D. Ojha and T. Kühne, “Hydrogen bond dynamics of interfacial water molecules revealed from two-dimensional vibrational sum-frequency generation spectroscopy,”10.1038/s41598-021-81635-4__Scientific Reports, vol. 11, no. 1, Art. no. 2456, 2021, doi:10.1038/s41598-021-81635-4 .

S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, and H. Elgabarty, “Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids,”10.1021/acs.jpca.0c11296__The Journal of Physical Chemistry A, vol. 125, no. 3, pp. 867–874, 2021, doi:10.1021/acs.jpca.0c11296 .

J. Kessler, F. Calcavecchia, and T. Kühne, “Artificial Neural Networks as Trial Wave Functions for Quantum Monte Carlo,”10.1002/adts.202000269__Advanced Theory and Simulations, vol. 4, no. 4, Art. no. 2000269, 2021, doi:10.1002/adts.202000269 .

A. Ghasemi and T. Kühne, “Artificial neural networks for the kinetic energy functional of non-interacting fermions,”10.1063/5.0037319__The Journal of Chemical Physics, vol. 154, no. 7, Art. no. 074107, 2021, doi:10.1063/5.0037319 .

M. Chugh, M. Jain, G. Wang, A. S. Nia, H. Mirhosseini, and T. Kühne, “A combinatorial study of electrochemical anion intercalation into graphite,”10.1088/2053-1591/ac1965__Materials Research Express, vol. 8, no. 8, Art. no. 085502, 2021, doi:10.1088/2053-1591/ac1965 .

P. Partovi-Azar and T. Kühne, “Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase,”10.3390/mi12101212__Micromachines, vol. 12, no. 10, Art. no. 1212, 2021, doi:10.3390/mi12101212 .

S. K. Sahoo et al., “Photocatalytic Water Splitting Reaction Catalyzed by Ion-Exchanged Salts of Potassium Poly(heptazine imide) 2D Materials,”10.1021/acs.jpcc.1c03947__The Journal of Physical Chemistry C, vol. 125, no. 25, pp. 13749–13758, 2021, doi:10.1021/acs.jpcc.1c03947 .

H. Mirhosseini, H. Tahmasbi, S. R. Kuchana, A. Ghasemi, and T. Kühne, “An automated approach for developing neural network interatomic potentials with FLAME,”10.1016/j.commatsci.2021.110567__Computational Materials Science, vol. 197, Art. no. 110567, 2021, doi:10.1016/j.commatsci.2021.110567 .

V. Balos et al., “Ultrafast solvent-to-solvent and solvent-to-solute energy transfer driven by single-cycle THz electric fields,”10.1117/12.2594143__in Terahertz Emitters, Receivers, and Applications XII, 2021, doi:10.1117/12.2594143 .

M. Wang, A. Ranjbar, T. Kühne, R. V. Belosludov, Y. Kawazoe, and Y. Liang, “A theoretical investigation of topological phase modulation in carbide MXenes: Role of image potential states,”10.1016/j.carbon.2021.05.026__Carbon, vol. 181, pp. 370–378, 2021, doi:10.1016/j.carbon.2021.05.026 .

A. Ranjbar, H. Mirhosseini, and T. Kühne, “On topological materials as photocatalysts for water splitting by visible light,”10.1088/2515-7639/ac363d__Journal of Physics: Materials, vol. 5, no. 1, Art. no. 015001, 2021, doi:10.1088/2515-7639/ac363d .

M. A. R. da Silva et al., “Sustainable oxidation catalysis supported by light: Fe-poly (heptazine imide) as a heterogeneous single-atom photocatalyst,”10.1016/j.apcatb.2021.120965__Applied Catalysis B: Environmental, vol. 304, Art. no. 120965, 2021, doi:10.1016/j.apcatb.2021.120965 .

L. Mai et al., “Influence of different ester side groups in polymers on the vapor phase infiltration with trimethyl aluminum,”10.1039/d1dt03753f__Dalton Transactions, vol. 51, no. 4, pp. 1384–1394, 2021, doi:10.1039/d1dt03753f .

