Computer-Chemie-Centrum

Adresse:
Nägelsbachstraße 25
91052 Erlangen


Forschungsprojekt(e)


(SFB 953: Synthetische Kohlenstoffallotrope):
SFB 953: Großskalige Simulationen an Kohlenstoff-Allotropen (C01)
apl. Prof. Dr. Timothy Clark; Prof. Dr. Bernd Meyer
(01.01.2012)


(SPP 1179: Organocatalysis):
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: Redox Active Metal Complexes - Controlling Reactivity Through Molecular Architectures):
Theoretische Studien zur Elektronentransfer-Katalyse (C 01)
apl. Prof. Dr. Timothy Clark
(01.07.2001 - 01.06.2012)



Publikationen (Download BibTeX)

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Wu, J.I., van Eikema Hommes, N., Lenoir, D., & Bachrach, S.M. (2019). The quest for a triplet ground-state alkene: Highly twisted C═C double bonds. Journal of Physical Organic Chemistry, 32(9). https://dx.doi.org/10.1002/poc.3965
Kriebel, M., Heßelmann, A., Hennemann, M., & Clark, T. (2019). Correction to: The Feynman dispersion correction for MNDO extended to F, Cl, Br and I (Journal of Molecular Modeling, (2019), 25, 6, (156), 10.1007/s00894-019-4038-z). Journal of Molecular Modeling, 25(9). https://dx.doi.org/10.1007/s00894-019-4142-0
Wang, B., Bauroth, S., Saha, A., Chen, M., Clark, T., Lu, X., & Guldi, D.M. (2019). Tuning electron transfer in supramolecular nano-architectures made of fullerenes and porphyrins. Nanoscale, 11(22), 10782-10790. https://dx.doi.org/10.1039/c9nr02824b
Kriebel, M., Heßelmann, A., Hennemann, M., & Clark, T. (2019). The Feynman dispersion correction for MNDO extended to F, Cl, Br and I. Journal of Molecular Modeling, 25(6). https://dx.doi.org/10.1007/s00894-019-4038-z
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
Cadranel, A., Margraf, J.T., Strauss, V., Clark, T., & Guldi, D.M. (2019). Carbon Nanodots for Charge-Transfer Processes. Accounts of Chemical Research, 52(4), 955-963. https://dx.doi.org/10.1021/acs.accounts.8b00673
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
Basel, B., Papadopoulos, I., Thiel, D., Casillas, R., Zirzlmeier, J., Clark, T.,... Tykwinski, R.R. (2019). Pentacenes: A Molecular Ruler for Singlet Fission. Trends in Chemistry, 1(1), 11-21. https://dx.doi.org/10.1016/j.trechm.2019.02.002
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
Sick, T., Rotter, J.M., Reuter, S., Kandambeth, S., Bach, N.N., Döblinger, M.,... Medina, D.D. (2019). Switching on and off Interlayer Correlations and Porosity in 2D Covalent Organic Frameworks. Journal of the American Chemical Society. https://dx.doi.org/10.1021/jacs.9b02800
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
Zozulia, O., Bachmann, T., Deussner-Helfmann, N.S., Beierlein, F., Heilemann, M., & Mokhir, A. (2019). Red light-triggered nucleic acid-templated reaction based on cyclic oligonucleotide substrates. Chemical Communications, 55(72), 10713-10716. https://dx.doi.org/10.1039/c9cc03587g
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

Zuletzt aktualisiert 2019-24-04 um 10:26