2010 |
22.-23. March 2010
International Workshop "Molecular Modeling and Simulation for Industrial Applications: Physico-Chemical Properties and Processes", Würzburg
Ab initio molecular dynamics simulations applied to associated liquids, mixtures and solutions
14.-19. March 2010
EUCHEM Conference on Molten Salts and Ionic Liquids 2010, Bamberg
Ionic liquids in first-principles molecular dynamics
Elucidating the interaction between anion and cation of imidazolium ionic liquids by means of XPS, NMR and theory
Structure and dynamics in ionic liquids
Hydrogen bonds absent and present in and at ionic liquids
Synthesis and characterization of nitrile-functionalized pyridinium ionic liquids
2009 |
September 2009
S. B. C. Lehmann, C. Spickermann, M. Kohagen, E. Perlt, M. von Domaros, F. Uhlig and B. Kirchner
International Bunsen Discussion Meeting 2009 (Leipzig)
From Water Coordination to Crystallization
A4 PDF-File
September 2009
S. B. C. Lehmann, C. Spickermann, M. Kohagen, E. Perlt, M. von Domaros, F. Uhlig and B. Kirchner
2nd German-Indian Symposium on "Frontiers of Chemistry" 2009 (Leipzig)
From Water Coordination to Crystallization
A4 PDF-File
May/June 2009
B. Kirchner
COIL-3 Cairnes (Australia)
Ionic liquids from theoretical investigations
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March 2009
S. Zahn, J. Thar, C. Spickermann, S. B. C. Lehmann and B. Kirchner
SPP-1191 Annual Meeting 2009 (Bamberg)
Structure, dynamics and forces in ionic liquids
A4 PDF-File
January 2009
W. Reckien, C. Spickermann, S. Zahn, S. B. C. Lehmann, J. Thar, B. Kirchner
Symposium of the SFB 624 (Templates), Bonn
Templateffekte in Lösungsmitteln und unter Zwangsbedingungen
A4 PDF-File
2008 |
November 2008
S. Zahn, J. Thar, C. Spickermann, S. B. C. Lehmann and B. Kirchner
International Bunsen Discussion Meeting – Influence of Ionic Liquids on chemical
and physicochemical reactions (Clausthal–Zellerfeld)
Structure, dynamics and forces in ionic liquids
A4 PDF-File
September 2008
Christian Spickermann, Eva Perlt, Barbara Kirchner
44th Symposium for Theoretical Chemistry 2008, Ramsau am Dachstein
Condensed phase entropies from correlated electronic structure methods
Abstract
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September 2008
S. Zahn, R. Frank and B. Kirchner
44th Symposium for Theoretical Chemistry 2008, Ramsau am Dachstein
Intermolecular forces in ionic liquids
Abstract
September 2008
W. Reckien, B. Kirchner, T. Bredow
44th Symposium for Theoretical Chemistry 2008, Ramsau am Dachstein
Quantum Chemical Investigation of a Hydrogen Bonded Formamide Network on the Ag(111) Surface
Abstract
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September 2008
S. B. C. Lehmann and B. Kirchner
44th Symposium for Theoretical Chemistry 2008, Ramsau am Dachstein
The composition of liquid water: tetrahedral vs. two-fold coordination
Abstract
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September 2008
J. Thar and B. Kirchner
44th Symposium for Theoretical Chemistry 2008, Ramsau am Dachstein
Relativistic all-electron molecular dynamics simulations
Abstract
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August 2008
C. Spickermann and B. Kirchner
20th International Conference on Chemical Thermodynamics ICCT (Warschau/Polen)
From water to ionic liquids - The effect of the degree of association in molecular fluids
Abstract
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August 2008
S. Zahn, J. Thar, C. Spickermann, S. B. C. Lehmann and B. Kirchner
EUCHEM 2008 – Conference on Molten Salts and Ionic Liquids (Kopenhagen)
Structure, dynamics and forces in ionic liquids
Abstract
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Juni 2008
S. Zahn, J. Thar and B. Kirchner
Theoretical studies of ionic liquids (Darmstadt)
Intermolecular forces and structures in ionic liquids
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Juni 2008
B. Kirchner, S. Zahn, J. Thar, C. Spickermann and S. B. C. Lehmann
Antragskolloquium SPP-1191 (Bamberg)
Dynamics and intermolecular forces in ionic liquids from theoretical considarations
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February 2008
W. Reckien, C. Spickermann, T. Bredow, B. Kirchner
NIC-Symposium 2008, Jülich
Supramolecular Chemistry from Supercomputers
A4 PDF-File
2007 |
September 2007
S. Zahn and B. Kirchner
First annual meeting of the SPP 1191 (Bamberg)
Dynamics and intermolecular forces in ionic liquids from theoretical considarations
A4 PDF-File
November 2007
S. Zahn, F. Uhlig, J. Thar, S. B. C. Lehmann, Ch. Spickermann, and B. Kirchner
Eröffnungsveranstaltung der Graduiertenschule der Universität Potsdam: "Chemische Reaktionen in grünen Lösemitteln - nachhaltige Prozesse verstehen und optimieren" (Potsdam)
