Computer-Chemie-Centrum

Address:
Nägelsbachstraße 25
91052 Erlangen


Related Project(s)


(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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Kriebel, M., Weber, K., & Clark, T. (2018). A Feynman dispersion correction: a proof of principle for MNDO. Journal of Molecular Modeling, 24(12). https://dx.doi.org/10.1007/s00894-018-3874-6
Clark, T., Murray, J.S., & Politzer, P. (2018). A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions. Physical Chemistry Chemical Physics. https://dx.doi.org/10.1039/c8cp06786d
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
Keller, N., Calik, M., Sharapa, D., Soni, H., Zehetmaier, P.M., Rager, S.,... Bein, T. (2018). Enforcing Extended Porphyrin J-Aggregate Stacking in Covalent Organic Frameworks. Journal of the American Chemical Society. https://dx.doi.org/10.1021/jacs.8b08088
Mayer, M., Fey, K., Heinze, E., Wick, C., Abboud, M.I., Yeh, T.L.,... Burzlaff, N. (2018). A Fluorescent Benzo[g]isoquinoline-based HIF Prolyl Hydroxylase Inhibitor for Cellular Imaging. Chemmedchem. https://dx.doi.org/10.1002/cmdc.201800483
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
Legon, A.C., Sharapa, D., & Clark, T. (2018). Dispersion and polar flattening: noble gas-halogen complexes. Journal of Molecular Modeling, 24(7). https://dx.doi.org/10.1007/s00894-018-3711-y
Saleh, N., Kleinau, G., Heyder, N., Clark, T., Hildebrand, P.W., & Scheerer, P. (2018). Binding, Thermodynamics, and Selectivity of a Non-peptide Antagonist to the Melanocortin-4 Receptor. Frontiers in Pharmacology, 9. https://dx.doi.org/10.3389/fphar.2018.00560
Schimmel, S., Duchstein, P., Steigerwald, T., Kimmel, A.-C., Schlücker, E., Zahn, D.,... Wellmann, P. (2018). In situ X-ray monitoring of transport and chemistry of Ga-containing intermediates under ammonothermal growth conditions of GaN. Journal of Crystal Growth, 498, 214-223. https://dx.doi.org/10.1016/j.jcrysgro.2018.06.024
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
Basel, B., Zirzlmeier, J., Hetzer, C., Seelam, R.R., Phelan, B.T., Krzyaniak, M.D.,... Guldi, D.M. (2018). Evidence for Charge-Transfer Mediation in the Primary Events of Singlet Fission in a Weakly Coupled Pentacene Dimer. Chem, 4(5), 1092-1111. https://dx.doi.org/10.1016/j.chempr.2018.04.006
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
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
Dirian, K., Bauroth, S., Roth, A., Syrgiannis, Z., Rigodanza, F., Burian, M.,... Guldi, D.M. (2018). A water-soluble, bay-functionalized perylenediimide derivative - correlating aggregation and excited state dynamics. Nanoscale, 10(5), 2317-2326. https://dx.doi.org/10.1039/c7nr07870f
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
Brox, R., Milanos, L., Saleh, N., Baumeister, P., Buschauer, A., Hofmann, D.,... Tschammer, N. (2018). Molecular mechanisms of biased and probe-dependent signaling at CXC-motif chemokine receptor CXCR3 induced by negative allosteric modulators. Molecular Pharmacology, 93(4), 309-322. https://dx.doi.org/10.1124/mol.117.110296
Politzer, P., Murray, J.S., Clark, T., & Resnati, G. (2017). The sigma-hole revisited. Physical Chemistry Chemical Physics, 19(48), 32166-32178. https://dx.doi.org/10.1039/c7cp06793c
Wolf, M., Villegas, C., Trukhina, O., Delgado, J.L., Torres, T., Martin, N.,... Guldi, D.M. (2017). Mediating Reductive Charge Shift Reactions in Electron Transport Chains. Journal of the American Chemical Society, 139(48), 17474-17483. https://dx.doi.org/10.1021/jacs.7b08670
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
Leitherer, S., Jager, C.M., Jager, C.M., Krause, A., Halik, M., Clark, T., & Thoss, M. (2017). Simulation of charge transport in organic semiconductors: A time-dependent multiscale method based on nonequilibrium Green's functions. Physical Review Materials, 1(6). https://dx.doi.org/10.1103/PhysRevMaterials.1.064601

Last updated on 2016-05-05 at 04:58