@article{60815,
  abstract     = {{<jats:title>Abstract</jats:title><jats:p>The increasing demand for advanced sensing technologies drives the development of chemical sensors using innovative materials. In gas sensing, optical sensors are often used to detect gases such as CO, NO<jats:italic><jats:sub>x</jats:sub></jats:italic>, and O<jats:sub>2</jats:sub>. Oxygen sensors typically incorporate dyes into oxygen‐permeable matrices like polymers, silica, or zeolites. Alternatively, semiconductor surface chemistry can enable O<jats:sub>2</jats:sub> detection. However, these approaches are often limited by slow response and recovery times and low selectivity, restricting their practical applications. The metal‐organic framework MOF‐76(Eu) and its yttrium‐modified variant, MOF‐76(Eu/Y) are reported to exhibit highly reversible and fast optical responses to varying O<jats:sub>2</jats:sub> concentrations. Time‐resolved emission measurements are performed over short (seconds) and long (hours) timescales using N<jats:sub>2</jats:sub> and synthetic air mixtures. Cross‐sensitivity to humidity is analyzed. Multichannel scaling photon‐counting experiments confirm quenching at the linker level, as the emission lifetime remains nearly constant. Yttrium significantly improves stability and performance at room temperature. Structural and optical changes induced by yttrium are investigated. Additionally, MIL‐78(Eu), another Eu‐BTC‐based MOF with a different coordination environment, is synthesized. Unlike MOF‐76(Eu), MIL‐78(Eu) exhibits distinct optical properties but lacks a reversible response to O<jats:sub>2</jats:sub>. These results highlight the potential of MOF‐76‐based materials for high‐performance O<jats:sub>2</jats:sub> sensing.</jats:p>}},
  author       = {{Zhao, Zhenyu and Weinberger, Christian and Steube, Jakob and Bauer, Matthias and Brehm, Martin and Tiemann, Michael}},
  issn         = {{1616-301X}},
  journal      = {{Advanced Functional Materials}},
  publisher    = {{Wiley}},
  title        = {{{Fast‐Responding O<sub>2</sub> Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)}}},
  doi          = {{10.1002/adfm.202511190}},
  year         = {{2025}},
}

@unpublished{60975,
  abstract     = {{CP2K is a versatile open-source software package for simulations across a
wide range of atomistic systems, from isolated molecules in the gas phase to
low-dimensional functional materials and interfaces, as well as highly
symmetric crystalline solids, disordered amorphous glasses, and weakly
interacting soft-matter systems in the liquid state and in solution. This
review highlights CP2K's capabilities for computing both static and dynamical
properties using quantum-mechanical and classical simulation methods. In
contrast to the accompanying theory and code paper [J. Chem. Phys. 152, 194103
(2020)], the focus here is on the practical usage and applications of CP2K,
with underlying theoretical concepts introduced only as needed.}},
  author       = {{Iannuzzi, Marcella and Wilhelm, Jan and Stein, Frederick and Bussy, Augustin and Elgabarty, Hossam and Golze, Dorothea and Hehn, Anna and Graml, Maximilian and Marek, Stepan and Gökmen, Beliz Sertcan and Schran, Christoph and Forbert, Harald and Khaliullin, Rustam Z. and Kozhevnikov, Anton and Taillefumier, Mathieu and Meli, Rocco and Rybkin, Vladimir and Brehm, Martin and Schade, Robert and Schütt, Ole and Pototschnig, Johann V. and Mirhosseini, Hossein and Knüpfer, Andreas and Marx, Dominik and Krack, Matthias and Hutter, Jürg and Kühne, Thomas D.}},
  booktitle    = {{arXiv:2508.15559}},
  title        = {{{The CP2K Program Package Made Simple}}},
  year         = {{2025}},
}

