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Quantum Chemistry Colloquia
| Date | Speaker | Thema | |
|---|---|---|---|
| the seminars take place in room C 74 from 14.00-16.00, unless a specific time and location is provided below | |||
| February 2019 | |||
| 2019-02-13 | Dr. Paul Jerabek (Max-Planck-Institut für Kohlenforschung) | Predicting Properties of Elusive Elements | |
| October 2018 | |||
| 2018-10-31 | Sebastian Kraus | Q-Chem and tubIT HPC | |
| 2018-10-24 TBA | Prof. Radek Marek (CEITEC, Brno) | "Paramagnetic Ru(III) complexes and their supramolecular interactions in water by NMR and DFT" | |
| September 2018 | |||
| 2018-09-05 | Prof. Sason Shaik (The Hebrew University of Jerusalem) | "Kinetic Isotope Effect: A Probe of the Reactive Spin-State and the Stereochemistry of the Transition State During Hydrogen Abstraction Reactions of Oxoiron(IV) Complexes and Enzymes." | |
| July 2018 | |||
| 2018-07-25 | Caspar Schattenberg | "Chemical Shifts with Local Hybrid Functionals - A Status Report" | |
| 2018-07-11 | Simon Gückel | "From Ru2C4 to Fe2C4 or from global to local hybrids or This is not a benchmark!" | |
| June 2018 | |||
| 2018-06-06 | Matthias Haasler | "An optimization-routine for new density-functionals" | |
| May 2018 | |||
| 2018-05-23 13.00 | Marc Reimann | "The path to reaction entropies in solution - Part I: a new tool for gas phase entropies" | |
| January 2018 | |||
| 2018-01-03 | Marjan Firouzbakht | "Gas-phase Activation of CO2 and CH4 by Selected Transition-Metal Complexes: Ligand Effects and the Role of the Metal" | |
| December 2017 | |||
| 2017-12-13 | Caspar Schattenberg | "Comparison of D-COSMO-RS to explicit solvent modelling by Born-Oppenheimer MD" | |
| 2017-12-06 | Sebastian Gohr | "Fully relativistic calculations of EPR and paramagnetic NMR parameters for heavy-element compounds" | |
| November 2017 | |||
| 2017-11-15 | Dr. Gerald Hörner | "Take a long road: Spin Crossover in slow motion" | |
| 2017-11-01 | Marc Reimann | "Adsorption of single water molecules on the (0001)-surface of alpha-Al203" | |
| September 2017 | |||
| 2017-09-13 | Prof. Dr. Stephan P. A. Sauer (University of Copenhagen) | "Towards Higher Accuracy in the Calculation of Hyperfine Interaction" | |
| 2017-09-08 | Dr. Stanislav Komorovsky (Institute of Inorganic Chemistry, Slovak Academy of Sciences, Bratislava, Slovakia) | "Recent advances in the calculation of excitation energies in the framework of fully relativistic TDDFT theory." | |
| June 2017 | |||
| 2017-06-13 14.15 | Prof. Dr. Jamal Musaev (Emory University, Atlanta) | "Multi-Disciplinary and Collaborative Efforts toward the Novel Catalyst and Technology Design" | |
| May 2017 | |||
| 2017-05-17 | Prof. Dr. Leo Radom (University of Sydney) | "Adventures in Free Radical Chemistry: A Computational Approach" | |
| 2017-05-12 11.00 | Prof. Dr. Jürgen Schnack (Universität Bielefeld) | "Quasi exact few-body quantum magnetism " | |
| 2017-05-09 | Prof. Dr. Patrick Holland (Yale University) | "Modeling Nitrogenase Intermediates with Hydride and Dinitrogen Complexes of Iron" | |
| January 2017 | |||
| 2017-01-11 | Prof. Jürgen Senker, Thomas Wittmann (Universität Bayreuth) | "Selective host-guest interactions - a solid-state NMR study on functionalised, paramagnetic Cr-MIL-101" | |
| December 2016 | |||
| 2016-12-07 | Dr. Vladimir Malkin, Dr. Olga Malkin (Institute of Inorganic Chemistry / Slovak Academy of Science) | "Visualization of hyperfine-coupling pathways" | |
| September 2016 | |||
| 2016-09-02 10.30 | Dr. Perttu Lantto (University of Oulu, Finland) | “Magnetic resonance modelling in extended systems” | |
| May 2016 | |||
| 2016-05-18 | Prof. Josef Michl (University of Colorado Boulder, USA / Institute of Organic Chemistry and Biochemistry ASCR, Czech Republic) | "Sigma Conjugation, Excitons and Polarons in Oligosilane Chains" | |
| April 2016 | |||
| 2016-04-27 17.00 | Prof. Rodney J. Bartlett (University of Florida, USA) | "The transition to the dark side: making Kohn-Sham DFT give the right answer for the right reason" | |
| 2016-04-20 | Dr. Robert Müller Caspar Schattenberg | "Systematic quantum-chemical studies of formation and water reactivity of molecular model oxide clusters" | |
| 2016-04-06 | Dr. Hendrik Naumann | IT ... | |
| March 2016 | |||
| 2016-03-16 | Prof. Michael Bühl (University of St. Andrews, UK) | "Exploring uranyl chemistry in solution with first-principles molecular dynamics simulations" | |
| January 2016 | |||
| 2016-01-27 | Sören Bock (The University of Western Australia) | "New surface binding groups for molecular conductance measurements" | |
