Elizabeth, Amala, 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, American Physical Society, 2020, p. 063401, doi:10.1103/PhysRevMaterials.4.063401.
LibreCat: /record/19844
DOI: 10.1103/PhysRevMaterials.4.063401

Mirhosseini, S. Hossein, et al. “In Silico Investigation of Cu(In,Ga)Se2-Based Solar Cells.”10.1039/D0CP04712K__Phys. Chem. Chem. Phys., vol. 22, The Royal Society of Chemistry, 2020, pp. 26682–701, doi:10.1039/D0CP04712K.
LibreCat: /record/21112
DOI: 10.1039/D0CP04712K

Yu, Minghao, 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, American Chemical Society, 2020, pp. 19570–78, doi:10.1021/jacs.0c07992.
LibreCat: /record/21240
DOI: 10.1021/jacs.0c07992

Ibaceta-Jaña, Josefa, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.”10.1039/C9CP06568G__Phys. Chem. Chem. Phys., vol. 22, The Royal Society of Chemistry, 2020, pp. 5604–14, doi:10.1039/C9CP06568G.
LibreCat: /record/17374
DOI: 10.1039/C9CP06568G

Schöppe, Philipp, 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, 2020, p. 104622, doi:https://doi.org/10.1016/j.nanoen.2020.104622.
LibreCat: /record/17376
DOI: https://doi.org/10.1016/j.nanoen.2020.104622

Majumdar, I., 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, 148085, Elsevier BV, 2020, doi:10.1016/j.apsusc.2020.148085.
LibreCat: /record/33646
DOI: 10.1016/j.apsusc.2020.148085

Kossmann, Janina, et al. “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.”10.1016/j.carbon.2020.10.047__Carbon, vol. 172, Elsevier BV, 2020, pp. 497–505, doi:10.1016/j.carbon.2020.10.047.
LibreCat: /record/33647
DOI: 10.1016/j.carbon.2020.10.047

Dreßler, C., et al. “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), 2020, p. 164110, doi:10.1063/5.0002167.
LibreCat: /record/44995
DOI: 10.1063/5.0002167

Brehm, Martin, et al. “Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic Anions.”10.3390/molecules25153539__Molecules, vol. 25 (15), 2020, p. 3539, doi:10.3390/molecules25153539.
LibreCat: /record/44997
DOI: 10.3390/molecules25153539

Hunold, J., et al. “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), 2020, pp. 8601–09, doi:10.1021/acs.jpcb.0c04863.
LibreCat: /record/44998
DOI: 10.1021/acs.jpcb.0c04863

Scarbath-Evers, L., et al. “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth.”10.1039/C9NR06592J__Nanoscale, vol. 12, 2020, pp. 3834–45, doi:10.1039/C9NR06592J.
LibreCat: /record/44993
DOI: 10.1039/C9NR06592J

Dreßler, C., et al. “Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations.”10.1063/1.5140635__J. Chem. Phys., vol. 152 (11), 2020, p. 114114, doi:10.1063/1.5140635.
LibreCat: /record/44994
DOI: 10.1063/1.5140635

Weiß, M., and Martin Brehm. “Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions under Full Solvent Influence.”10.3390/molecules25245861__Molecules, vol. 25 (24), 2020, p. 5861, doi:10.3390/molecules25245861.
LibreCat: /record/44999
DOI: 10.3390/molecules25245861

Brehm, Martin, et al. “TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation.”10.1063/5.0005078__J. Chem. Phys., vol. 152 (16), 2020, p. 164105, doi:10.1063/5.0005078.
LibreCat: /record/44996
DOI: 10.1063/5.0005078

Kühne, Thomas, 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, 194103, 2020, doi:10.1063/5.0007045.
LibreCat: /record/16277
DOI: 10.1063/5.0007045
arXiv: 2003.03868