@article{62816,
  abstract     = {{The increasing demand for advanced sensing technologies drives the development of chemical sensors using innovative materials. In gas sensing, optical sensors are often used to detect gases such as CO, NOx, and O2. Oxygen sensors typically incorporate dyes into oxygen-permeable matrices like polymers, silica, or zeolites. Alternatively, semiconductor surface chemistry can enable O2 detection. However, these approaches are often limited by slow response and recovery times and low selectivity, restricting their practical applications. The metal-organic framework MOF-76(Eu) and its yttrium-modified variant, MOF-76(Eu/Y) are reported to exhibit highly reversible and fast optical responses to varying O2 concentrations. Time-resolved emission measurements are performed over short (seconds) and long (hours) timescales using N2 and synthetic air mixtures. Cross-sensitivity to humidity is analyzed. Multichannel scaling photon-counting experiments confirm quenching at the linker level, as the emission lifetime remains nearly constant. Yttrium significantly improves stability and performance at room temperature. Structural and optical changes induced by yttrium are investigated. Additionally, MIL-78(Eu), another Eu-BTC-based MOF with a different coordination environment, is synthesized. Unlike MOF-76(Eu), MIL-78(Eu) exhibits distinct optical properties but lacks a reversible response to O2. These results highlight the potential of MOF-76-based materials for high-performance O2 sensing.}},
  author       = {{Zhao, Zhenyu and Weinberger, Christian and Steube, Jakob and Bauer, Matthias and Brehm, Martin and Tiemann, Michael}},
  issn         = {{1616-301X}},
  journal      = {{Advanced Functional Materials}},
  publisher    = {{Wiley}},
  title        = {{{Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)}}},
  doi          = {{10.1002/adfm.202511190}},
  year         = {{2025}},
}

@article{52572,
  abstract     = {{<jats:p>A series of substituted ferrocenyl boron derivatives was synthesized. The oxidation of the ferrocenyl unit resulted in a significant increase of the boron‐centered Lewis acidity. The neutral and cationic Lewis acids were characterized by NMR‐spectroscopy, crystal structure analysis and by computational methods. The new Lewis acids were then applied in the Meinwald rearrangement of epoxides, predominantly furnishing aldehydes as the kinetic products.</jats:p>}},
  author       = {{Köring, Laura and Birenheide, Bernhard and Krämer, Felix and Wenzel, Jonas O. and Schoch, Roland and Brehm, Martin and Breher, Frank and Paradies, Jan}},
  issn         = {{1434-1948}},
  journal      = {{European Journal of Inorganic Chemistry}},
  keywords     = {{Inorganic Chemistry}},
  publisher    = {{Wiley}},
  title        = {{{Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide Rearrangements}}},
  doi          = {{10.1002/ejic.202400057}},
  year         = {{2024}},
}

@article{53474,
  abstract     = {{We present a novel approach to characterize and quantify microheterogeneity and microphase separation in computer simulations of complex liquid mixtures. Our post-processing method is based on local density fluctuations of the different constituents in sampling spheres of varying size. It can be easily applied to both molecular dynamics (MD) and Monte Carlo (MC) simulations, including periodic boundary conditions. Multidimensional correlation of the density distributions yields a clear picture of the domain formation due to the subtle balance of different interactions. We apply our approach to the example of force field molecular dynamics simulations of imidazolium-based ionic liquids with different side chain lengths at different temperatures, namely 1-ethyl-3-methylimidazolium chloride, 1-hexyl-3-methylimidazolium chloride, and 1-decyl-3-methylimidazolium chloride, which are known to form distinct liquid domains. We put the results into the context of existing microheterogeneity analyses and demonstrate the advantages and sensitivity of our novel method. Furthermore, we show how to estimate the configuration entropy from our analysis, and we investigate voids in the system. The analysis has been implemented into our program package TRAVIS and is thus available as free software.}},
  author       = {{Lass, Michael and Kenter, Tobias and Plessl, Christian and Brehm, Martin}},
  issn         = {{1099-4300}},
  journal      = {{Entropy}},
  number       = {{4}},
  publisher    = {{MDPI AG}},
  title        = {{{Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations}}},
  doi          = {{10.3390/e26040322}},
  volume       = {{26}},
  year         = {{2024}},
}

@article{45013,
  author       = {{Codescu, M.-A. and Kunze, T. and Weiß, M. and Brehm, Martin and Kornilov, O. and Sebastiani, D. and Nibbering, E. T. J.}},
  journal      = {{J. Phys. Chem. Lett.}},
  pages        = {{4775--4785}},
  title        = {{{Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole}}},
  doi          = {{10.1021/acs.jpclett.3c00595}},
  volume       = {{14}},
  year         = {{2023}},
}

@article{45012,
  author       = {{Roos, E. and Sebastiani, D. and Brehm, Martin}},
  journal      = {{Phys. Chem. Chem. Phys.}},
  pages        = {{8755--8766}},
  title        = {{{A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures}}},
  doi          = {{10.1039/D2CP05636D}},
  volume       = {{25 (12)}},
  year         = {{2023}},
}

