Schulze Lammers, B., López-Salas, N., Stein Siena, J., Mirhosseini, H., Yesilpinar, D., Heske, J. J., Kühne, T., Fuchs, H., Antonietti, M., &; Mönig, H. (2022). Real-Space Identification of Non-Noble Single Atomic Catalytic Sites within Metal-Coordinated Supramolecular Networks. ACS Nano, 16(9), 14284–14296.https://doi.org/10.1021/acsnano.2c04439 
LibreCat: /record/33676
DOI: 10.1021/acsnano.2c04439

Elizabeth, A., Sahoo, S. K., Phirke, H., Kodalle, T., Kühne, T., Audinot, J.-N., Wirtz, T., Redinger, A., Kaufmann, C. A., Mirhosseini, H., &; Mönig, H. (2022). Surface Passivation and Detrimental Heat-Induced Diffusion Effects in RbF-Treated Cu(In,Ga)Se<sub>2</sub> Solar Cell Absorbers. ACS Applied Materials &;amp; Interfaces, 14(29), 34101–34112.https://doi.org/10.1021/acsami.2c08257 
LibreCat: /record/33686
DOI: 10.1021/acsami.2c08257

Raghuwanshi, M., Chugh, M., Sozzi, G., Kanevce, A., Kühne, T., Mirhosseini, H., Wuerz, R., &; CojocaruMirédin, O. (2022). Fingerprints Indicating Superior Properties of Internal Interfaces in Cu(In,Ga)Se            <sub>2</sub>            ThinFilm Solar Cells. Advanced Materials, 34(37), Article 2203954.https://doi.org/10.1002/adma.202203954 
LibreCat: /record/33689
DOI: 10.1002/adma.202203954

Ibaceta-Jaña, J., Chugh, M., Novikov, A. S., Mirhosseini, H., Kühne, T., Szyszka, B., Wagner, M. R., &; Muydinov, R. (2022). Do Lead Halide Hybrid Perovskites Have Hydrogen Bonds? The Journal of Physical Chemistry C, 126(38), 16215–16226.https://doi.org/10.1021/acs.jpcc.2c02984 
LibreCat: /record/33690
DOI: 10.1021/acs.jpcc.2c02984

Wang, X., Kormath Madam Raghupathy, R., Querebillo, C. J., Liao, Z., Li, D., Lin, K., Hantusch, M., Sofer, Z., Li, B., Zschech, E., Weidinger, I. M., Kühne, T., Mirhosseini, H., Yu, M., &; Feng, X. (2021). Interfacial Covalent Bonds Regulated Electron-Deficient 2D Black Phosphorus for Electrocatalytic Oxygen Reactions. Advanced Materials, 33(20), 2008752.https://doi.org/10.1002/adma.202008752 
LibreCat: /record/22220
DOI: https://doi.org/10.1002/adma.202008752

Ghasemi, A., Mirhosseini, H., &; Kühne, T. (2021). Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a N5 study. Phys. Chem. Chem. Phys., 23, 6422–6432.https://doi.org/10.1039/D0CP06185A 
LibreCat: /record/29700
DOI: 10.1039/D0CP06185A

Chugh, M., Jain, M., Wang, G., Nia, A. S., Mirhosseini, H., &; Kühne, T. (2021). A combinatorial study of electrochemical anion intercalation into graphite. Materials Research Express, 8(8), Article 085502.https://doi.org/10.1088/2053-1591/ac1965 
LibreCat: /record/33655
DOI: 10.1088/2053-1591/ac1965

Mirhosseini, H., Tahmasbi, H., Kuchana, S. R., Ghasemi, A., &; Kühne, T. (2021). An automated approach for developing neural network interatomic potentials with FLAME. Computational Materials Science, 197, Article 110567.https://doi.org/10.1016/j.commatsci.2021.110567 
LibreCat: /record/33657
DOI: 10.1016/j.commatsci.2021.110567

Ranjbar, A., Mirhosseini, H., &; Kühne, T. (2021). On topological materials as photocatalysts for water splitting by visible light. Journal of Physics: Materials, 5(1), Article 015001.https://doi.org/10.1088/2515-7639/ac363d 
LibreCat: /record/33659
DOI: 10.1088/2515-7639/ac363d

Elizabeth, A., Conradi, H., K. Sahoo, S., Kodalle, T., A. Kaufmann, C., Kühne, T.,https://doi.org/10.1016/j.actamat.2020.09.028__Mönig, H. (2020). Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films. Acta Materialia, 200.https://doi.org/10.1016/j.actamat.2020.09.028 
LibreCat: /record/19823
DOI: https://doi.org/10.1016/j.actamat.2020.09.028