Lass, Michael, et al. “A Submatrix-Based Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code CK.”10.1109/SC41405.2020.00084__Proc. International Conference for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer Society, 2020, pp. 1127–40, doi:10.1109/SC41405.2020.00084.
LibreCat: /record/16898
DOI: 10.1109/SC41405.2020.00084
arXiv: 2004.10811

Rengaraj, Varadarajan, et al. “Accurate Sampling with Noisy Forces from Approximate Computing.”10.3390/computation8020039__Computation, vol. 8, no. 2, 39, MDPI, 2020, doi:10.3390/computation8020039.
LibreCat: /record/12878
DOI: 10.3390/computation8020039
arXiv: 1907.08497

Ohto, Tatsuhiko, et al. “Accessing the Accuracy of Density Functional Theory through Structure and Dynamics of the Water–Air Interface.”10.1021/acs.jpclett.9b01983__The Journal of Physical Chemistry Letters, vol. 10, 2019, pp. 4914–19, doi:10.1021/acs.jpclett.9b01983.
LibreCat: /record/15738
DOI: 10.1021/acs.jpclett.9b01983

Azadi, Sam, and Thomas D. Kühne. “Unconventional Phase III of High-Pressure Solid Hydrogen.”10.1103/physrevb.100.155103__Physical Review B, vol. 100, 2019, pp. 155103–05, doi:10.1103/physrevb.100.155103.
LibreCat: /record/15739
DOI: 10.1103/physrevb.100.155103

Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations.”10.1021/acs.jpcc.9b08781__The Journal of Physical Chemistry C, vol. 124, 2019, pp. 1285–91, doi:10.1021/acs.jpcc.9b08781.
LibreCat: /record/15740
DOI: 10.1021/acs.jpcc.9b08781

Müller, Patrick, et al. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2 Complexes.”10.1021/acs.jpca.9b00463__The Journal of Physical Chemistry A, 2019, pp. 3575–81, doi:10.1021/acs.jpca.9b00463.
LibreCat: /record/16320
DOI: 10.1021/acs.jpca.9b00463

Müller, Patrick.   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]. 2019, doi:10.17619/UNIPB/1-705.
LibreCat: /record/16327
DOI: 10.17619/UNIPB/1-705

Kodalle, Tim, et al. “Properties of Co-Evaporated RbInSe2 Thin Films.”10.1002/pssr.201800564__Physica Status Solidi (RRL)--Rapid Research Letters, vol. 13, no. 3, John Wiley &; Sons, Ltd, 2019, p. 1800564, doi:10.1002/pssr.201800564.
LibreCat: /record/13211
DOI: 10.1002/pssr.201800564

Clark, Timothy, et al. “Opposing Electronic and Nuclear Quantum Effects on Hydrogen Bonds in O and O.”10.1002/cphc.201900839__ChemPhysChem, vol. 20, no. 0, 2019, pp. 1–6, doi:10.1002/cphc.201900839.
LibreCat: /record/13225
DOI: 10.1002/cphc.201900839

Kaliannan, Naveen Kumar, et al. “Impact of Intermolecular Vibrational Coupling Effects on the Sum-Frequency Generation Spectra of the Water/Air Interface.”10.1080/00268976.2019.1620358__Molecular Physics, vol. 0, no. 0, Taylor &; Francis, 2019, pp. 1–10, doi:10.1080/00268976.2019.1620358.
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DOI: 10.1080/00268976.2019.1620358

Müller, Patrick, et al. “Experimental and Theoretical High Energy Resolution Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2 Complexes.”10.1021/acs.jpca.9b00463__The Journal of Physical Chemistry A, vol. 123, no. 16, 2019, pp. 3575–81, doi:10.1021/acs.jpca.9b00463.
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DOI: 10.1021/acs.jpca.9b00463

Walczak, Ralf, et al. “Controlling the Strength of Interaction between Carbon Dioxide and Nitrogen-Rich Carbon Materials by Molecular Design.”10.1039/C9SE00486F__Sustainable Energy Fuels, The Royal Society of Chemistry, 2019, doi:10.1039/C9SE00486F.
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DOI: 10.1039/C9SE00486F

