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Inhalt des Dokuments

Quantenchemische Kolloquien

  
Termin
Referent
Thema
Die Seminare finden im Raum C 74 von 14°°-16°° statt, wenn keine anderen Angaben in der Tabelle stehen.
Februar 2019
13.02.2019
Dr. Paul Jerabek
(Max-Planck-Institut für Kohlenforschung)
Predicting Properties of Elusive Elements
Oktober 2018
31.10.2018
Sebastian Kraus
Q-Chem and tubIT HPC
24.10.2018
TBA
Prof. Radek Marek
(CEITEC, Brno)
"Paramagnetic Ru(III) complexes and their supramolecular interactions in water by NMR and DFT"
September 2018
05.09.2018
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."
Juli 2018
25.07.2018
Caspar Schattenberg
"Chemical Shifts with Local Hybrid Functionals - A Status Report"
11.07.2018
Simon Gückel
"From Ru2C4 to Fe2C4 or
from global to local hybrids or
This is not a benchmark!"
Juni 2018
06.06.2018
Matthias Haasler
"An optimization-routine for new density-functionals"
Mai 2018
23.05.2018
13:00
Marc Reimann
"The path to reaction entropies in solution - Part I: a new tool for gas phase entropies"
Januar 2018
03.01.2018
Marjan Firouzbakht
"Gas-phase Activation of CO2 and CH4 by Selected Transition-Metal Complexes: Ligand Effects and the Role of the Metal"
Dezember 2017
13.12.2017
Caspar Schattenberg
"Comparison of D-COSMO-RS to explicit solvent modelling by Born-Oppenheimer MD"
06.12.2017
Sebastian Gohr
"Fully relativistic calculations of EPR and paramagnetic NMR parameters for heavy-element compounds"
November 2017
15.11.2017
Dr. Gerald Hörner
"Take a long road: Spin Crossover in slow motion"
01.11.2017
Marc Reimann
"Adsorption of single water molecules on the (0001)-surface of alpha-Al203"
September 2017
13.09.2017
Prof. Dr. Stephan P. A. Sauer
(University of Copenhagen)

"Towards Higher Accuracy in the Calculation of Hyperfine Interaction"
08.09.2017
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."
Juni 2017
13.06.2017
14:15
Prof. Dr. Jamal Musaev
(Emory University, Atlanta)

"Multi-Disciplinary and Collaborative Efforts toward the Novel Catalyst and Technology Design"
Mai 2017
17.05.2017
Prof. Dr. Leo Radom
(University of Sydney)
"Adventures in Free Radical Chemistry: A Computational Approach"
12.05.2017
11:00
Prof. Dr. Jürgen Schnack
(Universität Bielefeld)

"Quasi exact few-body quantum magnetism "

09.05.2017
Prof. Dr. Patrick Holland
(Yale University)
"Modeling Nitrogenase Intermediates with Hydride and Dinitrogen Complexes of Iron"
Januar 2017
11.01.2017
Prof. Jürgen Senker, Thomas Wittmann
(Universität Bayreuth)
"Selective host-guest interactions - a solid-state NMR study on functionalised, paramagnetic Cr-MIL-101"
Dezember 2016
07.12.2016
Dr. Vladimir Malkin, Dr. Olga  Malkin
(Institute of Inorganic Chemistry / Slovak Academy of Science)
"Visualization of hyperfine-coupling pathways"
September 2016
02.09.2016
10:30
Dr. Perttu Lantto (University of Oulu, Finland)
“Magnetic resonance modelling in extended systems”
Mai 2016
18.05.2016
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

27.04.2016
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"

20.04.2016
Dr. Robert Müller
Caspar Schattenberg
"Systematic quantum-chemical studies of formation and water reactivity of molecular model oxide clusters"
06.04.2016
Dr. Hendrik Naumann
IT ...
März 2016
16.03.2016
Prof. Michael Bühl
(University of St. Andrews, UK)
"Exploring uranyl chemistry in solution with first-principles molecular dynamics simulations"
Januar 2016
27.01.2016
Sören Bock
(The University of Western Australia)
"New surface binding groups for molecular conductance measurements"
20.01.2016
Dr. Artur Wodyński
"Computational chemistry of the heavy elements: from the NMR spectra parameters to the applied nuclear chemistry. Selected issues."
Dezember 2015
02.12.2015
15:00
Andrea Bertarello
(Université de Lyon)

