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 -