Stefan Zahn

2017

I. Gebauer, D. Gräsing, J. Matysik, S. Zahn, K. Zeckert
Penta- and hexaorganostannate(IV) complexes based on O-heterocyclic ligands
Dalton Trans., 2017, 46, 8279-8285

P. Voepel, C. Seitz, J. M. Waack, S. Zahn, T. Lichtweiß, A. Zaichenko, D. Mollenhauer, H. Amenitsch, M. Voggenreiter, S. Polarz, B. M. Smarsly
Peering into the Mechanism of Low-Temperature Synthesis of Bronze-type TiO₂ in Ionic Liquids
Cryst. Growth Des., 2017, 17, 5586-5601

S. Zahn
Deep Eutectic Solvents: Similia Similibus Solvuntur?
Phys. Chem. Chem. Phys., 19, (2017), 4041-4047

S. Zahn, J. Janek, D. Mollenhauer
A simple ansatz to predict the structure of Li₄Ti₅O₁₂
J. Electrochem. Soc., 164, (2017), A221-A225

2016

S. Zahn, B. Kirchner, D. Mollenhauer
Charge Spreading in Deep Eutectic Solvents
ChemPhysChem, 17, (2016), 3354-3358

M. O. Zimmermann, A. Lange, S. Zahn, T. E. Exner, F. M. Boeckler
Using Surface Scans for the Evaluation of Halogen Bonds toward the Side Chains of Aspartate, Asparagine, Glutamate, and Glutamine
J. Chem. Inf. Model., 56, (2016), 1373-1383

M. Wern, T. Hoppe, J. Becker, S. Zahn, D. Mollenhauer, S. Schindler
Sulfur versus Dioxygen: Dinuclear (Trisulfido)copper Complexes
Eur. J. Inorg. Chem., 2016, (2016), 3384-3388

2015

A. Lange, M. Günther, F. M. Büttner, M. O. Zimmermann, J. Heidrich, S. Hennig, S. Zahn, C. Schall, A. Sievers-Engler, F. Ansideri, P. Koch, M. Laemmerhofer, T. Stehle, S. A. Laufer, F. M. Boeckler
Targeting the Gatekeeper MET146 of C‐Jun N‐Terminal Kinase 3 Induces a Bivalent Halogen/Chalcogen Bond
J. Am. Chem. Soc., 137, (2015), 14640-14652

R. Frank, J. Howell, J. Campos, R. Tirfoin, N. Phillips, S. Zahn, D. M. P. Mingos, S. Aldridge
Cobalt Boryl Complexes: Enabling and Exploiting Migratory Insertion in Base-Metal-Mediated Borylation
Angew. Chem. Int. Ed., 54, (2015), 9586-9590

L. K. Scarbath-Evers, P. A. Hunt, B. Kirchner, D. R. MacFarlane, S. Zahn
Molecular features contributing to the lower viscosity of phosphonium ionic liquids compared to their ammonium analogues
Phys. Chem. Chem. Phys., 17, (2015), 20205-20216

S. Zahn, A. Stark
Order in the chaos: The secret of the large negative entropy of dissolving 1-alkyl-3-methylimidazolium chloride in trihexyltetradecylphosphonium chloride
Phys. Chem. Chem. Phys., 17, (2015), 4034-4037

2014

S. Zahn, R. Cybik
Comparison of four ionic liquid force fields to an ab initio molecular dynamics simulation
American Journal of Nano Research and Application, 2, (2014), 19-26

I. Schrader, K. Zeckert, S. Zahn
Dilithium Hexaorganostannate(IV) Compounds
Angew. Chem. Int. Ed., 53, (2014), 13698-13700

J. Leys, C. S. P. Tripathi, C. Glorieux, S. Zahn, B. Kirchner, S. Longuemart, K. C. Lethesh, P. Nockemann, W. Dehaen, K. Binnemans
Electrical conductivity and glass formation in nitrile-functionalized pyrrolidinium bis(trifluoromethylsulfonyl)imide ionic liquids: chain length and odd-even effects of the alkyl spacer between pyrrolidinium ring and nitrile group
Phys. Chem. Chem. Phys., 16, (2014), 10548-10557

S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. Lehmann, F. Malberg, A. S. Pensado, M. Schöppke, H. Weber, B. Kirchner
Understanding ionic liquids from theoretical methods
J. Mol. Liq., 192, (2014), 71-76

