P. Zimmer et al., “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction,”10.1002/ejic.201700064__European Journal of Inorganic Chemistry, pp. 1504–1509, 2017, doi:10.1002/ejic.201700064 .
LibreCat: /record/16319
DOI: 10.1002/ejic.201700064

P. Naumov, O. Barkalov, H. Mirhosseini, C. Felser, and S. A Medvedev, “Atomic and electronic structures evolution of the narrow band gap semiconductor ASe under high pressure,” Journal of Physics: Condensed Matter, vol. 28, no. 38, p. 385801, 2016.
LibreCat: /record/19842
DOI: 10.1088/0953-8984/28/38/385801

P. Partovi-Azar, M. Berg, S. Sanna, and T. D. Kühne, “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, vol. 116, no. 15, pp. 1160–1165, 2016.
LibreCat: /record/13240
DOI: 10.1002/qua.25150

A. Köster et al., “Assessing the accuracy of improved force-matched water models derived from Ab initio molecular dynamics simulations,” Journal of Computational Chemistry, vol. 37, no. 19, pp. 1828–1838, 2016.
LibreCat: /record/13241
DOI: 10.1002/jcc.24398

C. John, T. Spura, and T. D. Kühne, “Quantum ring-polymer contraction method: Including nuclear quantum effects at no additional computational cost in comparison to ab Initio molecular dynamics,” Phys. Rev. E, vol. 93, Art. no. 043305, 2016.
LibreCat: /record/45766

M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing in Scientific Codes,” 2016.
LibreCat: /record/25

M. Cooper et al., “Anaerobic Microbial Transformation of Halogenated Aromatics and Fate Prediction Using Electron Density Modeling,”10.1021/acs.est.5b00303__Environ. Sci. Technol., vol. 49 (10), pp. 6018–6028, 2015, doi:10.1021/acs.est.5b00303 .
LibreCat: /record/44980
DOI: 10.1021/acs.est.5b00303

O. Hollóczki et al., “Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures,”10.1002/cphc.201500473__ChemPhysChem, vol. 16 (15), pp. 3325–3333, 2015, doi:10.1002/cphc.201500473 .
LibreCat: /record/44977
DOI: 10.1002/cphc.201500473

M. Brehm, H. Weber, M. Thomas, O. Hollóczki, and B. Kirchner, “Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids,”10.1002/cphc.201500471__ChemPhysChem, vol. 16 (15), pp. 3271–3277, 2015, doi:10.1002/cphc.201500471 .
LibreCat: /record/44978
DOI: 10.1002/cphc.201500471

M. Thomas, M. Brehm, and B. Kirchner, “Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra,”10.1039/C4CP05272B__Phys. Chem. Chem. Phys., vol. 17, pp. 3207–3213, 2015, doi:10.1039/C4CP05272B .
LibreCat: /record/44979
DOI: 10.1039/C4CP05272B

H. Elgabarty, R. Z. Khaliullin, and T. D. Kühne, “Covalency of hydrogen bonds in liquid water can be probed by proton nuclear magnetic resonance experiments,”10.1038/ncomms9318__Nature Communications, vol. 6, no. 1, Art. no. 8318, 2015, doi:10.1038/ncomms9318 .
LibreCat: /record/34310
DOI: 10.1038/ncomms9318

A. Stark et al., “A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures,”10.1007/128_2013_485__Top. Curr. Chem., vol. 351, pp. 149–187, 2014, doi:10.1007/128_2013_485 .
LibreCat: /record/44976
DOI: 10.1007/128_2013_485

M. Thomas et al., “Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures,”10.1063/1.4887082__J. Chem. Phys., vol. 141, p. 024510, 2014, doi:10.1063/1.4887082 .
LibreCat: /record/44975
DOI: 10.1063/1.4887082

R. Giernoth, A. Bröhl, M. Brehm, and Y. Lingscheid, “Interactions in Ionic Liquids probed by in situ NMR Spectroscopy,”10.1016/j.molliq.2013.07.010__J. Mol. Liq., vol. 192, pp. 55–58, 2014, doi:10.1016/j.molliq.2013.07.010 .
LibreCat: /record/44974
DOI: 10.1016/j.molliq.2013.07.010

S. Zahn et al., “Understanding Ionic Liquids from Theoretical Methods,”10.1016/j.molliq.2013.08.015__J. Mol. Liq., vol. 192, pp. 71–76, 2014, doi:10.1016/j.molliq.2013.08.015 .
LibreCat: /record/44973
DOI: 10.1016/j.molliq.2013.08.015

M. Thomas, M. Brehm, O. Hollóczki, and B. Kirchner, “How Can a Carbene be Active in an Ionic Liquid?,”10.1002/chem.201303329__Chem. Eur. J, vol. 20 (6), pp. 1622–1629, 2014, doi:10.1002/chem.201303329 .
LibreCat: /record/44972
DOI: 10.1002/chem.201303329

F. Calcavecchia, F. Pederiva, M. H. Kalos, and T. D. Kühne, “Sign problem of the fermionic shadow wave function,” Phys. Rev. E, vol. 90, Art. no. 053304, 2014.
LibreCat: /record/45767

D. Richters, “Self-consistent field theory based molecular dynamics with linear system-size scaling,” J. Chem. Phys., vol. 140, Art. no. 34109, 2014.
LibreCat: /record/45768

M. Brehm, H. Weber, A. S. Pensado, A. Stark, and B. Kirchner, “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,”10.1524/zpch.2012.0327__Z. Phys. Chem., vol. 227, pp. 177–203, 2013, doi:10.1524/zpch.2012.0327 .
LibreCat: /record/44969
DOI: 10.1524/zpch.2012.0327

F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, and B. Kirchner, “Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate,”10.1039/C3CP52966E__Phys. Chem. Chem. Phys., vol. 15, pp. 18424–18436, 2013, doi:10.1039/C3CP52966E .
LibreCat: /record/44971
DOI: 10.1039/C3CP52966E