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 1T−TiSe2 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 -