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 

da Silva, M. A. R., Silva, I. F., Xue, Q., Lo, B. T. W., Tarakina, N. V., Nunes, B. N., Adler, P., Sahoo, S. K., Bahnemann, D. W., López-Salas, N., Savateev, A., Ribeiro, C., Kühne, T., Antonietti, M., &; Teixeira, I. F. (2021). Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst. Applied Catalysis B: Environmental, 304, Article 120965.https://doi.org/10.1016/j.apcatb.2021.120965 

Mai, L., Maniar, D., Zysk, F., Schöbel, J., Kühne, T., Loos, K., &; Devi, A. (2021). Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum. Dalton Transactions, 51(4), 1384–1394.https://doi.org/10.1039/d1dt03753f 

Roos, E., &; Brehm, M. (2021). A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures. Phys. Chem. Chem. Phys., 23, 1242–1253.https://doi.org/10.1039/D0CP04537C 

Brehm, M., &; Thomas, M. (2021). Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. Molecules, 26 (7), 1875.https://doi.org/10.3390/molecules26071875 

Roy, S., Brehm, M., Sharma, S., Wu, F., Maltsev, D., Halstenberg, P., Gallington, L., Mahurin, S., Dai, S., Ivanov, A., Margulis, C., &; Bryantsev, V. (2021). Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics. J. Phys. Chem. B, 125 (22), 5971–5982.https://doi.org/10.1021/acs.jpcb.1c03786 

Triolo, A., Pietro, M. E. D., Mele, A., Celso, F. L., Brehm, M., Lisio, V. D., Martinelli, A., Chater, P., &; Russina, O. (2021). Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent. J. Chem. Phys., 154, 244501.https://doi.org/10.1063/5.0054048 

Codescu, M.-A., Weiß, M., Brehm, M., Kornilov, O., Sebastiani, D., &; Nibbering, E. T. J. (2021). Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate. J. Phys. Chem. A, 125 (9), 1845–1859.https://doi.org/10.1021/acs.jpca.0c10191 

Mukherjee, M., Tripathi, D., Brehm, M., Riplinger, C., &; Dutta, A. K. (2021). Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study. J. Chem. Theory Comput., 17 (1), 105–116.https://doi.org/10.1021/acs.jctc.0c00655 

Triolo, A., Celso, F. L., Brehm, M., Lisio, V. D., &; Russina, O. (2021). Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization. J. Mol. Liq., 331, 115750.https://doi.org/10.1016/j.molliq.2021.115750 

Ramaswami, A., Kenter, T., Kühne, T., &; Plessl, C. (2021). Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing. In Applied Reconfigurable Computing. Architectures, Tools, and Applications. Int. Conf. on Applied Reconfigurable Computing. Architectures, Tools, and Applications. Springer International Publishing.https://doi.org/10.1007/978-3-030-79025-7_21 

Ojha, D., &; Kühne, T. D. (2020). “On-The-Fly”https://doi.org/10.3390/molecules25173939__Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface. Molecules, 25.https://doi.org/10.3390/molecules25173939 

Kühne, T., Heske, J. J., &; Prodan, E. (2020). Disordered crystals from first principles II: Transport coefficients. Annals of Physics, 421, 168290.https://doi.org/10.1016/j.aop.2020.168290 

Salem, M. A., &; Kühne, T. D. (2020). Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis. Molecular Physics, 1–6.https://doi.org/10.1080/00268976.2020.1797920 

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 

Sahoo, S. K., Heske, J. J., Antonietti, M., Qin, Q., Oschatz, M., &; Kühne, T. (2020). Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon. ACS Applied Energy Materials, 3(10), 10061–10069.https://doi.org/10.1021/acsaem.0c01740 

Zhou, J., Khazaei, M., Ranjbar, A., Wang, V., Kühne, T. D., Ohno, K.,https://doi.org/10.1039/C9TC06837F__Liang, Y. (2020). Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study. J. Mater. Chem. C, 8, 5211–5221.https://doi.org/10.1039/C9TC06837F 

Kumar Sahoo, S., Heske, J. J., Azadi, S., Zhang, Z., V  Tarakina,https://doi.org/10.1038/s41598-020-62638-z__Nadezda , Oschatz, M.,https://doi.org/10.1038/s41598-020-62638-z__Kühne, T. (2020). On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials. Scientific Reports, 10(1).https://doi.org/10.1038/s41598-020-62638-z 

