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Inhalt des Dokuments

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

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