Exact non-adiabatic coupling vectors for the time-dependent density functional based tight-binding method von Niehaus, Thomas A.

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Charge-transfer excited states in phosphorescent organo-transition metal compounds: a difficult case for time dependent density functional theory? von Niehaus, Thomas A., Hofbeck, Thomas, Yersin, Hartmut

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P∩N Bridged Cu(I) Dimers Featuring Both TADF and Phosphorescence. From Overview towards Detailed Case Study of the Excited Singlet and Triplet States von Hofbeck, Thomas, Niehaus, Thomas A., Fleck, Michel, Monkowius, Uwe, Yersin, Hartmut

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Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method von Kranz, Julian J, Elstner, Marcus, Aradi, Bálint, Frauenheim, Thomas, Lutsker, Vitalij, Garcia, Adriel Dominguez, Niehaus, Thomas A

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Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules von Vuong, Van Quan, Akkarapattiakal Kuriappan, Jissy, Kubillus, Maximilian, Kranz, Julian J, Mast, Thilo, Niehaus, Thomas A, Irle, Stephan, Elstner, Marcus

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The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding von Vuong, Van Quan, Nishimoto, Yoshio, Fedorov, Dmitri G, Sumpter, Bobby G, Niehaus, Thomas A, Irle, Stephan

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Pathways to fluorescence via restriction of intramolecular motion in substituted tetraphenylethylenes von Li, Yingchao, Aquino, Adélia J A, Siddique, Farhan, Niehaus, Thomas A, Lischka, Hans, Nachtigallová, Dana

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Efficient Emission Facilitated by Multiple Energy Level Transitions in Uniform Graphitic Carbon Nitride Films Deposited by Thermal Vapor Condensation von Bian, Juncao, Li, Jianfu, Kalytchuk, Sergii, Wang, Yu, Li, Qian, Lau, Tsz Chun, Niehaus, Thomas A., Rogach, Andrey L., Zhang, Rui-Qin

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An efficient approximate algorithm for nonadiabatic molecular dynamics von Hanasaki, Kota, Kanno, Manabu, Niehaus, Thomas A., Kono, Hirohiko

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Pulse shape and molecular orientation determine the attosecond charge migration in Caffeine von Niehaus, Thomas A., Meziane, Mehdi, Lepine, Franck, Marciniak, Alexandre, Yamazaki, Kaoru, Kono, Hirohiko

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Non-adiabatic Couplings in Surface Hopping with Tight Binding Density Functional Theory: The Case of Molecular Motors von Díaz Mirón, Gonzalo, Lien-Medrano, Carlos R., Banerjee, Debarshi, Monti, Marta, Aradi, Bálint, Sentef, Michael A., Niehaus, Thomas A., Hassanali, Ali

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How the Size and Density of Charge-Transfer Excitons Depend on Heterojunction’s Architecture von Varella, Márcio T. do N, Stojanović, Ljiljana, Vuong, Van Quan, Irle, Stephan, Niehaus, Thomas A, Barbatti, Mario

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Range separated functionals in the density functional based tight-binding method: Formalism von Niehaus, Thomas A., Della Sala, Fabio

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Analytical Time-Dependent Long-Range Corrected Density Functional Tight Binding (TD-LC-DFTB) Gradients in DFTB+: Implementation and Benchmark for Excited-State Geometries and Trans... von Sokolov, Monja, Bold, Beatrix M, Kranz, Julian J, Höfener, Sebastian, Niehaus, Thomas A, Elstner, Marcus

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Light Absorption of Contacted Molecules: Insights and Impediments from Atomistic Simulations von Niehaus, Thomas A, Frauenheim, Thomas, Korff, Björn

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Ultrafast Nonadiabatic Cascade and Subsequent Photofragmentation of Extreme Ultraviolet Excited Caffeine Molecule von Marciniak, Alexandre, Yamazaki, Kaoru, Maeda, Satoshi, Reduzzi, Maurizio, Despré, Victor, Hervé, Marius, Meziane, Mehdi, Niehaus, Thomas A, Loriot, Vincent, Kuleff, Alexander I, Schindler, Baptiste, Compagnon, Isabelle, Sansone, Guiseppe, Lépine, Franck

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SCC-DFTB Parametrization for Boron and Boranes von Grundkötter-Stock, Bernhard, Bezugly, Viktor, Kunstmann, Jens, Cuniberti, Gianaurelio, Frauenheim, Thomas, Niehaus, Thomas A

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Signatures in vibrational and UV-visible absorption spectra for identifying cyclic hydrocarbons by graphene fragments von Meng, Yan, Wu, Qi, Chen, Lei, Wangmo, Sonam, Gao, Yang, Wang, Zhigang, Zhang, Rui-Qin, Ding, Dajun, Niehaus, Thomas A, Frauenheim, Thomas

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Effect of Line Defects on the Electrical Transport Properties of Monolayer MoS Sheet von Sengupta, Amretashis, Saha, Dipankar, Niehaus, Thomas A., Mahapatra, Santanu

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Electron–phonon scattering in molecular electronics: from inelastic electron tunnelling spectroscopy to heating effects von Gagliardi, Alessio, Romano, Giuseppe, Pecchia, Alessandro, Carlo, Aldo Di, Frauenheim, Thomas, Niehaus, Thomas A

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