Elgabarty, H., Kampfrath, T., Bonthuis, D. J., Balos, V., Kaliannan, N. K., Loche, P.,https://doi.org/10.1126/sciadv.aay7074__Sajadi, M. (2020). Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation. Science Advances, 6(17).https://doi.org/10.1126/sciadv.aay7074 

Kühne, T. D., Iannuzzi, M., Del Ben, M., Rybkin, V. V., Seewald, P., Stein, F.,https://doi.org/10.1063/5.0007045__al.,https://doi.org/10.1063/5.0007045__et. (2020). CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152(19), 194103.https://doi.org/10.1063/5.0007045 

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 

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 

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 

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 

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 

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 

Kossmann, J., Piankova, D., Tarakina, N. V., Heske, J. J., Kühne, T., Schmidt, J., Antonietti, M., &; López-Salas, N. (2020). Guanine condensates as covalent materials and the concept of cryptopores. Carbon, 172, 497–505.https://doi.org/10.1016/j.carbon.2020.10.047 

Dreßler, C., Kabbe, G., Brehm, M., &; Sebastiani, D. (2020). Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsPO4 on the Micrometer and Microsecond Scale. J. Chem. Phys., 152 (16), 164110.https://doi.org/10.1063/5.0002167 

Brehm, M., Radicke, J., Pulst, M., Shaabani, F., Sebastiani, D., &; Kressler, J. (2020). Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions. Molecules, 25 (15), 3539.https://doi.org/10.3390/molecules25153539 

Hunold, J., Eisermann, J., Brehm, M., &; Hinderberger, D. (2020). Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water. J. Phys. Chem. B, 124 (39), 8601–8609.https://doi.org/10.1021/acs.jpcb.0c04863 

Scarbath-Evers, L., Hammer, R., Golze, D., Brehm, M., Sebastiani, D., &; Widdra, W. (2020). From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth. Nanoscale, 12, 3834–3845.https://doi.org/10.1039/C9NR06592J 

Dreßler, C., Kabbe, G., Brehm, M., &; Sebastiani, D. (2020). Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations. J. Chem. Phys., 152 (11), 114114.https://doi.org/10.1063/1.5140635 

Weiß, M., &; Brehm, M. (2020). Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence. Molecules, 25 (24), 5861.https://doi.org/10.3390/molecules25245861 

Brehm, M., Thomas, M., Gehrke, S., &; Kirchner, B. (2020). TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation. J. Chem. Phys., 152 (16), 164105.https://doi.org/10.1063/5.0005078 

Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F., Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm, J., Chulkov, S., Mohammad Hossein Bani-Hashemian, M. H. B.-H., Weber, V., Borstnik, U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A.,https://doi.org/10.1063/5.0007045__Hutter, J. (2020). CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics, 152(19), Article 194103.https://doi.org/10.1063/5.0007045 

Lass, M., Schade, R., Kühne, T., &; Plessl, C. (2020). A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CK. Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), 1127–1140.https://doi.org/10.1109/SC41405.2020.00084 

Rengaraj, V., Lass, M., Plessl, C., &; Kühne, T. (2020). Accurate Sampling with Noisy Forces from Approximate Computing. Computation, 8(2), Article 39.https://doi.org/10.3390/computation8020039 

Ohto, T., Dodia, M., Xu, J., Imoto, S., Tang, F., Zysk, F.,https://doi.org/10.1021/acs.jpclett.9b01983__Nagata, Y. (2019). Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface. The Journal of Physical Chemistry Letters, 10, 4914–4919.https://doi.org/10.1021/acs.jpclett.9b01983 

Azadi, S., &; Kühne, T. D. (2019). Unconventional phase III of high-pressure solid hydrogen. Physical Review B, 100, 155103–155105.https://doi.org/10.1103/physrevb.100.155103 

Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne, T. D., Becerril-Romero, I.,https://doi.org/10.1021/acs.jpcc.9b08781__Izquierdo-Roca, V. (2019). Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C, 124, 1285–1291.https://doi.org/10.1021/acs.jpcc.9b08781 

Müller, P., Neuba, A., Flörke, U., Henkel, G., Kühne, T. D., &; Bauer, M. (2019). Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2 Complexes. The Journal of Physical Chemistry A, 3575–3581.https://doi.org/10.1021/acs.jpca.9b00463 

Müller, P. (2019).   Experimental and theoretical (high energy resolution) X-ray absorption and emission spectroscopy / vorgelegt von Patrick Müllerf; [Promotionskommission: Prof. Dr.-Ing. Hans-Joachim Warnecke, Vorsitz; Prof. Dr. Matthias Bauer, Erstgutachter; Prof. Dr. Thomas D. Kühne, Zweitgutachter; Prof. Dr. Wolf Gero Schmidt]. Paderborn.https://doi.org/10.17619/UNIPB/1-705 

