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144 Publications
2020 | Journal Article | LibreCat-ID: 44993
Scarbath-Evers L, Hammer R, Golze D, Brehm M, Sebastiani D, Widdra W. From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth. Nanoscale. 2020;12:3834-3845. doi:10.1039/C9NR06592J
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2020 | Journal Article | LibreCat-ID: 44994
Dreßler C, Kabbe G, Brehm M, Sebastiani D. Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations. J Chem Phys. 2020;152 (11):114114. doi:10.1063/1.5140635
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2020 | Journal Article | LibreCat-ID: 44999
Weiß M, Brehm M. Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence. Molecules. 2020;25 (24):5861. doi:10.3390/molecules25245861
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2020 | Journal Article | LibreCat-ID: 44996
Brehm M, Thomas M, Gehrke S, Kirchner B. TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation. J Chem Phys. 2020;152 (16):164105. doi:10.1063/5.0005078
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2020 | Journal Article | LibreCat-ID: 16277 | 
Kühne T, Iannuzzi M, Ben MD, et al. CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. The Journal of Chemical Physics. 2020;152(19). doi:10.1063/5.0007045
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| arXiv
2020 | Conference Paper | LibreCat-ID: 16898
Lass M, Schade R, Kühne T, Plessl C. A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K. In: Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC). IEEE Computer Society; 2020:1127-1140. doi:10.1109/SC41405.2020.00084
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| arXiv
2020 | Journal Article | LibreCat-ID: 12878 |
Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces from Approximate Computing. Computation. 2020;8(2). doi:10.3390/computation8020039
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| arXiv
2019 | Journal Article | LibreCat-ID: 15738
Ohto T, Dodia M, Xu J, et al. Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface. The Journal of Physical Chemistry Letters. 2019;10:4914-4919. doi:10.1021/acs.jpclett.9b01983
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2019 | Journal Article | LibreCat-ID: 15739
Azadi S, Kühne TD. Unconventional phase III of high-pressure solid hydrogen. Physical Review B. 2019;100:155103-155105. doi:10.1103/physrevb.100.155103
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2019 | Journal Article | LibreCat-ID: 15740
Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. The Journal of Physical Chemistry C. 2019;124:1285-1291. doi:10.1021/acs.jpcc.9b08781
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2019 | Journal Article | LibreCat-ID: 16320
Müller P, Neuba A, Flörke U, Henkel G, Kühne TD, Bauer M. Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. The Journal of Physical Chemistry A. 2019:3575-3581. doi:10.1021/acs.jpca.9b00463
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2019 | Dissertation | LibreCat-ID: 16327
Müller P. Experimental and Theoretical (High Energy Resolution) X-Ray Absorption and Emission Spectroscopy / Vorgelegt von Patrick Müller ; [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; 2019. doi:10.17619/UNIPB/1-705
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2019 | Journal Article | LibreCat-ID: 13211
Kodalle T, Kormath Madam Raghupathy R, Bertram T, et al. Properties of Co-Evaporated RbInSe2 Thin Films. physica status solidi (RRL)--Rapid Research Letters. 2019;13(3):1800564. doi:10.1002/pssr.201800564
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2019 | Journal Article | LibreCat-ID: 13225
Clark T, Heske JJ, Kühne T. Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in H2O and D2O. ChemPhysChem. 2019;20(0):1-6. doi:10.1002/cphc.201900839
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2019 | Journal Article | LibreCat-ID: 13232
Kaliannan NK, Henao Aristizabal A, Wiebeler H, et al. Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface. Molecular Physics. 2019;0(0):1-10. doi:10.1080/00268976.2019.1620358
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2019 | Journal Article | LibreCat-ID: 13233
Müller P, Neuba A, Flörke U, Henkel G, Kühne TD, Bauer M. Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. The Journal of Physical Chemistry A. 2019;123(16):3575-3581. doi:10.1021/acs.jpca.9b00463
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2019 | Journal Article | LibreCat-ID: 13236