"Paramagnetic metalloproteins with MAS over 100 kHz: NMR finally gets to the metal center"
September 2015
09.09.2015
14:30
Prof. Sason Shaik
(The Hebrew University of Jerusalem)
"Does Carbon Break the Glass Ceiling of Triple Bonding?“
Juni 2015
17.06.2015
Prof. Dage Sundholm
(University of Helsinki)
"Computational Studies of Magnetically Induced Current Densities in Molecules"
09.06.2015
Prof. Peter Gill
(University of Auckland)
"Using Quantum Monte Carlo and wave function methods to improve density functional theory"
Mai 2015
12.05.2015
Prof. Eva Zurek
(University at Buffalo, USA)
"The Structures of Methylaluminoxane (MAO) in Homogeneous and Heterogeneous Phases"
April 2015
29.04.2015
14.00(-15.00)
Dr. Jana Pavlíková Přecechtělová
"Design of exchange-correlation functionals through the correlation factor approch: from nonempirical to hybrid models"
28.04.2015
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"
März 2015
03.03.2015
14.00-15.00
Prof. Kieron Burke
(UC Irvine)
"Systematic approach to density functional approximation"
Dezember 2014
17.12.2014
10.12.2014
Shadan Ghassemi Tabrizi
(AG Kaupp)
TBA
03.12.2014
Dr. Gerald Hörner
(AG Grohmann, TU)
"The Quest for Long-lived Spin states in Iron(II) complexes. Spin Crossover along Complex Reaction Coordinates"
02.12.2014
15.00-17.00
Prof. Dr. Michael Springborg
(Physical and Theoretical Chemistry, University of Saarland)
"The Response of Extended Systems to Static Electromagnetic Fields"
November 2014
26.11.2014
Marjan Firouzbakht
(AG Kaupp)
"Mechanistic Investigation of Transition-metal Catalyzed Activation of CO2 in the Gas Phase"
19.11.2014
Prof. Martin Kaupp
"Some thoughts on mixed-valence systems and on our current status of local hybrid functionals"
12.11.2014
Dr. Hendrik Naumann
IT...
Juni 2014
  
25.06.2014


Roberta Pigliapochi
Arobendo Mondal
Syed Awais Rouf
(AG Kaupp)
"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 / Mai 2014
28.05.2014
14.05.2014
07.05.2014
30.04.2014
23.04.2014
Prof. Sason Shaik
(Hebrew University, Jerusalem)
Minikurs:
"Valence Bond Theory: Chemical Reactivity and the Nature of the Chemical Bond"
Dezember 2013
11.12.2013
14.00
Anja Greif
(AG Kaupp)
"Uranium Compounds Bust the NMR Spectra"
04.12.2013
14.00
Sebastian Gohr
(AG Kaupp)
(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
18.09.2013
14.00
A. Seshaditya
(AG Kaupp)
"Exact conditions for density functionals"
Juli 2013
10.07.2013
14.00
Johannes Schraut
(AG Kaupp)
"Ammonia inhibition of the oxygen-evolving complex of photosystem II - Stalking NH3 in the S2 state cluster"
Juni 2013
26.06.2013
14.00
Dr. Jana Precechtelova (Université de Montréal)
"Progress in the Correlation Factor Model"
Mai 2013
29.05.2013
14.00
Toni Maier
(AG Kaupp)
"TDDFT for Local Hybrid Functionals - The Project begins"
22.05.2013
14.00
Prof. Anne-Clemence Corminboeuf
(EPFL Lausanne)
"The DFT challenges associated with modeling organic molecular materials"
April 2013
24.04.2013
14.00
Prof. Juha Vaara
(University of Oulu)

"Recent computational studies of NMR parameters"
17.04.2013
14.00
Prof. Alexander I. Boldyrev
(Utah State University)

"Delocalized Bonding and its Peculiar Consequences in Chemistry"
02.04.2013
14.00
Prof. Stephen P. Cramer
(UC Davis / Berkeley Lab)
"Spectroscopy & DFT of Nitrogenase - Nature's Haber-Bosch Fischer-Tropsch Catalyst"
März 2013
08.03.2013
13.00
Prof. Dr. Marcel Swart
(Universitat de Girona)
"Spin states of (bio)inorganic systems: successes and pitfalls"
Februar 2013

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