2013

A. Lange, M. Zimmermann, R. Wilcken, S. Zahn, F. Boeckler
Targeting histidine sidechains in molecular design through nitrogen-halogen bonds
J. Chem. Inf. Model., 53, (2013), 3178-3189

S. Zahn, D. R. MacFarlane, E. I. Izgorodina
Assessment of Kohn–Sham Density Functional Theory and Møller–Plesset Perturbation Theory for Ionic Liquids
Phys. Chem. Chem. Phys., 15, (2013), 13664-13675

2012

S. Zahn, B. Kirchner
Uncovering molecular secrets of ionic liquids
Chem. Modell., 9, (2012), 1-24

R. Wilcken, M. O. Zimmermann, A. Lange, S. Zahn, F. M. Boeckler
Using halogen bonds to address the protein backbone: a systematic evaluation
J. Comput. Aided. Mol. Des., 26, (2012), 935-945

J. Fleischhauer, S. Zahn, R. Beckert, U.-W. Grummt, E. Birckner, H. Görls
A Way to Stable, Highly Emissive Fluorubine Dyes: Tuning the Electronic Properties of Azaderivatives of Pentacene by Introducing Substituted Pyrazines
Chem. Eur. J., 18, (2012), 4549-4557

2011

K. Wendler, S. Zahn, F. Dommert, R. Berger, C. Holm, B. Kirchner, L. Delle Site
Locality and Fluctuations: Trends in Imidazolium-Based Ionic Liquids and Beyond
J. Chem. Theory Comput., 7, (2011), 3040-3044

S. Zahn, K. Wendler, L. Delle Site, B. Kirchner
Depolarization of water in protic ionic liquids
Phys. Chem. Chem. Phys., 13, (2011), 15083-15093

R. Wilcken, M. O. Zimmermann, A. Lange, S. Zahn, B. Kirchner, F. M. Boeckler
Addressing Methionine in Molecular Design through Directed Sulfur-Halogen Bonds
J. Chem. Theory Comput., 7, (2011), 2307-2315

K. C. Lethesh, K. Van Hecke, L. Van Meervelt, P. Nockemann, B. Kirchner, S. Zahn, T. N. Parac-Vogt, W. Dehaen, K. Binnemans
Nitrile-Functionalized Pyridinium, Pyrrolidinium, and Piperidinium Ionic Liquids
J. Phys. Chem. B, 115, (2011), 8424-8438

P. Heretsch, A. Büttner, L. Tzagkaroulaki, S. Zahn, B. Kirchner, A. Giannis
Exo-Cyclopamine - a stable and potent inhibitor of hedgehog-signaling
Chem. Commun., 47, (2011), 7362-7364

S. Zahn, R. Frank, E. Hey-Hawkins, B. Kirchner
Pnicogen Bonds: A New Molecular Linker?
Chem. Eur. J., 17, (2011), 6034-6038
highlighted in Chemistry World

S. Gómez-Ruiz, R. Frank, B. Gallego, S. Zahn, B. Kirchner, E. Hey-Hawkins
Making and breaking of P-P bonds with low-valent transition metal complexes
Eur. J. Inorg. Chem., 2011, (2011), 739-747

2010

M. Brüssel, S. Zahn, E. Hey-Hawkins, B. Kirchner
Theoretical Investigation of Solvent Effects and Complex Systems: Toward the calculations of bioinorganic systems from ab initio molecular dynamics simulations and static quantum chemistry
Adv. Inorg. Chem., 62, (2010), 111-142

K. Wendler, J. Thar, S. Zahn, B. Kirchner
Estimating the Hydrogen Bond Energy
J. Phys. Chem. A, 114, (2010), 9529-9536

S. Zahn, J. Thar, B. Kirchner
Structure and dynamics of the protic ionic liquid monomethylammonium nitrate ([CH₃NH₃][NO₃]) from ab initio molecular dynamics simulations
J. Chem. Phys., 132, (2010), 124506

Ph. J. di Dio, S. Zahn, C. B. W. Stark, B. Kirchner
Understanding Selectivities in Ligand-free Oxidative Cyclizations of 1,5- and 1,6-Dienes with RuO₄ from Density Functional Theory
Z. Naturforsch., 65b, (2010), 367-375

K. Zeckert, S. Zahn, B. Kirchner
Tin-lanthanoid donor-acceptor bonds
Chem. Commun., 46, (2010), 2638-2640

P. Nockemann, M. Pellens, K. Van Hecke, L. Van Meervelt, J. Wouters, B. Thijs, E. Vanecht, T. N. Parac-Vogt, H. Mehdi, S. Schaltin, J. Fransaer, S. Zahn, B. Kirchner, K. Binnemans
Cobalt(II) Complexes of Nitrile-Functionalized Ionic Liquids
Chem. Eur. J., 16, (2010), 1849–1858