Elgabarty, Hossam, et al. “Enhancement of the Asymmetry in the Hydrogen Bond Network of Liquid Water by an Ultrafast Electric Field Pulse.”10.1038/s41598-019-46449-5__Scientific Reports, vol. 9, 2019, p. 10002, doi:10.1038/s41598-019-46449-5.
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DOI: 10.1038/s41598-019-46449-5

Chugh, Manjusha, et al. “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, American Chemical Society, 2019, p. 1482114829, doi:10.1021/acsami.9b02158.
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DOI: 10.1021/acsami.9b02158

Brehm, Martin, 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), 2019, pp. 3901–05, doi:10.1021/acs.jctc.9b00512.
LibreCat: /record/44992
DOI: 10.1021/acs.jctc.9b00512

Brehm, Martin, et al. “Triazolium-Based Ionic Liquids – A Novel Class of Cellulose Solvents.”10.1021/acs.jpcb.8b12082__J. Phys. Chem. B, vol. 123 (18), 2019, pp. 3994–4003, doi:10.1021/acs.jpcb.8b12082.
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DOI: 10.1021/acs.jpcb.8b12082

Richters, Dorothee, et al. “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, Global Science Press, 2019, pp. 564–85, doi:10.4208/cicp.OA-2018-0053.
LibreCat: /record/21
DOI: 10.4208/cicp.OA-2018-0053
arXiv: 1703.02456

Lass, Michael, et al. “Using Approximate Computing for the Calculation of Inverse Matrix P-Th Roots.”10.1109/LES.2017.2760923__Embedded Systems Letters, vol. 10, no. 2, IEEE, 2018, pp. 33–36, doi:10.1109/LES.2017.2760923.
LibreCat: /record/20
DOI: 10.1109/LES.2017.2760923
arXiv: 1703.02283

Sahoo, Sudhir, et al. “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, 2018, pp. 21202–09, doi:10.1021/acs.jpcc.8b06709.
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DOI: 10.1021/acs.jpcc.8b06709

Kormath Madam Raghupathy, Ramya, et al. “Database Screening of Ternary Chalcogenides for P-Type Transparent Conductors.”10.1021/acs.chemmater.8b02719__Chemistry of Materials, vol. 30, no. 19, American Chemical Society, 2018, pp. 6794–800, doi:10.1021/acs.chemmater.8b02719.
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DOI: 10.1021/acs.chemmater.8b02719

Müller, Patrick, 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, 2018, pp. 712–16, doi:10.1002/jcc.25641.
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DOI: 10.1002/jcc.25641

Cerajewski, U., et al. “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, 2018, pp. 29591–600, doi:10.1039/C8CP04912B.
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Gehrke, S., et al. “Structure and Lifetimes in Ionic Liquids and Their Mixtures.”10.1039/C7FD00166E__Faraday Discuss., vol. 206, 2018, pp. 219–45, doi:10.1039/C7FD00166E.
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Pylaeva, S., et al. “Salt Bridge in Aqueous Solution: Strong Structural Motifs but Weak Enthalpic Effects.”10.1038/s41598-018-31935-z__Sci. Rep., vol. 8, 2018, p. 13626, doi:10.1038/s41598-018-31935-z.
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Brehm, Martin, 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), 2018, pp. 2092–107, doi:10.1021/acs.jcim.8b00501.
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Brehm, Martin, 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, 2018, p. 193802, doi:10.1063/1.5010342.
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Lass, Michael, et al. “A Massively Parallel Algorithm for the Approximate Calculation of Inverse P-Th Roots of Large Sparse Matrices.”10.1145/3218176.3218231__Proc. Platform for Advanced Scientific Computing (PASC) Conference, ACM, 2018, doi:10.1145/3218176.3218231.
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DOI: 10.1145/3218176.3218231
arXiv: 1710.10899

Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) – (4 × 1) Phase Transition.”10.1002/jcc.24878__Journal of Computational Chemistry, vol. 38, no. 26, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
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DOI: 10.1002/jcc.24878

Azadi,10.1063/1.4976836__Sam , and Thomas D. Kühne. “High-Pressure Hydrogen Sulfide by Diffusion Quantum Monte Carlo.”10.1063/1.4976836__The Journal of Chemical Physics, vol. 146, no. 8, 2017, p. 084503, doi:10.1063/1.4976836.
LibreCat: /record/13239
DOI: 10.1063/1.4976836

Lücke, Andreas, et al. “Efficient PAW-Based Bond Strength Analysis for Understanding the In/Si(111)(8 × 2) - (4 × 1) Phase Transition.”10.1002/jcc.24878__Journal of Computational Chemistry, 2017, pp. 2276–82, doi:10.1002/jcc.24878.
LibreCat: /record/13417
DOI: 10.1002/jcc.24878

Brehm, Martin, et al. “Influence of Small Fluorophilic and Lipophilic Organic Molecules on Dipalmitoylphosphatidylcholine Bilayers.”10.1021/acs.jpcb.7b06520__J. Phys. Chem. B, vol. 121 (35), 2017, pp. 8311–21, doi:10.1021/acs.jpcb.7b06520.
LibreCat: /record/44983
DOI: 10.1021/acs.jpcb.7b06520

Brehm, Martin, 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), 2017, pp. 3409–14, doi:10.1021/acs.jpclett.7b01616.
LibreCat: /record/44982
DOI: 10.1021/acs.jpclett.7b01616

Slawik, C., et al. “Glutathione Adduct Patterns of Michael-Acceptor Carbonyls.”10.1021/acs.est.6b04981__Environ. Sci. Technol., vol. 51 (7), 2017, pp. 4018–26, doi:10.1021/acs.est.6b04981.
LibreCat: /record/44981
DOI: 10.1021/acs.est.6b04981

Brehm, Martin, 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, 2017, pp. 257–301, doi:10.1007/978-3-319-47754-1_9.
LibreCat: /record/44985
DOI: 10.1007/978-3-319-47754-1_9

Peschel, Christopher, et al. “Polyphilic Interactions as Structural Driving Force Investigated by Molecular Dynamics Simulation (Project 7).”10.3390/polym9090445__Polymers, vol. 9, no. 9, 445, MDPI AG, 2017, doi:10.3390/polym9090445.
LibreCat: /record/45183
DOI: 10.3390/polym9090445

Zimmer, Peter, et al. “N-Heterocyclic Carbene Complexes of Iron as Photosensitizers for Light-Induced Water Reduction.”10.1002/ejic.201700064__European Journal of Inorganic Chemistry, 2017, pp. 1504–09, doi:10.1002/ejic.201700064.
LibreCat: /record/16319
DOI: 10.1002/ejic.201700064

Naumov, P., et al. “Atomic and Electronic Structures Evolution of the Narrow Band Gap Semiconductor ASe under High Pressure.”10.1088/0953-8984/28/38/385801__Journal of Physics: Condensed Matter, vol. 28, no. 38, IOP Publishing, 2016, p. 385801, doi:10.1088/0953-8984/28/38/385801.
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DOI: 10.1088/0953-8984/28/38/385801

