TY - JOUR AU - Codescu, M.-A. AU - Kunze, T. AU - Weiß, M. AU - Brehm, Martin AU - Kornilov, O. AU - Sebastiani, D. AU - Nibbering, E. T. J. ID - 45013 JF - J. Phys. Chem. Lett. TI - Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole VL - 14 ER - TY - JOUR AU - Roos, E. AU - Sebastiani, D. AU - Brehm, Martin ID - 45012 JF - Phys. Chem. Chem. Phys. TI - A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures VL - 25 (12) ER - TY - JOUR AU - Radicke, J. AU - Roos, E. AU - Sebastiani, D. AU - Brehm, Martin AU - Kressler, J. ID - 45011 JF - J. Polym. Sci. TI - Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose VL - 61 (5) ER - TY - JOUR AU - Zhang, Ruiming AU - Ruan, Wei AU - Yu, Junyao AU - Gao, Libo AU - Berger, Helmuth AU - Forró, László AU - Watanabe, Kenji AU - Taniguchi, Takashi AU - Ranjbar, Ahmad AU - Belosludov, Rodion V. AU - Kühne, Thomas AU - Bahramy, Mohammad Saeed AU - Xi, Xiaoxiang ID - 33679 IS - 8 JF - Physical Review B SN - 2469-9950 TI - Second-harmonic generation in atomically thin 1TTiSe2 and its possible origin from charge density wave transitions VL - 105 ER - TY - JOUR AU - Khazaei, Mohammad AU - Ranjbar, Ahmad AU - Kang, Yoon‐Gu AU - Liang, Yunye AU - Khaledialidusti, Rasoul AU - Bae, Soungmin AU - Raebiger, Hannes AU - Wang, Vei AU - Han, Myung Joon AU - Mizoguchi, Hiroshi AU - Bahramy, Mohammad S. AU - Kühne, Thomas AU - Belosludov, Rodion V. AU - Ohno, Kaoru AU - Hosono, Hideo ID - 33682 IS - 20 JF - Advanced Functional Materials KW - Electrochemistry KW - Condensed Matter Physics KW - Biomaterials KW - Electronic KW - Optical and Magnetic Materials SN - 1616-301X TI - Electronic Structures of Group III–V Element Haeckelite Compounds: A Novel Family of Semiconductors, Dirac Semimetals, and Topological Insulators VL - 32 ER - TY - JOUR AU - Schulze Lammers, Bertram AU - López-Salas, Nieves AU - Stein Siena, Julya AU - Mirhosseini, Hossein AU - Yesilpinar, Damla AU - Heske, Julian Joachim AU - Kühne, Thomas AU - Fuchs, Harald AU - Antonietti, Markus AU - Mönig, Harry ID - 33676 IS - 9 JF - ACS Nano KW - General Physics and Astronomy KW - General Engineering KW - General Materials Science SN - 1936-0851 TI - Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks VL - 16 ER - TY - GEN AB - Accelerated chemistry at the interface with water has received increasing attention. The mechanisms behind the enhanced reactivity On-Water are not yet clear. In this work we use a Langevin scheme in the spirit of second generation Car-Parrinello to accelerate the second-order density functional Tight-Binding (DFTB2) method in order to investigate the free energy of two Diels-Alder reaction On-Water: the cycloaddition between cyclopentadiene and ethyl cinnamate or thionocinnamate. The only difference between the reactants is the substitution of a carbonyl oxygen for a thiocarbonyl sulfur, making possible the distinction between them as strong and weak hydrogen-bond acceptors. We find a different mechanism for the reaction during the transition states and uncover the role of hydrogen bonds along with the reaction path. Our results suggest that acceleration of Diels-Alder reactions do not arise from an increased number of hydrogen bonds at the transition state and charge transfer plays a significant role. However, the presence of water and hydrogen-bonds is determinant for the catalysis of these reactions. AU - Henao Aristizabal, Andres AU - Gohar, Yomna AU - Whilhelm, René AU - Kühne, Thomas ID - 33678 TI - On the Role of Hydrogen Bond Strength and Charge Transfer of a Diels-Alder Reaction On-Water: Semiempirical and Free Energy Calculations. ER - TY - JOUR AU - Khajehpasha, Ehsan Rahmatizad AU - Finkler, Jonas A. AU - Kühne, Thomas AU - Ghasemi, Alireza ID - 33680 IS - 14 JF - Physical Review B SN - 2469-9950 TI - CENT2: Improved charge equilibration via neural network technique VL - 105 ER - TY - JOUR AU - Elizabeth, Amala AU - Sahoo, Sudhir K. AU - Phirke, Himanshu AU - Kodalle, Tim AU - Kühne, Thomas AU - Audinot, Jean-Nicolas AU - Wirtz, Tom AU - Redinger, Alex AU - Kaufmann, Christian A. AU - Mirhosseini, Hossein AU - Mönig, Harry ID - 33686 IS - 29 JF - ACS Applied Materials & Interfaces KW - General Materials Science SN - 1944-8244 TI - Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers VL - 14 ER - TY - JOUR AU - Raghuwanshi, Mohit AU - Chugh, Manjusha AU - Sozzi, Giovanna AU - Kanevce, Ana AU - Kühne, Thomas AU - Mirhosseini, Hossein AU - Wuerz, Roland AU - Cojocaru‐Mirédin, Oana ID - 33689 IS - 37 JF - Advanced Materials KW - Mechanical Engineering KW - Mechanics of Materials KW - General Materials Science SN - 0935-9648 TI - Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se 2 Thin‐Film Solar Cells VL - 34 ER -