Walczak R, Savateev A, Heske JJ, et al. Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design. Sustainable Energy Fuels. 2019. doi:10.1039/C9SE00486F
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2019 | Journal Article | LibreCat-ID: 13237
Elgabarty H, Kaliannan NK, Kühne TD. Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse. Scientific Reports. 2019;9:10002. doi:10.1038/s41598-019-46449-5
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2019 | Journal Article | LibreCat-ID: 13230
Chugh M, Kühne Thomas D., Mirhosseini H. Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries. ACS Applied Materials & Interfaces. 2019;11(16):14821−14829. doi:10.1021/acsami.9b02158
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2019 | Journal Article | LibreCat-ID: 44992
Brehm M, Thomas M. Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT. J Chem Theory Comput. 2019;15 (7):3901-3905. doi:10.1021/acs.jctc.9b00512
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2019 | Journal Article | LibreCat-ID: 44991
Brehm M, Pulst M, Kressler J, Sebastiani D. Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents. J Phys Chem B. 2019;123 (18):3994-4003. doi:10.1021/acs.jpcb.8b12082
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2019 | Journal Article | LibreCat-ID: 21
Richters D, Lass M, Walther A, Plessl C, Kühne T. A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices. Communications in Computational Physics. 2019;25(2):564-585. doi:10.4208/cicp.OA-2018-0053
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| arXiv
2018 | Journal Article | LibreCat-ID: 20
Lass M, Kühne T, Plessl C. Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots. Embedded Systems Letters. 2018;10(2):33-36. doi:10.1109/LES.2017.2760923
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| arXiv
2018 | Journal Article | LibreCat-ID: 13209
Sahoo S, Kormath Madam Raghupathy R, Kühne T, Mirhosseini H. Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water. J Phys Chem C. 2018;122(37):21202-21209. doi:10.1021/acs.jpcc.8b06709
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2018 | Journal Article | LibreCat-ID: 13210
Kormath Madam Raghupathy R, Wiebeler H, Kühne T, Felser C, Mirhosseini H. Database screening of ternary chalcogenides for p-type transparent conductors. Chemistry of Materials. 2018;30(19):6794-6800. doi:10.1021/acs.chemmater.8b02719
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2018 | Journal Article | LibreCat-ID: 13405
Müller P, Karhan K, Krack M, et al. Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes. Journal of Computational Chemistry. Published online 2018:712-716. doi:10.1002/jcc.25641
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2018 | Journal Article | LibreCat-ID: 44989
Cerajewski U, Träger J, Henkel S, Roos AH, Brehm M, Hinderberger D. Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures. Phys Chem Chem Phys. 2018;20:29591-29600. doi:10.1039/C8CP04912B
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2018 | Journal Article | LibreCat-ID: 44986
Gehrke S, von Domaros M, Clark R, et al. Structure and Lifetimes in Ionic Liquids and their Mixtures. Faraday Discuss. 2018;206:219-245. doi:10.1039/C7FD00166E
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2018 | Journal Article | LibreCat-ID: 44988
Pylaeva S, Brehm M, Sebastiani D. Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects. Sci Rep. 2018;8:13626. doi:10.1038/s41598-018-31935-z
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2018 | Journal Article | LibreCat-ID: 44990
Brehm M, Thomas M. An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data. J Chem Inf Model. 2018;58 (10):2092-2107. doi:10.1021/acs.jcim.8b00501
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2018 | Journal Article | LibreCat-ID: 44987
Brehm M, Sebastiani D. Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate. J Chem Phys. 2018;148:193802. doi:10.1063/1.5010342
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2018 | Conference Paper | LibreCat-ID: 1590
Lass M, Mohr S, Wiebeler H, Kühne T, Plessl C. A Massively Parallel Algorithm for the Approximate Calculation of Inverse p-th Roots of Large Sparse Matrices. In: Proc. Platform for Advanced Scientific Computing (PASC) Conference. ACM; 2018. doi:10.1145/3218176.3218231
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| arXiv
2017 | Journal Article | LibreCat-ID: 13238
Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition. Journal of Computational Chemistry. 2017;38(26):2276-2282. doi:10.1002/jcc.24878
