfer
2006, Nov. 29 Jürgen Plötner Institute of Physical and Theoretical Chemistry, Johann Wolfgang Goethe University, Germany Conical Intersections: Introduction
2006, Nov. 22 Julia Borowka Institute of Chemistry, Technical University of Berlin, Germany Quantum chemical calculations on the copper(II) catalyzed Michael reaction
2006, Nov. 15 Prof. Dr. Kenso Soai Department of Applied Chemistry, Tokyo University of Science, Japan Asymmetric Autocatalysis and the Origin of Homochirality
2006, Nov. 8 Michael Wormit Institute of Physical and Theoretical Chemistry, Johann Wolfgang Goethe University, Germany Beyond Born‑Oppenheimer
2006, Nov. 1 Guido Laubender Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe University, Germany Born‑Oppenheimer approximation
2006, Oct. 25 Prof. Dr. Christoph van Wüllen Institute of Chemistry, Technical University of Berlin, Germany Relativistic Quantum Chemistry with Two‑Component Spinors
2006, Oct. 18 Dr. Timur A. Isaev Petersburg Nuclear Physics Institute, Russian Academy of Science, Russia Ab initio calculations of P,T‑odd properties in heavy‑atom molecules
2006, Oct. 17 Dr. Dage Sundholm Department of Chemistry, University of Helsinki, Finland Computational studies of alkali‑metal coinage‑metal clusters: photoelectron spectra, structures, and aromaticity
2006, Aug. 16 Dr. Michiko Atsumi Graduate School of Integrated Sciences, Ochanomizu University, Japan Density Functional Theory on Ru(II) complexes used as intercalators in DNA
2006, Jul. 19 Julia Rakow Institute of Inorganic and Analytic Chemistry, Johann Wolfgang Goethe University, Germany From Vector Coupling to Broken Symmetry States
2006, Jul. 12 Jan Hendrik Starcke Institute of Physical and Theoretical Chemistry, Johann Wolfgang Goethe University, Germany Excited state calculations and the influence of doubly excited configurations
2006, Jul. 05 Prof. Dr. Tucker Carrington Département de chimie, Université de Montréal, Canada New ideas for computing vibrational energy levels applied to CH5+
2006, Jun. 21 Michael Wormit Institute of Physical and Theoretical Chemistry, Johann Wolfgang Goethe University, Germany Charge and Energy Transfer in LH2 Complexes of Purple Bacteria – What TDDFT Can Do
2006, Jun. 28 Guido Laubender Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe University, Germany The dream of all football fans: From 1:1 to 10:1
2006, Jun. 14 Prof. Dr. Antonio Rizzo Istituto per i Processi Chimico Fisici, Italian Consiglio Nazionale delle Ricerche, Pisa, Italy Non‑linear properties of chiral systems: Two‑photon circular dichroism, optical Faraday effect and magnetochirality
2006, Jun. 07 Dr. Jason Stuber Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe University, Germany Molecular properties and analytical gradients
2006, May 31 Jürgen Plötner Institute of Physical and Theoretical Chemistry, Johann Wolfgang Goethe University, Germany Solid‑state fluorescence of pigment yellow 101: A conserved molecular property
2006, May 31 Hans‑Christian Jankowiak Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe University, Germany Calculation of branching ratios in NR‑mass spectra using Franck‑Condon profiles
2006, May 17 Dr. Wolfgang Hieringer Institute of Physical and Theoretical Chemistry, Friedrich‑Alexander University Erlangen‑Nuremberg Non‑linear optical properties of molecules by TDDFT calculations
2006, May 03 Sophie Nahrwold Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe University, Germany Calculating parity violating NMR spectra of chiral molecules
2006, Apr. 26 Maxim Zakharov Institute of Physical and Theoretical Chemistry, Johann Wolfgang Goethe University, Germany Influence of the BSSE Effects on the Ground State of H‑bonded Organic Complexes of Photochemical Relevance. Methyl 4‑N,N‑Dimethylaminobenzoate * (H 2O)n, n=1,2 Example.
2006, Feb. 27 Prof. Dr. Jesus M. Ugalde Kimika Fakultatea, Euskal Herriko Unibertsitatea, Donostia, Spain Non‑Born‑Oppenheimer confined molecular hydrogen. Insights from an exactly solvable realistic model
2006, Feb. 15 Dr. Robert Berger Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe University, Germany Density Functional Theory Part 3
2006, Feb. 08 Maxim Zakharov Institute of Physical and Theoretical Chemistry, Johann Wolfgang Goethe University, Germany Density Functional Theory Part 2
2006, Feb. 01 Guido Laubender Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe University, Germany Density Functional Theory Part 1
2006, Jan. 11 Dr. Andreas Dreuw Institute of Physical and Theoretical Chemistry, Johann Wolfgang Goethe University, Germany Møller‑Plesset Perturbation Theory
2005, Dec. 21 Dr. Riccarda Caputo MPI for Polymer Research, Mainz, Germany Adsorption on metal surfaces using density functional theory
2005, Dec. 14 Dr. Jason L. Stuber Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe University, Germany Coupled Cluster Part 2
2005, Dec. 07 Michael Wormit Institute of Physical and Theoretical Chemistry, Johann Wolfgang Goethe University, Germany Coupled Cluster Part 1
2005, Nov. 30 Dr. Jürgen Stohner Institute of Chemistry and Biochemistry, Zürich University of Applied Sciences, Winterthur, Switzerland Parity Violation in Chiral Molecules: Facts and Speculation
2005, Nov. 23 Jan Hendrik Starcke Institute of Physical and Theoretical Chemistry, Johann Wolfgang Goethe University, Germany Configuration Interaction Part 2
2005, Nov. 16 Hans‑Christian Jankowiak Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe University, Germany Configuration Interaction Part 1
2005, Nov. 09 Sophie Nahrwold Frankfurt Institute for Advanced Studies, Johann Wolfgang Goethe University, Germany Hartree‑Fock Part 2
2005, Nov. 02 Jürgen Plötner Institute of Physical and Theoretical Chemistry, Johann Wolfgang Goethe University, Germany Hartree‑Fock Part 1
2005, Aug. 03 Prof. Dr. Kenneth Ruud Department of Chemistry, University of Tromsø, Norway Toward the ab initio calculation of chiroptical properties of large molecules