Publikationen

Y. Appiarius, P. Puylaert, J. Werthschu?tz, T. Neudecker, A. Staubitz, “Complexation of Boron and Aluminum with a Bidentate Hydroxy-BN-naphthalene Ligand”, Inorganics 2023, 11, 295.

S. Kumar, B. Demir, A. Dellwisch, L. Colombi Ciacchi, T. Neudecker, “Multiscale Mechanochemical Modeling of Spiropyran-Merocyanine Isomerization in Linear PMMA Polymers”, Macromolecules 2023, 56, 8438-8447.

J. Wong, B. Ganoe, X. Liu, T. Neudecker, J. Lee, J. Liang, Z. Wang, J. Li, A. Rettig, T. Head- Gordon, M. Head-Gordon, “An in-silico NMR laboratory for nuclear magnetic shieldings computed via finite fields: Exploring nucleus-specific renormalizations of MP2 and MP3”, J. Chem. Phys. 2023, 158, 164116.

T. Scheele, T. Neudecker, "Using Oriented External Electric Fields to Manipulate Rupture Forces of Mechanophores", Phys. Chem. Chem. Phys. 2023, 25, 28070-28077.

T. Scheele, T. Neudecker, "How Accurate is Density Functional Theory for Molecules in Electric Fields?", J. Chem. Phys.2023, 159, 124111.

P. Gliese, Y. Apparius, T. Scheele, E. Lork, T. Neudecker, A. Staubitz, "Synthesis and crystal structure of 2-(anthracen-9-yl)-1-(tert-butyl?di?methyl?sil?yl)-3,6-di?hydro-1λ4,2λ4-aza?borinine", Acta Cryst. 2023, E79

S. Kumar, R. Wei?, F. Zeller, T. Neudecker, “Trapping the Transition State in a [2,3]- Sigmatropic Rearrangement by Applying Pressure”, ACS Omega 2022, 7, 45208-45214.

T. M. Gesing, M. M. Murshed, S. Schuh, O. Thu?ringer, K. Kra?mer, T. Neudecker, C. B. Mendive, L. Robben, “Nano-crystalline precursor formation, stability, and transformation to mullite-type visible-light photocatalysts”, J . Mater. Sci. 2022, 57, 19280-19299.

H. Schrey, T. Scheele, C. Ulonska, D. L. Nedder, T. Neudecker, P. Spiteller, M. Stadler, “Alliacane-Type Secondary Metabolites from Submerged Cultures of the Basidiomycete Clitocybe nebularis”, J. Nat. Prod. 2022, 85, 2363-2371.

F. Zeller, E. Berquist, E. Epifanovsky, T. Neudecker, "An efficient implementation of the GOSTSHYP pressure model by applying shell-bounding gaussian 1-electron-3-center integral screening" J. Chem. Phys.2022,  187, 18, 184802.

C.-M. Hsieh,* B. Grabbet,* F. Zeller, S. Benter, T. Scheele, N. Sieroka, T. Neudecker, "Can a Finite Chain of Hydrogen Cyanide Molecules Model a Crystal?",  ChemPhysChem 2022, 23, e202200414. * = gleichwertiger Beitrag beider Autoren.

Y. Appiarius, P. J. Gliese, S. A. W. Segler, P. Rusch, J. Zhang, P. J. Gates, R. Pal, L. A. Malaspina, K. Sugimoto, T. Neudecker, N. C. Bigall, S. Grabowsky, A. A. Bakulin, A. Staubitz, "BN-Substitution in Dithienylpyrenes Prevents Excimer Formation in Solution and in the Solid State", J. Phys. Chem. C 2022, 126, 4563-4576.

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

T. Stauch,* B. Ganoe,* J. Wong, J. Lee, A. Rettig, J. Li, E. Epifanovsky, T. Head-Gordon, M. Head-Gordon, “Molecular magnetisabilities computed via finite fields: assessing alternatives to MP2 and revisiting magnetic exaltations in aromatic and antiaromatic species”, Mol. Phys. 2021, 119, e1990426. *= gleichwertiger Beitrag beider Autoren

S. Kumar, F. Zeller, T. Stauch, "A Two-Step Baromechanical Cycle for Repeated Activation and Deactivation of Mechanophores", J. Phys. Chem. Lett. 2021, 12, 9740-9474

D. G?bel, 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. 2021, 86, 14333–14355

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. 2021, 121, e26208

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, ?. Jász, H. Ji, H. Jiang, B. Kaduk, S. K?hler, 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. Pavo?evi?, Z. Pei, S. Prager, E. I. Proynov, ?. 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

T. Stauch, "A mechanochemical model for the simulation of molecules and molecular crystals under hydrostatic pressure", J. Chem. Phys. 2020, 153, 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. G?bel, D. Duvinage, T. Stauch, B. Nachtsheim, "Nitrile-Substituted 2-(Oxazolinyl)-Phenols: Minimalistic Excited-State Intramolecular Proton Transfer (ESIPT)-Based Fluorophores", J. Mater. Chem. C 2020, 8, 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. *= gleichwertiger Beitrag beider Autoren

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. 2019, 10, 4558-4565

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