DFTB+, a software package for efficient approximate density functional theory based atomistic simulations
Hourahine, B., Aradi, B., Blum, V., Bonafé, F., Buccheri, A., Camacho, C., Cevallos, C., Deshaye, M. Y., Dumitrică, T., Dominguez, A., Ehlert, S., Elstner, M., van der Heide, T., Hermann, J., Irle, S., Kranz, J. J., Köhler, C., Kowalczyk, T., Kubař, T., Lee, I. S., Lutsker, V., Maurer, R. J., Min, S. K., Mitchell, I., Negre, C., Niehaus, T. A., Niklasson, A. M. N., Page, A. J., Pecchia, A., Penazzi, G., Persson, M. P., Řezáč, J., Sánchez, C. G., Sternberg, M., Stöhr, M., Stuckenberg, F., Tkatchenko, A., Yu, V. W.-z., Frauenheim, T.
Published in The Journal of chemical physics (31.03.2020)
Published in The Journal of chemical physics (31.03.2020)
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Journal Article
P∩N Bridged Cu(I) Dimers Featuring Both TADF and Phosphorescence. From Overview towards Detailed Case Study of the Excited Singlet and Triplet States
Hofbeck, Thomas, Niehaus, Thomas A., Fleck, Michel, Monkowius, Uwe, Yersin, Hartmut
Published in Molecules (Basel, Switzerland) (04.06.2021)
Published in Molecules (Basel, Switzerland) (04.06.2021)
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Journal Article
Parametrization and Benchmark of Long-Range Corrected DFTB2 for Organic Molecules
Vuong, Van Quan, Akkarapattiakal Kuriappan, Jissy, Kubillus, Maximilian, Kranz, Julian J, Mast, Thilo, Niehaus, Thomas A, Irle, Stephan, Elstner, Marcus
Published in Journal of chemical theory and computation (09.01.2018)
Published in Journal of chemical theory and computation (09.01.2018)
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Journal Article
Time-Dependent Extension of the Long-Range Corrected Density Functional Based Tight-Binding Method
Kranz, Julian J, Elstner, Marcus, Aradi, Bálint, Frauenheim, Thomas, Lutsker, Vitalij, Garcia, Adriel Dominguez, Niehaus, Thomas A
Published in Journal of chemical theory and computation (11.04.2017)
Published in Journal of chemical theory and computation (11.04.2017)
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Journal Article
An efficient approximate algorithm for nonadiabatic molecular dynamics
Hanasaki, Kota, Kanno, Manabu, Niehaus, Thomas A, Kono, Hirohiko
Published in The Journal of chemical physics (28.12.2018)
Published in The Journal of chemical physics (28.12.2018)
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Journal Article
The Fragment Molecular Orbital Method Based on Long-Range Corrected Density-Functional Tight-Binding
Vuong, Van Quan, Nishimoto, Yoshio, Fedorov, Dmitri G, Sumpter, Bobby G, Niehaus, Thomas A, Irle, Stephan
Published in Journal of chemical theory and computation (14.05.2019)
Published in Journal of chemical theory and computation (14.05.2019)
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Journal Article
Pathways to fluorescence via restriction of intramolecular motion in substituted tetraphenylethylenes
Li, Yingchao, Aquino, Adélia J A, Siddique, Farhan, Niehaus, Thomas A, Lischka, Hans, Nachtigallová, Dana
Published in Physical chemistry chemical physics : PCCP (19.01.2022)
Published in Physical chemistry chemical physics : PCCP (19.01.2022)
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Journal Article
Efficient Emission Facilitated by Multiple Energy Level Transitions in Uniform Graphitic Carbon Nitride Films Deposited by Thermal Vapor Condensation
Bian, Juncao, Li, Jianfu, Kalytchuk, Sergii, Wang, Yu, Li, Qian, Lau, Tsz Chun, Niehaus, Thomas A., Rogach, Andrey L., Zhang, Rui-Qin
Published in Chemphyschem (07.04.2015)
Published in Chemphyschem (07.04.2015)
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Journal Article
Pulse shape and molecular orientation determine the attosecond charge migration in Caffeine
Niehaus, Thomas A., Meziane, Mehdi, Lepine, Franck, Marciniak, Alexandre, Yamazaki, Kaoru, Kono, Hirohiko
Published in The European physical journal. B, Condensed matter physics (01.07.2018)
Published in The European physical journal. B, Condensed matter physics (01.07.2018)
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Journal Article
Extensions of the Time-Dependent Density Functional Based Tight-Binding Approach
Domínguez, A, Aradi, B, Frauenheim, T, Lutsker, V, Niehaus, T. A
Published in Journal of chemical theory and computation (12.11.2013)
Published in Journal of chemical theory and computation (12.11.2013)
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Journal Article
Charge transfer excitations from particle-particle random phase approximation-Opportunities and challenges arising from two-electron deficient systems
Yang, Yang, Dominguez, Adriel, Zhang, Du, Lutsker, Vitalij, Niehaus, Thomas A, Frauenheim, Thomas, Yang, Weitao
Published in The Journal of chemical physics (28.03.2017)
Published in The Journal of chemical physics (28.03.2017)
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Journal Article
Ultrafast Nonadiabatic Cascade and Subsequent Photofragmentation of Extreme Ultraviolet Excited Caffeine Molecule
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
Published in The journal of physical chemistry letters (20.12.2018)
Published in The journal of physical chemistry letters (20.12.2018)
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Journal Article
Single lung transplantation from a donor 8 months after double lung transplantation
Bobylev, D., Salman, J., Sommer, W., Ius, F., Siemeni, T., Avsar, M., Kühn, C., Niehaus, A., Gottlieb, J., Haverich, A., Tudorache, I., Warnecke, G.
Published in American journal of transplantation (01.05.2018)
Published in American journal of transplantation (01.05.2018)
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Journal Article
Providing Access to Genomic Variant Knowledge in a Healthcare Setting: A Vision for the ClinGen Electronic Health Records Workgroup
Overby, C L, Heale, B, Aronson, S, Cherry, J M, Dwight, S, Milosavljevic, A, Nelson, T, Niehaus, A, Weaver, M A, Ramos, E M, Williams, M S
Published in Clinical pharmacology and therapeutics (01.02.2016)
Published in Clinical pharmacology and therapeutics (01.02.2016)
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