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Publikationen

S. Kumar, T. Stauch, “Trapping the Transition State in a [2,3]-Sigmatropic Rearrangement by Applying Pressure”, ChemRxiv, DOI: 10.33774/chemrxiv-2021-7d2r7

F. Balzaretti, M. von Einem, L. Gerhards, W. Dononelli, T. Stauch, T. Klüner, S. Köppen, "Charge-Transfer Promoted Fixation of Glyphosate on TiO2 - a Multiscale Approach", ChemRxiv, DOI: 10.26434/chemrxiv.14465436.v1

S. Kumar, F. Zeller, T. Stauch, "A Two-Step Baromechanical Cycle for Repeated Activation and Deactivation of Mechanophores", J. Phys. Chem. Lett. 202112, 9740-9474.

D. Göbel, P. Rusch, D. Duvinage, T. Stauch, N.-C. Bigall, B. J. Nachtsheim, "Substitution Effect on 2-(Oxazolinyl)-phenols: Emission Color-Tunable, Minimalistic Excited-State Intramolecular Proton Transfer (ESIPT)-based Luminophores", J. Org. Chem., DOI: 10.1021/acs.joc.1c00846

E. Epifanovsky, A. T. B. Gilbert, X. Feng, J. Lee, Y. Mao, N. Mardirossian, P. Pokhilko, A. F. White, M. P. Coons, A. L. Dempwolff, Z. Gan, D. Hait, P. R. Horn, L. D. Jacobson, I. Kaliman, J. Kussmann, A. W. Lange, K. U. Lao, D. S. Levine, J. Liu, S. C. McKenzie, A. F. Morrison, K. D. Nanda, F. Plasser, D. R. Rehn, M. L. Vidal, Z.-Q. You, Y. Zhu, B. Alam, B. J. Albrecht, A. Aldossary, E. Alguire, J. H. Andersen, V. Athavale, D. Barton, K. Begam, A. Behn, N. Bellonzi, Y. A. Bernard, E. J. Berquist, H. G. A. Burton, A. Carreras, K. Carter-Fenk, R. Chakraborty, A. D. Chien, K. D. Closser, V. Cofer-Shabica, S. Dasgupta, M. de Wergifosse, J. Deng, M. Diedenhofen, H. Do, S. Ehlert, P.-T. Fang, S. Fatehi, Q. Feng, T. Friedhoff, J. Gayvert, Q. Ge, G. Gidofalvi, M. Goldey, J. Gomes, C. E. González-Espinoza, S. Gulania, A. O. Gunina, M. W. D. Hanson-Heine, P. H. P. Harbach, A. Hauser, M. F. Herbst, M. Hernández Vera, M. Hodecker, Z. C. Holden, S. Houck, X. Huang, K. Hui, B. C. Huynh, M. Ivanov, Á. Jász, H. Ji, H. Jiang, B. Kaduk, S. Kähler, K. Khistyaev, J. Kim, G. Kis, P. Klunzinger, Z. Koczor-Benda, J. Hoon Koh, D. Kosenkov, L. Koulias, T. Kowalczyk, C. M. Krauter, K. Kue, A. Kunitsa, T. Kus, I. Ladjánszki, A. Landau, K. V. Lawler, D. Lefrancois, S. Lehtola, R. R. Li, Y.-P. Li, J. Liang, M. Liebenthal, H.-H. Lin, Y.-S. Lin, F. Liu, K.-Y. Liu, M. Loipersberger, A. Luenser, A. Manjanath, P. Manohar, E. Mansoor, S. F. Manzer, S.-P. Mao, A. V. Marenich, T. Markovich, S. Mason, S. A. Maurer, P. F. McLaughlin, M. F. S. J. Menger, J.-M. Mewes, S. A. Mewes, P. Morgante, J. W. Mullinax, K. J. Oosterbaan, G. Paran, A. C. Paul, S. K. Paul, F. Pavošević, Z. Pei, S. Prager, E. I. Proynov, Á. Rák, E. Ramos-Cordoba, B. Rana, A. E. Rask, A. Rettig, R. M. Richard, F. Rob, E. Rossomme, T. Scheele, M. Scheurer, M. Schneider, N. Sergueev, S. M. Sharada, W. Skomorowski, D. W. Small, C. J. Stein, Y.-C. Su, E. J. Sundstrom, Z. Tao, J. Thirman, G. J. Tornai, T. Tsuchimochi, N. M. Tubman, S. P. Veccham, O. Vydrov, J. Wenzel, J. Witte, A. Yamada, K. Yao, S. Yeganeh, S. R. Yost, A. Zech, I. Y. Zhang, X. Zhang, Y. Zhang, D. Zuev, A. Aspuru-Guzik, A. T. Bell, N. A. Besley, K. B. Bravaya, B. R. Brooks, D. Casanova, J.-D. Chai, S. Coriani, C. J. Cramer, G. Cserey, A. E. DePrince III, R. A. DiStasio Jr., A. Dreuw, B. D. Dunietz, T. R. Furlani, W. A. Goddard III, S. Hammes-Schiffer, T. Head-Gordon, W. J. Hehre, C.-P. Hsu, T.-C. Jagau, Y. Jung, A. Klamt, J. Kong, D. S. Lambrecht, W. Liang, N. J. Mayhall, C. W. McCurdy, J. B. Neaton, C. Ochsenfeld, J. A. Parkhill, R. Peverati, V. A. Rassolov, Y. Shao, L. V. Slipchenko, T. Stauch, R. P. Steele, J. E. Subotnik, A. J. W. Thom, A. Tkatchenko, D. G. Truhlar, T. Van Voorhis, T. A. Wesolowski, K. B. Whaley, H. L. Woodcock III, P. M. Zimmerman, S. Faraji, P. M. W. Gill, M. Head-Gordon, J. M. Herbert, A. I. Krylov, “Software for the frontiers of quantum chemistry: An overview of developments in the Q-Chem 5 package”, J. Chem Phys. 2021, 155, 084801.

