apl. Prof. Dr. Timothy Clark



Organisation


Computer-Chemie-Centrum
Naturwissenschaftliche Fakultät



Project lead


(SFB 953: Synthetic Carbon Allotropes):
SFB 953: Large Scale Simulations on Carbon Allotropes (C01)
apl. Prof. Dr. Timothy Clark; Prof. Dr. Bernd Meyer
(01/01/2012)

(SPP 1179: Organokatalyse):
Chiral mono- and bifunctional organic catalysts: A joint experimental-theoretical approach to asymmetric organic synthesis (SPP 1179)
apl. Prof. Dr. Timothy Clark
(01/11/2006 - 01/06/2012)

(SFB 583: Redoxaktive Metallkomplexe - Reaktivitätssteuerung durch molekulare Architekturen):
Theoretical Studies on Electron-Transfer Catalysis (C 01)
apl. Prof. Dr. Timothy Clark
(01/07/2001 - 01/06/2012)


Publications (Download BibTeX)

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Fritsch, N., Wick, C., Waidmann, T., Pflock, S., Dral, P., Tucher, J.,... Burzlaff, N. (2018). 1D Chains of Diruthenium Tetracarbonyl Sawhorse Complexes. European Journal of Inorganic Chemistry, 1, 54-61. https://dx.doi.org/10.1002/ejic.201701246
Sharapa, D., Margraf, J.T., Heßelmann, A., & Clark, T. (2017). Accurate Intermolecular Potential for the C-60 Dimer: The Performance of Different Levels of Quantum Theory. Journal of Chemical Theory and Computation, 13(1), 274-285. https://dx.doi.org/10.1021/acs.jctc.6b00869
Saleh, N., Ibrahim, P., Saladino, G., Gervasio, F.L., & Clark, T. (2017). An Efficient Metadynamics-Based Protocol To Model the Binding Affinity and the Transition State Ensemble of G-Protein-Coupled Receptor Ligands. Journal of Chemical Information and Modeling, 57(5), 1210-1217. https://dx.doi.org/10.1021/acs.jcim.6b00772
Yzambart, G., Zieleniewska, A., Bauroth, S., Clark, T., Bryce, M.R., & Guldi, D.M. (2017). Charge-Gating Dibenzothiophene-S,S-dioxide Bridges in Electron Donor-Bridge-Acceptor Conjugates. Journal of Physical Chemistry C, 121(25), 13557-13569. https://dx.doi.org/10.1021/acs.jpcc.7b03889
Kriebel, M., Sharapa, D., & Clark, T. (2017). Charge Transport in Organic Materials: Norm-Conserving Imaginary Time Propagation with Local Ionization Energy as the External Potential. Journal of Chemical Theory and Computation, 13(12), 6308-6316. https://dx.doi.org/10.1021/acs.jctc.7b00568
Haensele, E., Mele, N., Miljak, M., Read, C.M., Whitley, D.C., Banting, L.,... Clark, T. (2017). Conformation and Dynamics of Human Urotensin II and Urotensin Related Peptide in Aqueous Solution. Journal of Chemical Information and Modeling, 57(2), 298-310. https://dx.doi.org/10.1021/acs.jcim.6b00706
Saleh, N., Ibrahim, P., & Clark, T. (2017). Differences between G-Protein-Stabilized Agonist-GPCR Complexes and their Nanobody-Stabilized Equivalents. Angewandte Chemie-International Edition, 56(31), 9008-9012. https://dx.doi.org/10.1002/anie.201702468
Schmaltz, T., Gothe, B., Krause, A., Leitherer, S., Steinrück, H.-G., Thoss, M.,... Halik, M. (2017). Effect of Structure and Disorder on the Charge Transport in Defined Self-Assembled Monolayers of Organic Semiconductors. Acs Nano. https://dx.doi.org/10.1021/acsnano.7b02394
Holzwarth, J., Amsharov, K., Sharapa, D., Reger, D., Roshchyna, K., Lungerich, D.,... Hirsch, A. (2017). Highly Regioselective Alkylation of Hexabenzocoronenes: Fundamental Insights into the Covalent Chemistry of Graphene. Angewandte Chemie, 129(40), 12352-12358. https://dx.doi.org/10.1002/ange.20170643
Holzwarth, J., Amsharov, K., Sharapa, D., Reger, D., Roshchyna, K., Lungerich, D.,... Hirsch, A. (2017). Highly Regioselective Alkylation of Hexabenzocoronenes: Fundamental Insights into the Covalent Chemistry of Graphene. Angewandte Chemie-International Edition, 56(40), 12184-12190. https://dx.doi.org/10.1002/anie.201706437

Last updated on 2016-05-05 at 05:03