E. Roos and M. Brehm, “A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures,”10.1039/D0CP04537C__Phys. Chem. Chem. Phys., vol. 23, pp. 1242–1253, 2021, doi:10.1039/D0CP04537C .

M. Brehm and M. Thomas, “Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations,”10.3390/molecules26071875__Molecules, vol. 26 (7), p. 1875, 2021, doi:10.3390/molecules26071875 .

S. Roy et al., “Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics,”10.1021/acs.jpcb.1c03786__J. Phys. Chem. B, vol. 125 (22), pp. 5971–5982, 2021, doi:10.1021/acs.jpcb.1c03786 .

A. Triolo et al., “Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent,”10.1063/5.0054048__J. Chem. Phys., vol. 154, p. 244501, 2021, doi:10.1063/5.0054048 .

M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, and E. T. J. Nibbering, “Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate,”10.1021/acs.jpca.0c10191__J. Phys. Chem. A, vol. 125 (9), pp. 1845–1859, 2021, doi:10.1021/acs.jpca.0c10191 .

M. Mukherjee, D. Tripathi, M. Brehm, C. Riplinger, and A. K. Dutta, “Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study,”10.1021/acs.jctc.0c00655__J. Chem. Theory Comput., vol. 17 (1), pp. 105–116, 2021, doi:10.1021/acs.jctc.0c00655 .

A. Triolo, F. L. Celso, M. Brehm, V. D. Lisio, and O. Russina, “Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization,”10.1016/j.molliq.2021.115750__J. Mol. Liq., vol. 331, p. 115750, 2021, doi:10.1016/j.molliq.2021.115750 .

A. Ramaswami, T. Kenter, T. Kühne, and C. Plessl, “Evaluating the Design Space for Offloading 3D FFT Calculations to an FPGA for High-Performance Computing,” in Applied Reconfigurable Computing. Architectures, Tools, and Applications, Cham: Springer International Publishing, 2021.

D. Ojha and T. D. Kühne, “‘On-The-Fly’ Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface,” Molecules, vol. 25, 2020.

T. Kühne, J. J. Heske, and E. Prodan, “Disordered crystals from first principles II: Transport coefficients,” Annals of Physics, vol. 421, p. 168290, 2020.

M. A. Salem and T. D. Kühne, “Insight from energy decomposition analysis on a hydrogen-bond-mediated mechanism for on-water catalysis,” Molecular Physics, pp. 1–6, 2020.

A. Elizabeth et al., “Correlating facet orientation, defect-level density and dipole layer formation at the surface of polycrystalline CuInSe2 thin films,” Acta Materialia, vol. 200, 2020.

S. K. Sahoo, J. J. Heske, M. Antonietti, Q. Qin, M. Oschatz, and T. Kühne, “Electrochemical N2 Reduction to Ammonia Using Single Au/Fe Atoms Supported on Nitrogen-Doped Porous Carbon,” ACS Applied Energy Materials, vol. 3, no. 10, pp. 10061–10069, 2020.

J. Zhou et al., “Modulation of nearly free electron states in hydroxyl-functionalized MXenes: a first-principles study,” J. Mater. Chem. C, vol. 8, pp. 5211–5221, 2020.

S. Kumar Sahoo et al., “On the Possibility of Helium Adsorption in Nitrogen Doped Graphitic Materials,” Scientific Reports, vol. 10, no. 1, 2020.

H. Elgabarty et al., “Energy transfer within the hydrogen bonding network of water following resonant terahertz excitation,” Science Advances, vol. 6, no. 17, 2020.

T. D. Kühne et al., “CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,” The Journal of Chemical Physics, vol. 152, no. 19, p. 194103, 2020.

A. Elizabeth et al., “Oxidation/reduction cycles and their reversible effect on the dipole formation at CuInSe2 surfaces,”10.1103/PhysRevMaterials.4.063401__Phys. Rev. Materials, vol. 4, p. 063401, 2020, doi:10.1103/PhysRevMaterials.4.063401 .

