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144 Publications
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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2015 | Journal Article | LibreCat-ID: 34310
Elgabarty H, Khaliullin RZ, Kühne TD. Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments. Nature Communications. 2015;6(1). doi:10.1038/ncomms9318
LibreCat
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2014 | Journal Article | LibreCat-ID: 44976
Stark A, Brehm M, Brüssel M, et al. A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures. Top Curr Chem. 2014;351:149-187. doi:10.1007/128_2013_485
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2014 | Journal Article | LibreCat-ID: 44975
Thomas M, Brehm M, Hollóczki O, et al. Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures. J Chem Phys. 2014;141:024510. doi:10.1063/1.4887082
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2014 | Journal Article | LibreCat-ID: 44974
Giernoth R, Bröhl A, Brehm M, Lingscheid Y. Interactions in Ionic Liquids probed by in situ NMR Spectroscopy. J Mol Liq. 2014;192:55-58. doi:10.1016/j.molliq.2013.07.010
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2014 | Journal Article | LibreCat-ID: 44973
Zahn S, Brehm M, Brüssel M, et al. Understanding Ionic Liquids from Theoretical Methods. J Mol Liq. 2014;192:71-76. doi:10.1016/j.molliq.2013.08.015
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2014 | Journal Article | LibreCat-ID: 44972
Thomas M, Brehm M, Hollóczki O, Kirchner B. How Can a Carbene be Active in an Ionic Liquid? Chem Eur J. 2014;20 (6):1622-1629. doi:10.1002/chem.201303329
LibreCat
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2014 | Journal Article | LibreCat-ID: 45767
Calcavecchia F, Pederiva F, Kalos MH, Kühne TD. Sign problem of the fermionic shadow wave function. Phys Rev E. 2014;90.
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2014 | Journal Article | LibreCat-ID: 45768
Richters D. Self-consistent field theory based molecular dynamics with linear system-size scaling. J Chem Phys. 2014;140.
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2013 | Journal Article | LibreCat-ID: 44969
Brehm M, Weber H, Pensado AS, Stark A, Kirchner B. 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. 2013;227:177-203. doi:10.1524/zpch.2012.0327
LibreCat
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2013 | Journal Article | LibreCat-ID: 44971
Malberg F, Brehm M, Hollóczki O, Pensado AS, Kirchner B. Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate. Phys Chem Chem Phys. 2013;15:18424-18436. doi:10.1039/C3CP52966E
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