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 

Clark, T., Heske, J. J., &; Kühne, T. (2019). Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in O and O. ChemPhysChem, 20(0), 1–6.https://doi.org/10.1002/cphc.201900839 

Kaliannan, N. K., Henao Aristizabal, A., Wiebeler, H., Zysk, F., Ohto, T., Nagata, Y., &; D. Kühne, T. (2019). Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface. Molecular Physics, 0(0), 1–10.https://doi.org/10.1080/00268976.2019.1620358 

Müller, P., Neuba, A., Flörke, U., Henkel, G., Kühne, T. D., &; Bauer, M. (2019). Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2 Complexes. The Journal of Physical Chemistry A, 123(16), 3575–3581.https://doi.org/10.1021/acs.jpca.9b00463 

Walczak, R., Savateev, A., Heske, J. J., Tarakina, N. V., Sahoo, S., Epping, J. D.,https://doi.org/10.1039/C9SE00486F__Oschatz, M. (2019). Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. Sustainable Energy Fuels.https://doi.org/10.1039/C9SE00486F 

Elgabarty, H., Kaliannan, N. K., &; Kühne, T. D. (2019). Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports, 9, 10002.https://doi.org/10.1038/s41598-019-46449-5 

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 

Brehm, M., &; Thomas, M. (2019). Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT. J. Chem. Theory Comput., 15 (7), 3901–3905.https://doi.org/10.1021/acs.jctc.9b00512 

Brehm, M., Pulst, M., Kressler, J., &; Sebastiani, D. (2019). Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents. J. Phys. Chem. B, 123 (18), 3994–4003.https://doi.org/10.1021/acs.jpcb.8b12082 

Richters, D., Lass, M., Walther, A., Plessl, C., &; Kühne, T. (2019). A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications in Computational Physics, 25(2), 564–585.https://doi.org/10.4208/cicp.OA-2018-0053 

Lass, M., Kühne, T., &; Plessl, C. (2018). Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters, 10(2), 33–36.https://doi.org/10.1109/LES.2017.2760923 

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 

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 

Müller, P., Karhan, K., Krack, M., Gerstmann, U., Schmidt, W. G., Bauer, M., &; Kühne, T. D. (2018). Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry, 712–716.https://doi.org/10.1002/jcc.25641 

Cerajewski, U., Träger, J., Henkel, S., Roos, A. H., Brehm, M., &; Hinderberger, D. (2018). Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures. Phys. Chem. Chem. Phys., 20, 29591–29600.https://doi.org/10.1039/C8CP04912B 

Gehrke, S., von Domaros, M., Clark, R., Hollóczki, O., Brehm, M., Welton, T., Luzar, A., &; Kirchner, B. (2018). Structure and Lifetimes in Ionic Liquids and their Mixtures. Faraday Discuss., 206, 219–245.https://doi.org/10.1039/C7FD00166E 

Pylaeva, S., Brehm, M., &; Sebastiani, D. (2018). Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects. Sci. Rep., 8, 13626.https://doi.org/10.1038/s41598-018-31935-z 

Brehm, M., &; Thomas, M. (2018). An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data. J. Chem. Inf. Model., 58 (10), 2092–2107.https://doi.org/10.1021/acs.jcim.8b00501 

Brehm, M., &; Sebastiani, D. (2018). Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate. J. Chem. Phys., 148, 193802.https://doi.org/10.1063/1.5010342 

Lass, M., Mohr, S., Wiebeler, H., Kühne, T., &; Plessl, C. (2018). A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. Proc. Platform for Advanced Scientific Computing (PASC) Conference. Platform for Advanced Scientific Computing Conference (PASC), Basel, Switzerland.https://doi.org/10.1145/3218176.3218231 

Lücke, A., Gerstmann, U., Kühne, T. D., &; Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. Journal of Computational Chemistry, 38(26), 2276–2282.https://doi.org/10.1002/jcc.24878 

Azadi,https://doi.org/10.1063/1.4976836__Sam , &; Kühne, T. D. (2017). High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. The Journal of Chemical Physics, 146(8), 084503.https://doi.org/10.1063/1.4976836 

Lücke, A., Gerstmann, U., Kühne, T. D., &; Schmidt, W. G. (2017). Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry, 2276–2282.https://doi.org/10.1002/jcc.24878 

