Electronic and optical properties of fluorinated graphene within many-body Green’s function framework von Wang, Kangli, Shao, Jingjing, Paulus, Beate

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Computational Modelling of Pyrrolic MN4 Motifs Embedded in Graphene for Catalyst Design von Low, Jian Liang, Paulus, Beate

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On the physisorption of water on graphene: a CCSD(T) study von VOLOSHINA, Elena, USVYAT, Denis, SCHIITZ, Martin, DEDKOV, Yuriy, PAULUS, Beate

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Preserving π-conjugation in covalently functionalized carbon nanotubes for optoelectronic applications von Setaro, Antonio, Adeli, Mohsen, Glaeske, Mareen, Przyrembel, Daniel, Bisswanger, Timo, Gordeev, Georgy, Maschietto, Federica, Faghani, Abbas, Paulus, Beate, Weinelt, Martin, Arenal, Raul, Haag, Rainer, Reich, Stephanie

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ORBKIT: A modular python toolbox for cross-platform postprocessing of quantum chemical wavefunction data von Hermann, Gunter, Pohl, Vincent, Tremblay, Jean Christophe, Paulus, Beate, Hege, Hans-Christian, Schild, Axel

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A Mechanistic Perspective on Plastically Flexible Coordination Polymers von Bhattacharya, Biswajit, Michalchuk, Adam A. L., Silbernagl, Dorothee, Rautenberg, Max, Schmid, Thomas, Feiler, Torvid, Reimann, Klaus, Ghalgaoui, Ahmed, Sturm, Heinz, Paulus, Beate, Emmerling, Franziska

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Quantum control of electronic fluxes during adiabatic attosecond charge migration in degenerate superposition states of benzene von Jia, Dongming, Manz, Jörn, Paulus, Beate, Pohl, Vincent, Tremblay, Jean Christophe, Yang, Yonggang

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Understanding Charge Transport in Triarylmethyl-Based Spintronic Nanodevices von Shao, Jingjing, Alcón, Isaac, Paulus, Beate, Tremblay, Jean Christophe

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Chiroptical inversion of a planar chiral redox-switchable rotaxane von Gaedke, Marius, Witte, Felix, Anhäuser, Jana, Hupatz, Henrik, Schröder, Hendrik V, Valkonen, Arto, Rissanen, Kari, Lützen, Arne, Paulus, Beate, Schalley, Christoph A

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Cluster Formation Effect of Water on Pristine and Defective MoS2 Monolayers von Wang, Kangli, Paulus, Beate

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Electronic Current Mapping of Transport through Defective Zigzag Graphene Nanoribbons von Shao, Jingjing, Pohl, Vincent, Marsoner Steinkasserer, Lukas Eugen, Paulus, Beate, Tremblay, Jean Christophe

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Edge Effect in Electronic and Transport Properties of 1D Fluorinated Graphene Materials von Shao, Jingjing, Paulus, Beate

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The Interplay of Weakly Coordinating Anions and the Mechanical Bond: A Systematic Study of the Explicit Influence of Counterions on the Properties of (Pseudo)rotaxanes von Witte, J Felix, Wasternack, Janos, Wei, Shenquan, Schalley, Christoph A, Paulus, Beate

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Multireference calculations for ring inversion and double bond shifting in cyclooctatetraene von Schild, Axel, Paulus, Beate

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Chemical Adsorption of HF, HCl, and H2O onto YF3 and Isostructural HoF3 Surfaces by First Principles von Anders, Jennifer, Wiedenhaupt, Henrik, Paulus, Beate

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First-Principle Investigation of Hypothetical NiF4 Crystal Structures von Lindič, Tilen, Schulz, Anthony, Paulus, Beate

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Samarium Diiodide Acting on Acetone-Modeling Single Electron Transfer Energetics in Solution von Steiner, Luca, Achazi, Andreas J, Vlaisavljevich, Bess, Miro, Pere, Paulus, Beate, Kelterer, Anne-Marie

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Comparative high-pressure investigations of Ag2ZnSnS4 and Ag2CdSnS4 compounds von Suss, Nicole Yvonne, Heppke, Eva M., Voloshina, Elena, Schifferle, Lukas, Lobanov, Sergey S., Speziale, Sergio, Reichmann, Hans Josef, Küllmey, Tim, Paulus, Beate, Lerch, Martin, Efthimiopoulos, Ilias

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High-pressure behavior of disordered kesterite-type Cu2ZnSnS4 von Efthimiopoulos, Ilias, Küllmey, Tim, Speziale, Sergio, Pakhomova, Anna S., Quennet, Marcel, Paulus, Beate, Ritscher, Anna, Lerch, Martin

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Theoretical Study on the Lewis Acidity of the Pristine AlF3 and Cl-Doped alpha-AlF3 Surfaces von Becker, Christian, Braun, Thomas, Paulus, Beate

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