Wiebeler, H., Kormath Madam Raghupathy, R., Mirhosseini, S. H., &; Kühne, T. (2020). Virtual screening of nitrogen-, phosphorous- and halide-containing materials as p-type transparent conductors. Journal of Physics: Materials, 4(1), 015004.https://doi.org/10.1088/2515-7639/abc762 
LibreCat: /record/21241
DOI: 10.1088/2515-7639/abc762

Elizabeth, A., Sahoo, S. K., Lockhorn, D., Timmer, A., Aghdassi, N., Zacharias, H., Kühne, T., Siebentritt, S., Mirhosseini, H., &; Mönig, H. (2020).https://doi.org/10.1103/PhysRevMaterials.4.063401__Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces. Phys. Rev. Materials, 4, 063401.https://doi.org/10.1103/PhysRevMaterials.4.063401 
LibreCat: /record/19844
DOI: 10.1103/PhysRevMaterials.4.063401

Mirhosseini, S. H., Kormath Madam Raghupathy, R., Sahoo, S. K., Wiebeler, H., Chugh, M., &; Kühne, T. (2020). In silico investigation of Cu(In,Ga)Se2-based solar cells. Phys. Chem. Chem. Phys., 22, 26682–26701.https://doi.org/10.1039/D0CP04712K 
LibreCat: /record/21112
DOI: 10.1039/D0CP04712K

Yu, M., Chandrasekhar, N., Kormath Madam Raghupathy, R., Ly, K. H., Zhang, H., Dmitrieva, E., Liang, C., Lu, X., Kühne, T., Mirhosseini, S. H., Weidinger, I. M., &; Feng, X. (2020). A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. Journal of the American Chemical Society, 142(46), 19570–19578.https://doi.org/10.1021/jacs.0c07992 
LibreCat: /record/21240
DOI: 10.1021/jacs.0c07992

Ibaceta-Jaña, J., Muydinov, R., Rosado, P., Mirhosseini, H., Chugh, M., Nazarenko, O., Dirin, D. N., Heinrich, D., Wagner, M. R., Kühne, T., Szyszka, B., Kovalenko, M. V., &; Hoffmann, A. (2020). Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy. Phys. Chem. Chem. Phys., 22, 5604–5614.https://doi.org/10.1039/C9CP06568G 
LibreCat: /record/17374
DOI: 10.1039/C9CP06568G

Schöppe, P., Schönherr, S., Chugh, M., Mirhosseini, H., Jackson, P., Wuerz, R., Ritzer, M., Johannes, A., Martínez-Criado, G., Wisniewski, W., Schwarz, T., T. Plass, C., Hafermann, M., Kühne, T., S. Schnohr, C., &; Ronning, C. (2020). Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. Nano Energy, 71, 104622.https://doi.org/10.1016/j.nanoen.2020.104622 
LibreCat: /record/17376
DOI: https://doi.org/10.1016/j.nanoen.2020.104622

Majumdar, I., Sahoo, S. K., Parvan, V., Mirhosseini, H., Chacko, B., Wang, Y., Greiner, D., Kühne, T., Schlatmann, R., &; Lauermann, I. (2020). Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study. Applied Surface Science, 538, Article 148085.https://doi.org/10.1016/j.apsusc.2020.148085 
LibreCat: /record/33646
DOI: 10.1016/j.apsusc.2020.148085

Kodalle, T., Kormath Madam Raghupathy, R., Bertram, T., Maticiuc, N., Yetkin, H. A., Gunder, R.,https://doi.org/10.1002/pssr.201800564__Mirhosseini, H. (2019). Properties of Co-Evaporated RbInSe2 Thin Films. Physica Status Solidi (RRL)--Rapid Research Letters, 13(3), 1800564.https://doi.org/10.1002/pssr.201800564 
LibreCat: /record/13211
DOI: 10.1002/pssr.201800564

Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne, T., Becerril-Romero, I., Pérez-Rodríguez, A., Kaufmann, C. A., &; Izquierdo-Roca, V. (2019). Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C, 1285–1291.https://doi.org/10.1021/acs.jpcc.9b08781 
LibreCat: /record/15723
DOI: 10.1021/acs.jpcc.9b08781

Chugh, M., Kühne,https://doi.org/10.1021/acsami.9b02158__Thomas D., &; Mirhosseini, H. (2019). Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials &; Interfaces, 11(16), 1482114829.https://doi.org/10.1021/acsami.9b02158 
LibreCat: /record/13230
DOI: 10.1021/acsami.9b02158

Chugh, M., Kühne, T., &; Mirhosseini, S. H. (2019). Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials &; Interfaces, 14821–14829.https://doi.org/10.1021/acsami.9b02158 
LibreCat: /record/15726
DOI: 10.1021/acsami.9b02158

