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 - TY - JOUR AU - Ibaceta-Jaña, Josefa AU - Chugh, Manjusha AU - Novikov, Alexander S. AU - Mirhosseini, Hossein AU - Kühne, Thomas AU - Szyszka, Bernd AU - Wagner, Markus R. AU - Muydinov, Ruslan ID - 33690 IS - 38 JF - The Journal of Physical Chemistry C KW - Surfaces KW - Coatings and Films KW - Physical and Theoretical Chemistry KW - General Energy KW - Electronic KW - Optical and Magnetic Materials SN - 1932-7447 TI - Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? VL - 126 ER - TY - JOUR AU - Lepre, Enrico AU - Heske, Julian Joachim AU - Nowakowski, Michal AU - Scoppola, Ernesto AU - Zizak, Ivo AU - Heil, Tobias AU - Kühne, Thomas AU - Antonietti, Markus AU - López-Salas, Nieves AU - Albero, Josep ID - 33683 JF - Nano Energy KW - Electrical and Electronic Engineering KW - General Materials Science KW - Renewable Energy KW - Sustainability and the Environment SN - 2211-2855 TI - Ni-based electrocatalysts for unconventional CO2 reduction reaction to formic acid VL - 97 ER - TY - DATA AU - Balos, Vasileios AU - Kaliannan, Naveen Kumar AU - Elgabarty, Hossam AU - Wolf, Martin AU - Kühne, Thomas AU - Sajadi, Mohsen ID - 33688 TI - Time resolved THz-Raman spectroscopy reveals that cations and anions distinctly modify intermolecular interactions of water ER - TY - JOUR AU - Odziomek, Mateusz AU - Giusto, Paolo AU - Kossmann, Janina AU - Tarakina, Nadezda V. AU - Heske, Julian Joachim AU - Rivadeneira, Salvador M. AU - Keil, Waldemar AU - Schmidt, Claudia AU - Mazzanti, Stefano AU - Savateev, Oleksandr AU - Perdigón‐Toro, Lorena AU - Neher, Dieter AU - Kühne, Thomas AU - Antonietti, Markus AU - López‐Salas, Nieves ID - 33687 IS - 40 JF - Advanced Materials KW - Mechanical Engineering KW - Mechanics of Materials KW - General Materials Science SN - 0935-9648 TI - “Red Carbon”: A Rediscovered Covalent Crystalline Semiconductor VL - 34 ER - TY - JOUR AB - Near ambient pressure XPS in nitrogen atmosphere was utilized to investigate gas-solid interactions within porous SiO2 films ranging from 30 to 75 nm thickness. The films were differentiated in terms of porosity and roughness. The XPS N1s core levels of the N2 gas in presence of the SiO2 samples showed variations in width, binding energy and line shape. The width correlated with the surface charge induced in the dielectric films upon X-ray irradiation. The observed different binding energies observed for the N1s peak can only partly be associated with intrinsic work function differences between the samples, opening the possibility that the effect of physisorption at room temperature could be detected by a shift in the measured binding energy. However, the signals also show an increasing asymmetry with rising surface charge. This might be associated with the formation of vertical electrical gradients within the dielectric porous thin films, which complicates the assignment of binding energy positions to specific surface-related effects. With the support of Monte Carlo and first principles density functional theory calculations, the observed shifts were discussed in terms of the possible formation of transitory dipoles upon N2 physisorption within the porous SiO2 films. AU - de los Arcos, Teresa AU - Weinberger, Christian AU - Zysk, Frederik AU - Raj Damerla, Varun AU - Kollmann, Sabrina AU - Vieth, Pascal AU - Tiemann, Michael AU - Kühne, Thomas AU - Grundmeier, Guido ID - 33691 JF - Applied Surface Science KW - Surfaces KW - Coatings and Films KW - Condensed Matter Physics KW - Surfaces and Interfaces KW - General Physics and Astronomy KW - General Chemistry SN - 0169-4332 TI - Challenges in the interpretation of gas core levels for the determination of gas-solid interactions within dielectric porous films by ambient pressure XPS VL - 604 ER - TY - JOUR AB - In the spatial confinement of cylindrical mesopores with diameters of a few nanometers, water molecules experience restrictions in hydrogen bonding. This leads to a different behavior regarding the molecular orientational freedom (‘structure of water') compared to the bulk liquid state. In addition to the pore size, the behavior is also strongly affected by the strength of the pore wall-to-water interactions, that is, the pore wall polarity. In this work, this is studied both experimentally and theoretically. The surface polarity of mesoporous silica (SiO2) is modified by functionalization with trimethylsilyl moieties, resulting in a change from a hydrophilic (pristine) to a hydrophobic pore wall. The mesopore surface is characterized by N2 and H2O sorption experiments. Those results are combined with IR spectroscopy to investigate pore wall-to-water interactions leading to different structures of water in the mesopore. Furthermore, the water's structure is studied theoretically to gain deeper insight into the interfacial interactions. For this purpose, the structure of water is analyzed by pairing densities, coordination, and angular distributions with a novel adaptation of surface-specific sum-frequency generation calculation for pore environments. AU - Weinberger, Christian AU - Zysk, Frederik AU - Hartmann, Marc AU - Kaliannan, Naveen AU - Keil, Waldemar AU - Kühne, Thomas AU - Tiemann, Michael ID - 33685 IS - 20 JF - Advanced Materials Interfaces KW - Mechanical Engineering KW - Mechanics of Materials SN - 2196-7350 TI - The Structure of Water in Silica Mesopores – Influence of the Pore Wall Polarity VL - 9 ER - TY - JOUR AU - Yang, Y. AU - Cheramy, J. AU - Brehm, Martin AU - Xu, Y. ID - 45007 JF - ChemPhysChem TI - Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations VL - 23 (11) ER - TY - JOUR AU - Chahal, R. AU - Roy, S. AU - Brehm, Martin AU - Banerjee, S. AU - Bryantsev, V. AU - Lam, S. ID - 45010 JF - JACS Au TI - Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt VL - 2 (12) ER - TY - JOUR AU - Taherivardanjani, S. AU - Blasius, J. AU - Brehm, Martin AU - Dötzer, R. AU - Kirchner, B. ID - 45008 JF - J. Phys. Chem. A TI - Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives VL - 126 (40) ER - TY - JOUR AU - Frömbgen, T. AU - Blasius, J. AU - Alizadeh, V. AU - Chaumont, A. AU - Brehm, Martin AU - Kirchner, B. ID - 45009 JF - J. Chem. Inf. Model. TI - Cluster Analysis in Liquids: A Novel Tool in TRAVIS VL - 62 (22) ER -