Brehm, M., Saddiq, G., Watermann, T., &; Sebastiani, D. (2017). Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers. J. Phys. Chem. B, 121 (35), 8311–8321.https://doi.org/10.1021/acs.jpcb.7b06520 

Brehm, M., &; Thomas, M. (2017). Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations. J. Phys. Chem. Lett., 8 (14), 3409–3414.https://doi.org/10.1021/acs.jpclett.7b01616 

Slawik, C., Rickmeyer, C., Brehm, M., Böhme, A., &; Schüürmann, G. (2017). Glutathione Adduct Patterns of Michael-Acceptor Carbonyls. Environ. Sci. Technol., 51 (7), 4018–4026.https://doi.org/10.1021/acs.est.6b04981 

Brehm, M., Kafka, A., Bamler, M., Kühne, R., Schüürmann, G., Sikk, L., Burk, J., Burk, P., Tamm, T., Tämm, K., Pokhrel, S., Mädler, L., Kahru, A., Aruoja, V., Sihtmäe, M., Scott-Fordsmand, J., Sorensen, P. B., Escorihuela, L., Roca, C. P.,https://doi.org/10.1007/978-3-319-47754-1_9__Rallo, R. (2017). An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The F MODERN Project. Adv. Exp. Med. Biol., 947, 257–301.https://doi.org/10.1007/978-3-319-47754-1_9 

Peschel, C., Brehm, M., &; Sebastiani, D. (2017). Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7). Polymers, 9(9), Article 445.https://doi.org/10.3390/polym9090445 

Zimmer, P., Müller, P., Burkhardt, L., Schepper, R., Neuba, A., Steube, J., Dietrich, F., Flörke, U., Mangold, S., Gerhards, M., &; Bauer, M. (2017). N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction. European Journal of Inorganic Chemistry, 1504–1509.https://doi.org/10.1002/ejic.201700064 

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 

Partovi-Azar, P., Berg, M., Sanna, S., &; Kühne, T. D. (2016). Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory. International Journal of Quantum Chemistry, 116(15), 1160–1165.https://doi.org/10.1002/qua.25150 

Köster, A., Spura, T., Rutkai, G., Kessler, J., Wiebeler, H., Vrabec, J., &; Kühne, T. D. (2016). Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. Journal of Computational Chemistry, 37(19), 1828–1838.https://doi.org/10.1002/jcc.24398 

John, C., Spura, T., &; Kühne, T. D. (2016). Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics. Phys. Rev. E, 93, Article 043305.

Lass, M., Kühne, T., &; Plessl, C. (2016). Using Approximate Computing in Scientific Codes. Workshop on Approximate Computing (AC).

Cooper, M., Wagner, A., Wondrousch, D., Sonntag, F., Sonnabend, A., Brehm, M., Schüürmann, G., &; Adrian, L. (2015). Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling. Environ. Sci. Technol., 49 (10), 6018–6028.https://doi.org/10.1021/acs.est.5b00303 

Hollóczki, O., Macchiagodena, M., Weber, H., Thomas, M., Brehm, M., Stark, A., Russina, O., Triolo, A., &; Kirchner, B. (2015). Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures. ChemPhysChem, 16 (15), 3325–3333.https://doi.org/10.1002/cphc.201500473 

Brehm, M., Weber, H., Thomas, M., Hollóczki, O., &; Kirchner, B. (2015). Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids. ChemPhysChem, 16 (15), 3271–3277.https://doi.org/10.1002/cphc.201500471 

Thomas, M., Brehm, M., &; Kirchner, B. (2015). Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra. Phys. Chem. Chem. Phys., 17, 3207–3213.https://doi.org/10.1039/C4CP05272B 

Elgabarty, H., Khaliullin, R. Z., &; Kühne, T. D. (2015). Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications, 6(1), Article 8318.https://doi.org/10.1038/ncomms9318 

Stark, A., Brehm, M., Brüssel, M., Lehmann, S. B. C., Pensado, A. S., Schöppke, M., &; Kirchner, B. (2014). A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures. Top. Curr. Chem., 351, 149–187.https://doi.org/10.1007/128_2013_485 

Thomas, M., Brehm, M., Hollóczki, O., Kelemen, Z., Nyulászi, L., Pasinszki, T., &; Kirchner, B. (2014). Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures. J. Chem. Phys., 141, 024510.https://doi.org/10.1063/1.4887082 

