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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Clark, T. (2019). Interaction of Radicals with σ-Holes. Journal of Physical Chemistry A, 123(15), 3326-3333. https://dx.doi.org/10.1021/acs.jpca.9b01133
Papadopoulos, I., Zirzlmeier, J., Hetzer, C., Bae, Y.J., Krzyaniak, M.D., Wasielewski, M.R.,... Guldi, D.M. (2019). Varying the Interpentacene Electronic Coupling to Tune Singlet Fission. Journal of the American Chemical Society, 141(15), 6191-6203. https://dx.doi.org/10.1021/jacs.8b09510
Basel, B., Hetzer, C., Zirzlmeier, J., Thiel, D., Guldi, R., Hampel, F.,... Tykwinski, R.R. (2019). Davydov splitting and singlet fission in excitonically coupled pentacene dimers. Chemical Science, 10(13), 3854-3863. https://dx.doi.org/10.1039/c9sc00384c
Ibrahim, P., & Clark, T. (2019). Metadynamics simulations of ligand binding to GPCRs. Current Opinion in Structural Biology, 55, 129-137. https://dx.doi.org/10.1016/j.sbi.2019.04.002
Debus, C., Wu, B., Kollmann, T., Duchstein, P., Siglreitmeier, M., Herrera, S.,... Coelfen, H. (2019). Bioinspired multifunctional layered magnetic hybrid materials. Bioinspired, Biomimetic and Nanobiomaterials, 8(1), 28-46. https://dx.doi.org/10.1680/jbibn.18.00030
Daum, S., Toms, J., Reshetnikov, V., Özkan, H., Hampel, F., Maschauer, S.,... Mokhir, A. (2019). Identification of Boronic Acid Derivatives as an Active Form of N-Alkylaminoferrocene-Based Anticancer Prodrugs and Their Radiolabeling with 18F. Bioconjugate Chemistry, 30(4), 1077-1086. https://dx.doi.org/10.1021/acs.bioconjchem.9b00019
Schreck, M.H., Röhr, M.I., Clark, T., Stepanenko, V., Würthner, F., & Lambert, C. (2019). A Self-Assembled Unit Comprising 12 Squaraine Dyes Built Up from Two Star-Shaped Hexasquarainyl-Benzene Molecules. Chemistry - A European Journal. https://dx.doi.org/10.1002/chem.201805685
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
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, 140, 16544. https://dx.doi.org/10.1021/jacs.8b08088
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
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

Last updated on 2019-24-04 at 10:26