S. Kumar, T. Stauch, "The activation efficiency of mechanophores can be modulated by adjacent polymer composition", RSC Adv. 2021, 11, 7391-7396.

M. Scheurer, A. Dreuw, E. Epifanovsky, M. Head-Gordon, T. Stauch, "Modeling Molecules Under Pressure with Gaussian Potentials", J. Chem. Theory Comput. 2021, 17, 583-597.

Y. Appiarius, T. Stauch, E. Lork, P. Rusch, N. C. Bigall, A. Staubitz, "From a 1,2-azaborinine to large BN-PAHs via electrophilic cyclization: synthesis, characterization and promising optical properties", Org. Chem. Front. 2021, 8, 10-17.

T. Stauch, "Quantum chemical modeling of molecules under pressure", Int. J. Quantum Chem. 2021121, e26208.

T. Stauch, "A mechanochemical model for the simulation of molecules and molecular crystals under hydrostatic pressure", J. Chem. Phys. 2020153, 134503.

L. J. Mier, G. Adam, S. Kumar, T. Stauch, "The Mechanism of Flex-Activation in Mechanophores Revealed By Quantum Chemistry", ChemPhysChem 2020, 21, 2402-2406.

M. Scheurer, A. Dreuw, M. Head-Gordon, T. Stauch, "The rupture mechanism of rubredoxin is more complex than previously thought", Chem. Sci. 2020, 11, 6036-6044.

D. Göbel, D. Duvinage, T. Stauch, B. Nachtsheim, "Nitrile-Substituted 2-(Oxazolinyl)-Phenols: Minimalistic Excited-State Intramolecular Proton Transfer (ESIPT)-Based Fluorophores", J. Mater. Chem. C 20208, 9213-9225.

C. E. Colwell, T. W. Price, T. Stauch, R. Jasti, "Strain Visualization for Strained Macrocycles", Chem. Sci. 2020, 11, 3923-3930.