S. H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler, M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,”10.1039/D0CP04712K__Phys. Chem. Chem. Phys., vol. 22, pp. 26682–26701, 2020, doi:10.1039/D0CP04712K .

M. Yu et al., “A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices,”10.1021/jacs.0c07992__Journal of the American Chemical Society, vol. 142, no. 46, pp. 19570–19578, 2020, doi:10.1021/jacs.0c07992 .

J. Ibaceta-Jaña et al., “Vibrational dynamics in lead halide hybrid perovskites investigated by Raman spectroscopy,”10.1039/C9CP06568G__Phys. Chem. Chem. Phys., vol. 22, pp. 5604–5614, 2020, doi:10.1039/C9CP06568G .

P. Schöppe et al., “Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells,”https://doi.org/10.1016/j.nanoen.2020.104622__Nano Energy, vol. 71, p. 104622, 2020, doi:https://doi.org/10.1016/j.nanoen.2020.104622 .

I. Majumdar et al., “Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT study,”10.1016/j.apsusc.2020.148085__Applied Surface Science, vol. 538, Art. no. 148085, 2020, doi:10.1016/j.apsusc.2020.148085 .

J. Kossmann et al., “Guanine condensates as covalent materials and the concept of cryptopores,”10.1016/j.carbon.2020.10.047__Carbon, vol. 172, pp. 497–505, 2020, doi:10.1016/j.carbon.2020.10.047 .

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

M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, and J. Kressler, “Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions,”10.3390/molecules25153539__Molecules, vol. 25 (15), p. 3539, 2020, doi:10.3390/molecules25153539 .

J. Hunold, J. Eisermann, M. Brehm, and D. Hinderberger, “Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water,”10.1021/acs.jpcb.0c04863__J. Phys. Chem. B, vol. 124 (39), pp. 8601–8609, 2020, doi:10.1021/acs.jpcb.0c04863 .

L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, and W. Widdra, “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth,”10.1039/C9NR06592J__Nanoscale, vol. 12, pp. 3834–3845, 2020, doi:10.1039/C9NR06592J .

C. Dreßler, G. Kabbe, M. Brehm, and D. Sebastiani, “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations,”10.1063/1.5140635__J. Chem. Phys., vol. 152 (11), p. 114114, 2020, doi:10.1063/1.5140635 .

M. Weiß and M. Brehm, “Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence,”10.3390/molecules25245861__Molecules, vol. 25 (24), p. 5861, 2020, doi:10.3390/molecules25245861 .

M. Brehm, M. Thomas, S. Gehrke, and B. Kirchner, “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation,”10.1063/5.0005078__J. Chem. Phys., vol. 152 (16), p. 164105, 2020, doi:10.1063/5.0005078 .

T. Kühne et al., “CK: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations,”10.1063/5.0007045__The Journal of Chemical Physics, vol. 152, no. 19, Art. no. 194103, 2020, doi:10.1063/5.0007045 .

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

V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy Forces from Approximate Computing,”10.3390/computation8020039__Computation, vol. 8, no. 2, Art. no. 39, 2020, doi:10.3390/computation8020039 .

T. Ohto et al., “Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface,” The Journal of Physical Chemistry Letters, vol. 10, pp. 4914–4919, 2019.

S. Azadi and T. D. Kühne, “Unconventional phase III of high-pressure solid hydrogen,” Physical Review B, vol. 100, pp. 155103–5, 2019.

M. Guc et al., “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations,” The Journal of Physical Chemistry C, vol. 124, pp. 1285–1291, 2019.

P. Müller, A. Neuba, U. Flörke, G. Henkel, T. D. Kühne, and M. Bauer, “Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2 Complexes,” The Journal of Physical Chemistry A, pp. 3575–3581, 2019.