2009

W. Zhao, F. Leroy, B. Heggen, S. Zahn, B. Kirchner, S. Balasubramanian, F. Müller-Plathe
Are There Stable Ion-Pairs in Room-Temperature Ionic Liquids? Molecular Dynamics Simulations of 1-n-Butyl-3-methylimidazolium Hexafluorophosphate
J. Am. Chem. Soc., 131, (2009), 15825-15833

S. Zahn, W. Reckien, B. Kirchner, H. Staats, J. Matthey, A. Lützen
Towards Allosteric Receptors: Adjustment of the Rotation Barrier of 2,2'-Bipyridine Derivatives
Chem. Eur. J., 15, (2009), 2572-2580

2008

S. Zahn, G. Bruns, J. Thar, B. Kirchner
What keeps ionic liquids in flow?
Phys. Chem. Chem. Phys., 10, (2008), 6921-6924

S. Gómez-Ruiz, S. Zahn, B. Kirchner, W. Böhlmann, E. Hey-Hawkins
P-P Bond Cleavage of Tetraphenyltetraphosphane-1,4-diide Facilitated by Nickel(0)
Chem. Eur. J., 14, (2008), 8980-8985

M. Schmidt, S. Zahn, M. Carella, O. Ohlenschläger, M. Görlach, E. Kothe, J. Weston
Solution Structure of a Functional Biomimeticum and Mechanistic Implications for Nickel Superoxide Dismutases
ChemBioChem, 9, (2008), 2135-2146

C. Spickermann, J. Thar, S. B. C. Lehmann, S. Zahn, J. Hunger, R. Buchner, P. A. Hunt, T. Welton, B. Kirchner
Why are ionic liquid ions mainly associated in water? A Car-Parrinello study of 1-ethyl-3-methyl-imidazolium chloride water mixture
J. Chem. Phys., 129, (2008), 104505

S. Zahn, B. Kirchner
Validation of dispersion corrected DFT-approaches for ionic liquid systems
J. Phys. Chem. A, 112, (2008), 8430-8435

S. Zahn, F. Uhlig, J. Thar, C. Spickermann, B. Kirchner
Intermolecular forces in an ionic liquid ([Mmim][Cl]) versus in a typical salt (NaCl)
Angew. Chem. Int. Ed., 47, (2008), 3639-3641

J. Thar, S. Zahn, B. Kirchner
When Is a Molecule Properly Solvated by a Continuum Model or in a Cluster Ansatz? A First-Principles Simulation of Alanine Hydration
J. Phys. Chem. B, 112, (2008), 1456–1464

S.-H. Li, X.-M. Niu, S. Zahn, B. Schneider, J. Weston, J. Gershenzon
Diastereomeric stilbene glucoside dimers from the whole bark of Norway spruce (Picea abies)
Phytochemistry, 69, (2008), 772-782

2007

J. Fleischhauer, R. Beckert, W. Günther, S. Kluge, S. Zahn, J. Weston, D. Berg, H. Görls
Synthesis and Structure of Thia and Selena Heterocycles Containing Cycloamidine Substructures
Synthesis, 18, (2007), 2839-2848

2006

R. Petry, R. Mastalerz, S. Zahn, T. G. Mayerhöfer, G. Völksch, L. Viereck-Götte, B. Kreher-Hartmann, L. Holz, M. Lankers, J. Popp
Asbestos Mineral Analysis by UV Raman and Energy-Dispersive X-ray Spectroscopy
ChemPhysChem, 7, (2006), 414–420

non-refereed publications

P. di Dio, M. Brüssel, K. Muñiz, R. S. Ray, S. Zahn, B. Kirchner
Pd-N to Pd-O Rearrangement for a Carbamate Synthesis from Carbon Dioxide and Methane: A Density Functional and Ab Initio Molecular Dynamics Metadynamics Study
Angew. Chem. Int. Ed., 37, (2011), A40-A45
Special insert in Angew. Chem. from the Deutsche Forschungsgemeinschaft

S. Zahn, B. Kirchner
Ionic liquids
IAS Series, 3, (2010), 97-104
NIC Symposium 2010 ed. G. Münster, D. Wolf and M. Kremer