N. Elaya, C. Appiah, E. Lork, M. Gogolin, T. M. Gesing, T. Stauch, A. Staubitz, "Synthesis and Thermal Investigations of Eleven-Membered Ring Systems Containing One of the Heavier Group 14 Element Atoms Si, Ge, and Sn", Molecules 2020, 25, 283.

T. Stauch,* R. Chakraborty,* M. Head-Gordon, "Quantum Chemical Modeling of Pressure-Induced Spin Crossover in Octahedral Metal-Ligand Complexes", ChemPhysChem 2019, 20, 2742-2747

S. Liu, J. Li, K. Bennett, B. Ganoe, T. Stauch, M. Head-Gordon, A. Hexemer, D. Ushizima, T. Head-Gordon, “A Multi-Resolution 3D-DenseNet for Chemical Shift Prediction in NMR Crystallography”, J. Phys. Chem. Lett. 201910, 4558-4565

*= gleichwertiger Beitrag beider Autoren

T. Stauch, “Mechanical Switching of Aromaticity and Homoaromaticity in Molecular Optical Force Sensors for Polymers”, Chem. Eur. J. 2018, 24, 7340-7344

C. Slavov, C. Yang, A. H. Heindl, T. Stauch, H. A. Wegner, A. Dreuw, J. Wachtveitl, “Twist and Return - Induced Ring Strain Triggers Quick Relaxation of a (Z)-Stabilized Cyclobisazobenzene”, J. Phys. Chem. Lett. 2018, 9, 4776-4781

T. Stauch, A. Dreuw, “Force-induced retro-click reaction of triazoles competes with adjacent single-bond rupture”, Chem. Sci.2017, 8, 5567-5575

T. Stauch, A. Dreuw, “Quantum Chemical Strain Analysis For Mechanochemical Processes”, Acc. Chem. Res. 2017, 50, 1041-1048

T. Stauch, “Development and Application of Quantum Chemical Methods for the Description of Molecules Under Mechanical Stress“, Dissertation, Ruprecht-Karls-University Heidelberg, 2016 

T. Stauch, A. Dreuw, “Advances in Quantum Mechanochemistry: Electronic Structure Methods and Force Analysis”, Chem. Rev. 2016, 116, 14137-14180

T. Stauch, A. Dreuw, “Knots ‘Choke Off’ Polymers upon Stretching”, Angew. Chem. Int. Ed. 2016, 55, 811-814

T. Stauch, A. Dreuw, “Predicting the Efficiency of Photoswitches Using Force Analysis”, J. Phys. Chem. Lett. 2016, 7, 1298-1302

T. Stauch, A. Dreuw, “Stiff-stilbene photoswitch ruptures bonds not by pulling but by local heating”, Phys. Chem. Chem. Phys. 2016, 18, 15848-15853

T. Stauch, M. T. Hoffmann, A. Dreuw, “Spectroscopic Monitoring of Mechanical Forces during Folding by using Molecular Force Probes”, ChemPhysChem2016, 17, 1486-1492

T. Stauch, J. F. Scholtes, A. Dreuw, “Rational design of improved dienophiles for in vivo tetrazine-trans-cyclooctene ligation”, Chem. Phys. Lett.2016, 654, 6-8

T. Stauch, B. Günther, A. Dreuw, “Can Strained Hydrocarbons be ‘Forced’ To Be Stable?”, J. Phys. Chem. A 2016, 120, 7198-7204

T. Stauch, A. Dreuw, “On the use of different coordinate systems in mechanochemical force analyses”, J. Chem. Phys.2015, 143, 074118

T. Stauch, A. Dreuw, “A quantitative quantum-chemical analysis tool for the distribution of mechanical force in molecules”, J. Chem. Phys.2014, 140, 134107

T. Stauch, A. Dreuw, “Force-Spectrum Relations for Molecular Optical Force Probes”, Angew. Chemie Int. Ed. 2014, 53, 2759-2761

Aktualisiert von: Tim Stauch