How ionic are ionic liquids
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November 2007
B. Kirchner, A. P. Seitsonnen, S. Zahn, F. Uhlig, S. Lehmann, Ch. Spickermann, J. Thar
Eröffnungsveranstaltung der Graduiertenschule der Universität Potsdam: "Chemische Reaktionen in grünen Lösemitteln - nachhaltige Prozesse verstehen und optimieren" (Potsdam)
Genesis of ionic liquis
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September 2007
C. Spickermann and B. Kirchner
International Symposium: "Templates in Chemistry and Beyond" (Bonn)
Templates, Thermochemistry and Entropy
Abstract A4 PDF-File
September 2007
W. Reckien, S. Zahn, A. Lützen, M. Sokolowski, Th. Bredow, B. Kirchner
International Symposium: "Templates in Chemistry and Beyond" (Bonn)
Theoretical investigation of template systems
Abstract
May 2007
B. Kirchner
SPP 1191 workshop on ionic liquids
Theoretical investigation of intermolecular forces in ionic liquids: Dynamics and structure
A4 PDF-File
May 2007
J. Thar and B. Kirchner
Internationale Konferenz zu Ehren von Prof. Peter Pulay: Analytic Gradients and Beyond (Budapest)
Introducing a Consistent Relativistic Description into Simulations: Combining Second Order Douglas-Kroll-Hess Theory with Quickstep
Abstract A4 PDF-File
2006 |
September 2006
B. Kirchner, M. Eggers, R. Hovorka, S. Kossmann, W. Reckien, Ch. Spickermann and J. Thar
42th Symposium for Theoretical Chemistry STC2006/Erkner (Berlin)
Cooperativity in complicated Liquids
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September 2006
J. Thar and B. Kirchner
42th Symposium for Theoretical Chemistry STC2006/Erkner (Berlin)
Introducing a Consistent Relativistic Description into Simulations: Combining second order Douglas Kroll Hess theory with Quickstep
September 2006
W. Reckien, Ch. Spickermann, M. Eggers, B. Kirchner and S. D. Peyerimhoff
42th Symposium for Theoretical Chemistry STC2006/Erkner (Berlin)
Frequency analysis of Hydrogen Bonds in Amide- Linked Complexes
September 2006
M. Eggers, J. Thar, S. Kossmann and B. Kirchner
42th Symposium for Theoretical Chemistry STC2006/Erkner (Berlin)
Estimation of Hydrogen Bond Energies and Calculation of Local Properties
A4 PDF-File
2005 |
November 2005
B. Kirchner, W. Reckien, J. Thar, M. Eggers and R. Hovorka
SFB 624 Arbeitstreffen Konferenz Schleiden
Simulationen von Templatsystemen
February 2005
B. Kirchner, J. Thar and R. Hovorka
SFB 624 Antragskolloquium Bonn
Templateffekte in Lösungsmitteln und unter Zwangsbedingungen
2004 |
October 2004
M. Reiher, B. Kirchner and B. A. Hess
SFB 436/583/623/624 Meeting "Advances in Molecular Catalysis'' Lauterbad/Schwarzwald
Theoretical Studies on Nitrogenase Model Complexes
JPEG-File
September 2004
B. Kirchner
40th Symposium for Theoretical Chemistry STC2004/Suhl
Neoteric Solvents and Solvent Properties
Abstract A4 PDF-File PDF-File
September 2004
B. Kirchner and D. Sebastiani
40th Symposium for Theoretical Chemistry STC2004/Suhl
Barbaralane and Homoaromaticity
Abstract A4 PDF-File PDF-File
September 2004
B. Kirchner, M. Reiher and Bernd A. Hess
40th Symposium for Theoretical Chemistry STC2004/Suhl
Car-Parrinello molecular dynamics study of the initial dinitrogen reduction step in Sellmann-type nitrogenase model complexes
JPEG-File
Juni 2004
M. Reiher, B. Kirchner and B. A. Hess
SFB 624 Meeting ``Templates meet Catalysis''/Bonn
Theoretical Studies on Nitrogenase Model Complexes
JPEG-File
February/March 2004
B. Kirchner, J. Hutter and M. Reiher
NIC Winter School 2004 Computational Soft Matter: From Synthetic Polymers to Proteins
The unusual behavior of the DMSO/Water mixture
JPEG-File
2003 |
July 2003
M. Odelius, B. Kirchner and J. Hutter
ICQC 2003 Bonn
Solvent shift in the electronic spectra of aqueous s-tetrazine
July 2003
B. Kirchner, M. Reiher and J. Hutter
ICQC 2003 Bonn
The Unusual Behavior of the DMSO/Water Mixture
JPEG-File
2001 |
September 2001
B. Kirchner and M. Reiher
Model(l)ing 2001 Erlangen
The Secret of DMSO-Water Mixtures - Theoretical Study of 1DMSO-nWater Clusters
May 2001
B. Kirchner and D. Marx
100. Hauptversammlung der Deutschen Bunsengesellschaft für Physikalische Chemie
Why is the hydrogen atom so fast in liquid water? A Car-Parrinello-MD study
2000 |
February 2000
B. Kirchner and D. Marx
Winterschool on Modern Methods and Algorithms of Quantum Chemistry Jülich
Why is the hydrogen atom so fast in liquid water? A Car-Parrinello-MD study
1996 |
September 1996
32. Symposium Theor. Chemie, Leibnitz/Graz, Österreich B. Kirchner, E. Ermakova, G. Steinebrunner and H. Huber
Ab initio Berechnungen von NMR Relaxationszeiten in flüssigem Neon-21