| 2016-01-20 | Dr. Artur Wodyński | "Computational chemistry of the heavy elements: from the NMR spectra parameters to the applied nuclear chemistry. Selected issues." | |
| December2015 | |||
| 2015-12-02 15.00 | Andrea Bertarello (Université de Lyon) | "Paramagnetic metalloproteins with MAS over 100 kHz: NMR finally gets to the metal center" | |
| September 2015 | |||
| 2015-09-09 14.30 | Prof. Sason Shaik (The Hebrew University of Jerusalem) | "Does Carbon Break the Glass Ceiling of Triple Bonding?“ | |
| June 2015 | |||
| 2015-06-17 | Prof. Dage Sundholm (University of Helsinki) | "Computational Studies of Magnetically Induced Current Densities in Molecules" | |
| 2015-06-09 | Prof. Peter Gill (University of Auckland) | "Using Quantum Monte Carlo and wave function methods to improve density functional theory" | |
| May 2015 | |||
| 2015-05-12 | Prof. Eva Zurek (University at Buffalo, USA) | "The Structures of Methylaluminoxane (MAO) in Homogeneous and Heterogeneous Phases" | |
| April 2015 | |||
| 2015-04-29 14.00(-15.00) | Dr. Jana Pavlíková Přecechtělová | "Design of exchange-correlation functionals through the correlation factor approch: from nonempirical to hybrid models" | |
| 2015-04-28 16.00(-18.00) | Prof. Matthias Ernzerhof (Université de Montréal) | "Kekulé formulas, Hückel theory, and Dirac's equation: Combining various concepts to analyse coherent electron transport in conjugated systems" | |
| March 2015 | |||
| 2015-03-03 14.00-15.00 | Prof. Kieron Burke (UC Irvine) | "Systematic approach to density functional approximation" | |
| December 2014 | |||
| 2014-12-17 2014-12-10 | Shadan Ghassemi Tabrizi (Kaupp Group) | TBA | |
| 2014-12-03 | Dr. Gerald Hörner (Grohmann Group, TU) | "The Quest for Long-lived Spin states in Iron(II) complexes. Spin Crossover along Complex Reaction Coordinates" | |
| 2014-12-02 15.00-16.00 | Prof. Dr. Michael Springborg (Physical and Theoretical Chemistry, University of Saarland) | "The Response of Extended Systems to Static Electromagnetic Fields" | |
| November 2014 | |||
| 2014-11-26 | Marjan Firouzbakht (Kaupp Group) | "Mechanistic Investigation of Transition-metal Catalyzed Activation of CO2 in the Gas Phase" | |
| 2014-11-19 | Prof. Martin Kaupp | "Some thoughts on mixed-valence systems and on our current status of local hybrid functionals" | |
| 2014-11-12 | Dr. Hendrik Naumann | IT... | |
| June 2014 | |||
| 2014-06-25 | Roberta Pigliapochi Arobendo Mondal Syed Awais Rouf (Kaupp Group) | "NMR Studies of LiFexMn1-xPO4 Lithium-ion Cathode Materials" "NMR and Paramagnetic Systems" "Paramagnetic chemical shifts in Co(II) pyrazolyborate complexes by first principle computation" | |
| April / May 2014 | |||
| 2014-05-28 2014-05-14 2014-05-07 2014-04-30 2014-04-23 | Prof. Sason Shaik (Hebrew University, Jerusalem) | Minicourse: "Valence Bond Theory: Chemical Reactivity and the Nature of the Chemical Bond" | |
| December 2013 | |||
| 2013-12-11 | Anja Greif (Kaupp Group) | "Uranium Compounds Bust the NMR Spectra" | |
| 2013-12-04 | Sebastian Gohr (Kaupp Group) | (1) "Thermodynamic stability of MgF2 crystals at different HF and H2O partial pressures" (2) "ACEMC - Auckland Crystal Exchange Monte Carlo -for Argon cluster under high pressures (NPT ensemble)" (3) "Pressure dependent stability of CO2" | |
| September 2013 | |||
| 2013-09-18 14.00 | A. Seshaditya (Kaupp Group) | "Exact conditions for density functionals" | |
| July 2013 | |||
| 2013-07-10 14.00 | Johannes Schraut (Kaupp Group) | "Ammonia inhibition of the oxygen-evolving complex of photosystem II - Stalking NH3 in the S2 state cluster" | |
| June 2013 | |||
| 2013-06-26 14.00 | Dr. Jana Precechtelova (Université de Montréal) | "Progress in the Correlation Factor Model" | |
| May 2013 | |||
| 2013-05-29 14.00 | Toni Maier (Kaupp Group) | "TDDFT for Local Hybrid Functionals - The Project begins" | |
| 2013-05-22 14.00 | Prof. Anne-Clemence Corminboeuf (EPFL Lausanne) | "The DFT challenges associated with modeling organic molecular materials" | |
| April 2013 | |||
| 2013-04-24 14.00 | Prof. Juha Vaara (University of Oulu) | "Recent computational studies of NMR parameters" | |
| 2013-04-17 14.00 | Prof. Alexander I. Boldyrev (Utah State University) | "Delocalized Bonding and its Peculiar Consequences in Chemistry" | |
| 2013-04-02 14.00 | Prof. Stephen P. Cramer (UC Davis / Berkeley Lab) | "Spectroscopy & DFT of Nitrogenase - Nature's Haber-Bosch Fischer-Tropsch Catalyst" | |
| March 2013 | |||
| 2013-03-08 13.00 | Prof. Dr. Marcel Swart (Universitat de Girona) | "Spin states of (bio)inorganic systems: successes and pitfalls" | |
| February 2013 | |||