Kormath Madam Raghupathy, R., Kühne, T., Henkelman, G., &; Mirhosseini, H. (2019). Alkali Atoms Diffusion Mechanism in CuInSe            2            Explained by Kinetic Monte Carlo Simulations. Advanced Theory and Simulations, Article 1900036.https://doi.org/10.1002/adts.201900036 
LibreCat: /record/15725
DOI: 10.1002/adts.201900036

Sahoo, S., Kormath Madam Raghupathy, R., Kühne, T., &; Mirhosseini, H. (2018). Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. J. Phys. Chem. C, 122(37), 21202–21209.https://doi.org/10.1021/acs.jpcc.8b06709 
LibreCat: /record/13209
DOI: 10.1021/acs.jpcc.8b06709

Kormath Madam Raghupathy, R., Wiebeler, H., Kühne, T., Felser, C., &; Mirhosseini, H. (2018). Database screening of ternary chalcogenides for p-type transparent conductors. Chemistry of Materials, 30(19), 6794–6800.https://doi.org/10.1021/acs.chemmater.8b02719 
LibreCat: /record/13210
DOI: 10.1021/acs.chemmater.8b02719

Kormath Madam Raghupathy, R., Kühne, T., Felser, C., &; Mirhosseini, H. (2018). Rational design of transparent p-type conducting non-oxide materials from high-throughput calculations. Journal of Materials Chemistry C, 6(3), 541–549.https://doi.org/10.1039/C7TC05311H  
LibreCat: /record/13208
DOI: https://doi.org/10.1039/C7TC05311H 

Kodalle, T., Kormath Madam Raghupathy, R., Bertram, T., Maticiuc, N., Yetkin, H. A., Gunder, R., Schlatmann, R., Kühne, T., Kaufmann, C. A., &; Mirhosseini, S. H. (2018). Properties of CoEvaporated RbInSe            2            Thin Films. Physica Status Solidi (RRL) – Rapid Research Letters, Article 1800564.https://doi.org/10.1002/pssr.201800564 
LibreCat: /record/15727
DOI: 10.1002/pssr.201800564

Naumov, P., Barkalov, O., Mirhosseini, H., Felser, C., &; A Medvedev, S. (2016). Atomic and electronic structures evolution of the narrow band gap semiconductor ASe under high pressure. Journal of Physics: Condensed Matter, 28(38), 385801.https://doi.org/10.1088/0953-8984/28/38/385801 
LibreCat: /record/19842
DOI: 10.1088/0953-8984/28/38/385801

Thonig, D., Rauch, T., Mirhosseini, H., Henk, J., Mertig, I., Wortelen, H.,https://doi.org/10.1103/physrevb.94.155132__Donath, M. (2016). Existence of topological nontrivial surface states in strained transition metals: W, Ta, Mo, and Nb. Physical Review B.https://doi.org/10.1103/physrevb.94.155132 
LibreCat: /record/15731
DOI: 10.1103/physrevb.94.155132

Mirhosseini, H., Kiss, J., Roma, G., &; Felser, C. (2016). Reducing the Schottky barrier height at the MoSe2/Mo(110) interface in thin-film solar cells: Insights from first-principles calculations. Thin Solid Films, 143–147.https://doi.org/10.1016/j.tsf.2016.03.053 
LibreCat: /record/15732
DOI: 10.1016/j.tsf.2016.03.053

Miyamoto, K., Wortelen, H., Mirhosseini, H., Okuda, T., Kimura, A., Iwasawa, H.,https://doi.org/10.1103/physrevb.93.161403__Donath, M. (2016). Orbital-symmetry-selective spin characterization of Dirac-cone-like state on W(110). Physical Review B.https://doi.org/10.1103/physrevb.93.161403 
LibreCat: /record/15733
DOI: 10.1103/physrevb.93.161403

Ghorbani, E., Kiss, J., Mirhosseini, H., Schmidt, M., Windeln, J., Kühne, T., &; Felser, C. (2016). Insights into Intrinsic Defects and the Incorporation of Na and K in the Cu2ZnSnSe4 Thin-Film Solar Cell Material from Hybrid-Functional Calculations. The Journal of Physical Chemistry C, 2064–2069.https://doi.org/10.1021/acs.jpcc.5b11022 
LibreCat: /record/15734
DOI: 10.1021/acs.jpcc.5b11022

Ghorbani, E., Kiss, J., Mirhosseini, H., Roma, G., Schmidt, M., Windeln, J.,https://doi.org/10.1021/acs.jpcc.5b07639__Felser, C. (2015). Hybrid-Functional Calculations on the Incorporation of Na and K Impurities into the CuInSe2 and CuIn5Se8 Solar-Cell Materials. The Journal of Physical Chemistry C, 25197–25203.https://doi.org/10.1021/acs.jpcc.5b07639 
LibreCat: /record/15736
DOI: 10.1021/acs.jpcc.5b07639