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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Saleh, N., Hucke, O., Kramer, G., Schmidt, E., Montel, F., Lipinski, R.,... Tautermann, C.S. (2018). Multiple Binding Sites Contribute to the Mechanism of Mixed Agonistic and Positive Allosteric Modulators of the Cannabinoid CB1 Receptor. Angewandte Chemie-International Edition, 57(10), 2580-2585. https://dx.doi.org/10.1002/anie.201708764
Wick, C., & Clark, T. (2018). On bond-critical points in QTAIM and weak interactions. Journal of Molecular Modeling, 24(6). https://dx.doi.org/10.1007/s00894-018-3684-x
Clark, T., & Heßelmann, A. (2018). The coulombic sigma-hole model describes bonding in CX3I center dot center dot center dot Y- complexes completely. Physical Chemistry Chemical Physics, 20(35), 22849-22855. https://dx.doi.org/10.1039/c8cp03079k
Clark, T., Murray, J.S., & Politzer, P. (2018). The sigma-Hole Coulombic Interpretation of Trihalide Anion Formation. Chemphyschem, 19(22), 3044-3049. https://dx.doi.org/10.1002/cphc.201800750
Münich, P., Schierl, C., Dirian, K., Volland, M., Bauroth, S., Wibmer, L.,... Guldi, D.M. (2018). Tuning the Carbon Nanotube Selectivity: Optimizing Reduction Potentials and Distortion Angles in Perylenediimides. Journal of the American Chemical Society, 140(16), 5427-5433. https://dx.doi.org/10.1021/jacs.8b00452
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
Pfau, M., Kunzmann, A., Segets, D., Peukert, W., Wallace, G.G., Officer, D.L.,... Guldi, D.M. (2017). Choosing the right nanoparticle size-designing novel ZnO electrode architectures for efficient dye-sensitized solar cells. Journal of Materials Chemistry A, 5(16), 7516-7522. https://dx.doi.org/10.1039/c6ta11012f

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