P. Müller,   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, 2019.

T. Kodalle et al., “Properties of Co-Evaporated RbInSe2 Thin Films,” physica status solidi (RRL)--Rapid Research Letters, vol. 13, no. 3, p. 1800564, 2019.

T. Clark, J. J. Heske, and T. Kühne, “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in O and O,” ChemPhysChem, vol. 20, no. 0, pp. 1–6, 2019.

N. K. Kaliannan et al., “Impact of intermolecular vibrational coupling effects on the sum-frequency generation spectra of the water/air interface,” Molecular Physics, vol. 0, no. 0, pp. 1–10, 2019.

P. Müller, A. Neuba, U. Flörke, G. Henkel, T. D. Kühne, and M. Bauer, “Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy on Biomimetic Cu2 Complexes,” The Journal of Physical Chemistry A, vol. 123, no. 16, pp. 3575–3581, 2019.

R. Walczak et al., “Controlling the strength of interaction between carbon dioxide and nitrogen-rich carbon materials by molecular design,” Sustainable Energy Fuels, 2019.

H. Elgabarty, N. K. Kaliannan, and T. D. Kühne, “Enhancement of the asymmetry in the hydrogen bond network of liquid water by an ultrafast electric field pulse,” Scientific Reports, vol. 9, p. 10002, 2019.

M.10.1021/acsami.9b02158__Chugh,10.1021/acsami.9b02158__Thomas D. Kühne, and H. Mirhosseini, “Diffusion of Alkali Metals in Polycrystalline CuInSe2 and Their Role in the Passivation of Grain Boundaries,”10.1021/acsami.9b02158__ACS Applied Materials &; Interfaces, vol. 11, no. 16, p. 1482114829, 2019, doi:10.1021/acsami.9b02158 .

M. Brehm and M. Thomas, “Computing Bulk Phase Resonance Raman Spectra from ab initio Molecular Dynamics and Real-Time TDDFT,”10.1021/acs.jctc.9b00512__J. Chem. Theory Comput., vol. 15 (7), pp. 3901–3905, 2019, doi:10.1021/acs.jctc.9b00512 .

M. Brehm, M. Pulst, J. Kressler, and D. Sebastiani, “Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents,”10.1021/acs.jpcb.8b12082__J. Phys. Chem. B, vol. 123 (18), pp. 3994–4003, 2019, doi:10.1021/acs.jpcb.8b12082 .

D. Richters, M. Lass, A. Walther, C. Plessl, and T. Kühne, “A General Algorithm to Calculate the Inverse Principal p-th Root of Symmetric Positive Definite Matrices,”10.4208/cicp.OA-2018-0053__Communications in Computational Physics, vol. 25, no. 2, pp. 564–585, 2019, doi:10.4208/cicp.OA-2018-0053 .

M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing for the Calculation of Inverse Matrix p-th Roots,” Embedded Systems Letters, vol. 10, no. 2, pp. 33–36, 2018.

S. Sahoo, R. Kormath Madam Raghupathy, T. Kühne, and H. Mirhosseini, “Theoretical Investigation of Interaction of CuInSe2 Absorber Material with Oxygen, Hydrogen, and Water,”10.1021/acs.jpcc.8b06709__J. Phys. Chem. C, vol. 122, no. 37, pp. 21202–21209, 2018, doi:10.1021/acs.jpcc.8b06709 .

R. Kormath Madam Raghupathy, H. Wiebeler, T. Kühne, C. Felser, and H. Mirhosseini, “Database screening of ternary chalcogenides for p-type transparent conductors,”10.1021/acs.chemmater.8b02719__Chemistry of Materials, vol. 30, no. 19, pp. 6794–6800, 2018, doi:10.1021/acs.chemmater.8b02719 .

P. Müller et al., “Impact of finite-temperature and condensed-phase effects on theoretical X-ray absorption spectra of transition metal complexes,”10.1002/jcc.25641__Journal of Computational Chemistry, pp. 712–716, 2018, doi:10.1002/jcc.25641 .