Giernoth, R., Bröhl, A., Brehm, M., &; Lingscheid, Y. (2014). Interactions in Ionic Liquids probed by in situ NMR Spectroscopy. J. Mol. Liq., 192, 55–58.https://doi.org/10.1016/j.molliq.2013.07.010 

Zahn, S., Brehm, M., Brüssel, M., Hollóczki, O., Kohagen, M., Lehmann, S. B. C., Malberg, F., Pensado, A. S., Schöppke, M., Weber, H., &; Kirchner, B. (2014). Understanding Ionic Liquids from Theoretical Methods. J. Mol. Liq., 192, 71–76.https://doi.org/10.1016/j.molliq.2013.08.015 

Thomas, M., Brehm, M., Hollóczki, O., &; Kirchner, B. (2014). How Can a Carbene be Active in an Ionic Liquid? Chem. Eur. J, 20 (6), 1622–1629.https://doi.org/10.1002/chem.201303329 

Calcavecchia, F., Pederiva, F., Kalos, M. H., &; Kühne, T. D. (2014). Sign problem of the fermionic shadow wave function. Phys. Rev. E, 90, Article 053304.

Richters, D. (2014). Self-consistent field theory based molecular dynamics with linear system-size scaling. J. Chem. Phys., 140, Article 34109.

Brehm, M., Weber, H., Pensado, A. S., Stark, A., &; Kirchner, B. (2013). Liquid Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures – Part 2. Z. Phys. Chem., 227, 177–203.https://doi.org/10.1524/zpch.2012.0327 

Malberg, F., Brehm, M., Hollóczki, O., Pensado, A. S., &; Kirchner, B. (2013). Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate. Phys. Chem. Chem. Phys., 15, 18424–18436.https://doi.org/10.1039/C3CP52966E 

Hollóczki, O., Firaha, D. S., Friedrich, J., Brehm, M., Cybik, R., Wild, M., Stark, A., &; Kirchner, B. (2013). Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited? J. Phys. Chem. B, 117 (19), 5898–5907.https://doi.org/10.1021/jp4004399 

Thomas, M., Brehm, M., Fligg, R., Vöhringer, P., &; Kirchner, B. (2013). Computing Vibrational Spectra from ab initio Molecular Dynamics. Phys. Chem. Chem. Phys., 15, 6608–6622.https://doi.org/10.1039/C3CP44302G 

Kühne, T. D., &; Khaliullin, R. Z. (2013). Electronic signature of the instantaneous asymmetry in the first coordination shell of liquid water. Nature Commun., 4, Article 1450.

Pensado, A. S., Brehm, M., Thar, J., Seitsonen, A. P., &; Kirchner, B. (2012). Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate. ChemPhysChem, 13 (7), 1845–1853.https://doi.org/10.1002/cphc.201100917 

Wendler, K., Brehm, M., Malberg, F., Kirchner, B., &; Site, L. D. (2012). Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra. J. Chem. Theory Comput., 8 (5), 1570–1579.https://doi.org/10.1021/ct300152t 

Brüssel, M., Perlt, E., von Domaros, M., Brehm, M., &; Kirchner, B. (2012). A One-Parameter Quantum Cluster Equilibrium Approach. J. Chem. Phys., 137, 164107.https://doi.org/10.1063/1.4759154 

Brehm, M., Weber, H., Pensado, A. S., Stark, A., &; Kirchner, B. (2012). Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-Methylimidazolium Acetate–Water Mixtures—Part 1. Phys. Chem. Chem. Phys., 14, 5030–5044.https://doi.org/10.1039/C2CP23983C 

Brüssel, M., Brehm, M., Pensado, A. S., Malberg, F., Ramzan, M., Stark, A., &; Kirchner, B. (2012). On the Ideality of Binary Mixtures of Ionic Liquids. Phys. Chem. Chem. Phys., 14, 13204–13215.https://doi.org/10.1039/C2CP41926B 

Kohagen, M., Brehm, M., Lingscheid, Y., Giernoth, R., Sangoro, J., Kremer, F., Naumov, S., Iacob, C., Kärger, J., Valiullin, R., &; Kirchner, B. (2011). How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide. J. Phys. Chem. B, 115 (51), 15280–15288.https://doi.org/10.1021/jp206974h 

Kohagen, M., Brehm, M., Thar, J., Zhao, W., Müller-Plathe, F., &; Kirchner, B. (2011). Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-Methylimidazolium Bromide. J. Phys. Chem. B, 115 (4), 693–702.https://doi.org/10.1021/jp109612k