Partovi-Azar, Pouya, et al. “Improved Parameterization of the Quantum Harmonic Oscillator Model Based on Localized Wannier Functions to Describe Van Der Waals Interactions in Density Functional Theory.”10.1002/qua.25150__International Journal of Quantum Chemistry, vol. 116, no. 15, 2016, pp. 1160–65, doi:10.1002/qua.25150.
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Köster, Andreas, et al. “Assessing the Accuracy of Improved Force-Matched Water Models Derived from Ab Initio Molecular Dynamics Simulations.”10.1002/jcc.24398__Journal of Computational Chemistry, vol. 37, no. 19, 2016, pp. 1828–38, doi:10.1002/jcc.24398.
LibreCat: /record/13241
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John, Christopher, et al. “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, 043305, 2016.
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Lass, Michael, et al. “Using Approximate Computing in Scientific Codes.” Workshop on Approximate Computing (AC), 2016.
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Cooper, M., 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), 2015, pp. 6018–28, doi:10.1021/acs.est.5b00303.
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Hollóczki, O., et al. “Triphilic Ionic-Liquid Mixtures: Fluorinated and Non-Fluorinated Aprotic Ionic-Liquid Mixtures.”10.1002/cphc.201500473__ChemPhysChem, vol. 16 (15), 2015, pp. 3325–33, doi:10.1002/cphc.201500473.
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Brehm, Martin, et al. “Domain Analysis in Nanostructured Liquids: A Post-Molecular Dynamics Study at the Example of Ionic Liquids.”10.1002/cphc.201500471__ChemPhysChem, vol. 16 (15), 2015, pp. 3271–77, doi:10.1002/cphc.201500471.
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Thomas, M., et al. “Voronoi Dipole Moments for the Simulation of Bulk Phase Vibrational Spectra.”10.1039/C4CP05272B__Phys. Chem. Chem. Phys., vol. 17, 2015, pp. 3207–13, doi:10.1039/C4CP05272B.
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Elgabarty, Hossam, et al. “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, 8318, Springer Science and Business Media LLC, 2015, doi:10.1038/ncomms9318.
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Stark, A., 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, 2014, pp. 149–87, doi:10.1007/128_2013_485.
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Thomas, M., 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, 2014, p. 024510, doi:10.1063/1.4887082.
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Giernoth, R., et al. “Interactions in Ionic Liquids Probed by in Situ NMR Spectroscopy.”10.1016/j.molliq.2013.07.010__J. Mol. Liq., vol. 192, 2014, pp. 55–58, doi:10.1016/j.molliq.2013.07.010.
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Zahn, S., et al. “Understanding Ionic Liquids from Theoretical Methods.”10.1016/j.molliq.2013.08.015__J. Mol. Liq., vol. 192, 2014, pp. 71–76, doi:10.1016/j.molliq.2013.08.015.
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Thomas, M., et al. “How Can a Carbene Be Active in an Ionic Liquid?”10.1002/chem.201303329__Chem. Eur. J, vol. 20 (6), 2014, pp. 1622–29, doi:10.1002/chem.201303329.
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Calcavecchia, Francesco, et al. “Sign Problem of the Fermionic Shadow Wave Function.” Phys. Rev. E, vol. 90, 053304, 2014.
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Richters, Dorothee. “Self-Consistent Field Theory Based Molecular Dynamics with Linear System-Size Scaling.” J. Chem. Phys., vol. 140, 34109, 2014.
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Brehm, Martin, et al. “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, 2013, pp. 177–203, doi:10.1524/zpch.2012.0327.
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Malberg, F., et al. “Understanding the Evaporation of Ionic Liquids Using the Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate.”10.1039/C3CP52966E__Phys. Chem. Chem. Phys., vol. 15, 2013, pp. 18424–36, doi:10.1039/C3CP52966E.
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Hollóczki, O., et al. “Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?”10.1021/jp4004399__J. Phys. Chem. B, vol. 117 (19), 2013, pp. 5898–907, doi:10.1021/jp4004399.
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Thomas, M., et al. “Computing Vibrational Spectra from Ab Initio Molecular Dynamics.”10.1039/C3CP44302G__Phys. Chem. Chem. Phys., vol. 15, 2013, pp. 6608–22, doi:10.1039/C3CP44302G.
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Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the Instantaneous Asymmetry in the First Coordination Shell of Liquid Water.” Nature Commun., vol. 4, 1450, 2013.
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Pensado, A. S., et al. “Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate.”10.1002/cphc.201100917__ChemPhysChem, vol. 13 (7), 2012, pp. 1845–53, doi:10.1002/cphc.201100917.
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