U. Cerajewski, J. Träger, S. Henkel, A. H. Roos, M. Brehm, and D. Hinderberger, “Nanoscopic Structures and Molecular Interactions Leading to a Dystectic and two Eutectic Points in [EMIm][Cl] / Urea Mixtures,”10.1039/C8CP04912B__Phys. Chem. Chem. Phys., vol. 20, pp. 29591–29600, 2018, doi:10.1039/C8CP04912B .

S. Gehrke et al., “Structure and Lifetimes in Ionic Liquids and their Mixtures,”10.1039/C7FD00166E__Faraday Discuss., vol. 206, pp. 219–245, 2018, doi:10.1039/C7FD00166E .

S. Pylaeva, M. Brehm, and D. Sebastiani, “Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects,”10.1038/s41598-018-31935-z__Sci. Rep., vol. 8, p. 13626, 2018, doi:10.1038/s41598-018-31935-z .

M. Brehm and M. Thomas, “An Efficient Lossless Compression Algorithm for Trajectories of Atom Positions and Volumetric Data,”10.1021/acs.jcim.8b00501__J. Chem. Inf. Model., vol. 58 (10), pp. 2092–2107, 2018, doi:10.1021/acs.jcim.8b00501 .

M. Brehm and D. Sebastiani, “Simulating Structure and Dynamics in Small Droplets of 1-Ethyl-3-Methylimidazolium Acetate,”10.1063/1.5010342__J. Chem. Phys., vol. 148, p. 193802, 2018, doi:10.1063/1.5010342 .

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

A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) – (4 × 1) phase transition,” Journal of Computational Chemistry, vol. 38, no. 26, pp. 2276–2282, 2017.

Sam  Azadi and T. D. Kühne, “High-pressure hydrogen sulfide by diffusion quantum Monte Carlo,” The Journal of Chemical Physics, vol. 146, no. 8, p. 084503, 2017.

A. Lücke, U. Gerstmann, T. D. Kühne, and W. G. Schmidt, “Efficient PAW-based bond strength analysis for understanding the In/Si(111)(8 × 2) - (4 × 1) phase transition,” Journal of Computational Chemistry, pp. 2276–2282, 2017.

M. Brehm, G. Saddiq, T. Watermann, and D. Sebastiani, “Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers,”10.1021/acs.jpcb.7b06520__J. Phys. Chem. B, vol. 121 (35), pp. 8311–8321, 2017, doi:10.1021/acs.jpcb.7b06520 .

M. Brehm and M. Thomas, “Computing Bulk Phase Raman Optical Activity Spectra from ab initio Molecular Dynamics Simulations,”10.1021/acs.jpclett.7b01616__J. Phys. Chem. Lett., vol. 8 (14), pp. 3409–3414, 2017, doi:10.1021/acs.jpclett.7b01616 .

C. Slawik, C. Rickmeyer, M. Brehm, A. Böhme, and G. Schüürmann, “Glutathione Adduct Patterns of Michael-Acceptor Carbonyls,”10.1021/acs.est.6b04981__Environ. Sci. Technol., vol. 51 (7), pp. 4018–4026, 2017, doi:10.1021/acs.est.6b04981 .

M. Brehm et al., “An Integrated Data-Driven Strategy for Safe-by-Design Nanoparticles: The F MODERN Project.,”10.1007/978-3-319-47754-1_9__Adv. Exp. Med. Biol., vol. 947, pp. 257–301, 2017, doi:10.1007/978-3-319-47754-1_9 .

C. Peschel, M. Brehm, and D. Sebastiani, “Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7),”10.3390/polym9090445__Polymers, vol. 9, no. 9, Art. no. 445, 2017, doi:10.3390/polym9090445 .

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 .

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.

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.

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.

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.

M. Lass, T. Kühne, and C. Plessl, “Using Approximate Computing in Scientific Codes,” 2016.

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 .

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 .

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 .

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 .

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 .

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 .

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 .

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 .

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 .

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 .

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.

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

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