Articles with public access mandates - Thomas D. KühneLearn more
Not available anywhere: 24
Mixed Grotthuss and Vehicle Transport Mechanism in Proton Conducting Polymers from Ab initio Molecular Dynamics Simulations
GA Ludueña, TD Kühne, D Sebastiani
Chemistry of Materials, 2011
Mandates: German Research Foundation
Nature of the asymmetry in the hydrogen-bond networks of hexagonal ice and liquid water
TD Kühne, RZ Khaliullin
Journal of the American Chemical Society 136 (9), 3395-3399, 2014
Mandates: Swiss National Science Foundation
Database screening of ternary chalcogenides for p-type transparent conductors
R Kormath Madam Raghupathy, H Wiebeler, TD Kühne, C Felser, ...
Chemistry of Materials 30 (19), 6794-6800, 2018
Mandates: Federal Ministry of Education and Research, Germany
Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries
M Chugh, TD Kühne, H Mirhosseini
ACS applied materials & interfaces 11 (16), 14821-14829, 2019
Mandates: Federal Ministry of Education and Research, Germany
Revealing the origin of the beneficial effect of cesium in highly efficient Cu (In, Ga) Se2 solar cells
P Schöppe, S Schönherr, M Chugh, H Mirhosseini, P Jackson, R Wuerz, ...
Nano Energy 71, 104622, 2020
Mandates: Government of Spain, Federal Ministry of Education and Research, Germany
Organic mixed-valence compounds and the overhauser effect in insulating solids
S Pylaeva, P Marx, G Singh, TD Kühne, M Roemelt, H Elgabarty
The Journal of Physical Chemistry A 125 (3), 867-874, 2021
Mandates: German Research Foundation, European Commission
First-Principles Study of 2D Haeckelite C7N as a High-Capacity Anode for Post-Lithium-Ion Batteries
Z Hajiahmadi, SA Ghasemi, TD Kühne, SS Naghavi
ACS Applied Nano Materials 6 (14), 12862-12870, 2023
Mandates: European Commission
Artificial neural networks for the kinetic energy functional of non-interacting fermions
SA Ghasemi, TD Kühne
The Journal of Chemical Physics 154 (7), 2021
Mandates: European Commission
When water becomes an integral part of carbon–combining theory and experiment to understand the zeolite-like water adsorption properties of porous C 2 N materials
J Heske, R Walczak, JD Epping, S Youk, SK Sahoo, M Antonietti, ...
Journal of Materials Chemistry A 9 (39), 22563-22572, 2021
Mandates: European Commission
Efficient PAW‐based bond strength analysis for understanding the In/Si (111)(8× 2)–(4× 1) phase transition
A Lücke, U Gerstmann, TD Kühne, WG Schmidt
Journal of Computational Chemistry 38 (26), 2276-2282, 2017
Mandates: German Research Foundation
Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks
B Schulze Lammers, N López-Salas, J Stein Siena, H Mirhosseini, ...
ACS nano 16 (9), 14284-14296, 2022
Mandates: German Research Foundation, Federal Ministry of Education and Research, Germany
Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations
M Guc, T Kodalle, R Kormath Madam Raghupathy, H Mirhosseini, ...
The Journal of Physical Chemistry C 124 (2), 1285-1291, 2019
Mandates: European Commission, Government of Spain
Theoretical Investigation of the Interaction of the CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water
SK Sahoo, R Kormath Madam Raghupathy, TD Kühne, H Mirhosseini
The Journal of Physical Chemistry C 122 (37), 21202-21209, 2018
Mandates: Federal Ministry of Education and Research, Germany
Effects of KF and RbF treatments on Cu (In, Ga) Se2-based solar cells: A combined photoelectron spectroscopy and DFT study
I Majumdar, SK Sahoo, V Parvan, H Mirhosseini, B Chacko, Y Wang, ...
Applied Surface Science 538, 148085, 2021
Mandates: Federal Ministry of Education and Research, Germany
Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C 3 N 5 study
SA Ghasemi, H Mirhosseini, TD Kühne
Physical Chemistry Chemical Physics 23 (11), 6422-6432, 2021
Mandates: European Commission
Impact of finite‐temperature and condensed‐phase effects on theoretical X‐ray absorption spectra of transition metal complexes
P Müller, K Karhan, M Krack, U Gerstmann, WG Schmidt, M Bauer, ...
Journal of computational chemistry 40 (5), 712-716, 2019
Mandates: German Research Foundation, European Commission, Federal Ministry of …
Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes
P Müller, A Neuba, U Flörke, G Henkel, TD Kühne, M Bauer
The Journal of Physical Chemistry A 123 (16), 3575-3581, 2019
Mandates: German Research Foundation
Axial-Bonding-Driven Dimensionality Effect on the Charge-Density Wave in NbSe2
D Lin, A Ranjbar, X Li, X Huang, Y Huang, H Berger, L Forró, K Watanabe, ...
Nano Letters 22 (23), 9389-9395, 2022
Mandates: Swiss National Science Foundation, National Natural Science Foundation of China
Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se2 Solar Cell Absorbers
A Elizabeth, SK Sahoo, H Phirke, T Kodalle, TD Kühne, JN Audinot, ...
ACS Applied Materials & Interfaces 14 (29), 34101-34112, 2022
Mandates: German Research Foundation, Luxembourg National Research Fund, Federal …
Oxidation/reduction cycles and their reversible effect on the dipole formation at surfaces
A Elizabeth, SK Sahoo, D Lockhorn, A Timmer, N Aghdassi, H Zacharias, ...
Physical Review Materials 4 (6), 063401, 2020
Mandates: German Research Foundation
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