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2017 | Journal Article | LibreCat-ID: 13239
Azadi Sam , Kühne TD. High-pressure hydrogen sulfide by diffusion quantum Monte Carlo. The Journal of Chemical Physics. 2017;146(8):084503. doi:10.1063/1.4976836
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2017 | Journal Article | LibreCat-ID: 13417
Lücke A, Gerstmann U, Kühne TD, Schmidt WG. Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition. Journal of Computational Chemistry. 2017:2276-2282. doi:10.1002/jcc.24878
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2017 | Journal Article | LibreCat-ID: 44983
Brehm M, Saddiq G, Watermann T, Sebastiani D. Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers. J Phys Chem B. 2017;121 (35):8311-8321. doi:10.1021/acs.jpcb.7b06520
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2017 | Journal Article | LibreCat-ID: 44982
Brehm M, Thomas M. Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations. J Phys Chem Lett. 2017;8 (14):3409-3414. doi:10.1021/acs.jpclett.7b01616
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2017 | Journal Article | LibreCat-ID: 44981
Slawik C, Rickmeyer C, Brehm M, Böhme A, Schüürmann G. Glutathione Adduct Patterns of Michael-Acceptor Carbonyls. Environ Sci Technol. 2017;51 (7):4018-4026. doi:10.1021/acs.est.6b04981
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2017 | Journal Article | LibreCat-ID: 44985
Brehm M, Kafka A, Bamler M, et al. An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The FP7 MODERN Project. Adv Exp Med Biol. 2017;947:257-301. doi:10.1007/978-3-319-47754-1_9
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2017 | Journal Article | LibreCat-ID: 45183
Peschel C, Brehm M, Sebastiani D. Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7). Polymers. 2017;9(9). doi:10.3390/polym9090445
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2017 | Journal Article | LibreCat-ID: 16319
Zimmer P, Müller P, Burkhardt L, et al. N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction. European Journal of Inorganic Chemistry. Published online 2017:1504-1509. doi:10.1002/ejic.201700064
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2016 | Journal Article | LibreCat-ID: 19842
Naumov P, Barkalov O, Mirhosseini H, Felser C, A Medvedev S. Atomic and electronic structures evolution of the narrow band gap semiconductor Ag2Se under high pressure. Journal of Physics: Condensed Matter. 2016;28(38):385801. doi:10.1088/0953-8984/28/38/385801
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2016 | Journal Article | LibreCat-ID: 13240
Partovi-Azar P, Berg M, Sanna S, Kühne TD. 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. 2016;116(15):1160-1165. doi:10.1002/qua.25150
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2016 | Journal Article | LibreCat-ID: 13241
Köster A, Spura T, Rutkai G, et al. Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations. Journal of Computational Chemistry. 2016;37(19):1828-1838. doi:10.1002/jcc.24398
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2016 | Journal Article | LibreCat-ID: 45766
John C, Spura T, Kühne TD. Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics. Phys Rev E. 2016;93.
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2016 | Conference Paper | LibreCat-ID: 25
Lass M, Kühne T, Plessl C. Using Approximate Computing in Scientific Codes. In: Workshop on Approximate Computing (AC). ; 2016.
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2015 | Journal Article | LibreCat-ID: 44980
Cooper M, Wagner A, Wondrousch D, et al. Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling. Environ Sci Technol. 2015;49 (10):6018-6028. doi:10.1021/acs.est.5b00303
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2015 | Journal Article | LibreCat-ID: 44977
Hollóczki O, Macchiagodena M, Weber H, et al. Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures. ChemPhysChem. 2015;16 (15):3325-3333. doi:10.1002/cphc.201500473
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2015 | Journal Article | LibreCat-ID: 44978
Brehm M, Weber H, Thomas M, Hollóczki O, Kirchner B. Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids. ChemPhysChem. 2015;16 (15):3271-3277. doi:10.1002/cphc.201500471
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2015 | Journal Article | LibreCat-ID: 44979
Thomas M, Brehm M, Kirchner B. Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra. Phys Chem Chem Phys. 2015;17:3207-3213. doi:10.1039/C4CP05272B
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