@article{45011,
  author       = {{Radicke, J. and Roos, E. and Sebastiani, D. and Brehm, Martin and Kressler, J.}},
  journal      = {{J. Polym. Sci.}},
  pages        = {{372--384}},
  title        = {{{Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose}}},
  doi          = {{10.1002/pol.20220687}},
  volume       = {{61 (5)}},
  year         = {{2023}},
}

@article{45007,
  author       = {{Yang, Y. and Cheramy, J. and Brehm, Martin and Xu, Y.}},
  journal      = {{ChemPhysChem}},
  pages        = {{e202200161}},
  title        = {{{Raman Optical Activity of N-Acetyl-L-Cysteine in Water and in Methanol: The “Clusters-in-a-Liquid” Model and ab initio Molecular Dynamics Simulations}}},
  doi          = {{10.1002/cphc.202200161}},
  volume       = {{23 (11)}},
  year         = {{2022}},
}

@article{45010,
  author       = {{Chahal, R. and Roy, S. and Brehm, Martin and Banerjee, S. and Bryantsev, V. and Lam, S.}},
  journal      = {{JACS Au}},
  pages        = {{2693--2702}},
  title        = {{{Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4 Molten Salt}}},
  doi          = {{10.1021/jacsau.2c00526}},
  volume       = {{2 (12)}},
  year         = {{2022}},
}

@article{45008,
  author       = {{Taherivardanjani, S. and Blasius, J. and Brehm, Martin and Dötzer, R. and Kirchner, B.}},
  journal      = {{J. Phys. Chem. A}},
  pages        = {{7070--7083}},
  title        = {{{Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives}}},
  doi          = {{10.1021/acs.jpca.2c03133}},
  volume       = {{126 (40)}},
  year         = {{2022}},
}

@article{45009,
  author       = {{Frömbgen, T. and Blasius, J. and Alizadeh, V. and Chaumont, A. and Brehm, Martin and Kirchner, B.}},
  journal      = {{J. Chem. Inf. Model.}},
  pages        = {{5634--5644}},
  title        = {{{Cluster Analysis in Liquids: A Novel Tool in TRAVIS}}},
  doi          = {{10.1021/acs.jcim.2c01244}},
  volume       = {{62 (22)}},
  year         = {{2022}},
}

@article{45001,
  author       = {{Roos, E. and Brehm, Martin}},
  journal      = {{Phys. Chem. Chem. Phys.}},
  pages        = {{1242--1253}},
  title        = {{{A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures}}},
  doi          = {{10.1039/D0CP04537C}},
  volume       = {{23}},
  year         = {{2021}},
}

@article{45004,
  author       = {{Brehm, Martin and Thomas, M.}},
  journal      = {{Molecules}},
  pages        = {{1875}},
  title        = {{{Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations}}},
  doi          = {{10.3390/molecules26071875}},
  volume       = {{26 (7)}},
  year         = {{2021}},
}

@article{45005,
  author       = {{Roy, S. and Brehm, Martin and Sharma, S. and Wu, F. and Maltsev, D. and Halstenberg, P. and Gallington, L. and Mahurin, S. and Dai, S. and Ivanov, A. and Margulis, C. and Bryantsev, V.}},
  journal      = {{J. Phys. Chem. B}},
  pages        = {{5971--5982}},
  title        = {{{Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics}}},
  doi          = {{10.1021/acs.jpcb.1c03786}},
  volume       = {{125 (22)}},
  year         = {{2021}},
}

@article{45006,
  author       = {{Triolo, A. and Pietro, M. E. Di and Mele, A. and Celso, F. Lo and Brehm, Martin and Lisio, V. Di and Martinelli, A. and Chater, P. and Russina, O.}},
  journal      = {{J. Chem. Phys.}},
  pages        = {{244501}},
  title        = {{{Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent}}},
  doi          = {{10.1063/5.0054048}},
  volume       = {{154}},
  year         = {{2021}},
}

@article{45003,
  author       = {{Codescu, M.-A. and Weiß, M. and Brehm, Martin and Kornilov, O. and Sebastiani, D. and Nibbering, E. T. J.}},
  journal      = {{J. Phys. Chem. A}},
  pages        = {{1845--1859}},
  title        = {{{Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate}}},
  doi          = {{10.1021/acs.jpca.0c10191}},
  volume       = {{125 (9)}},
  year         = {{2021}},
}

@article{45000,
  author       = {{Mukherjee, M. and Tripathi, D. and Brehm, Martin and Riplinger, C. and Dutta, A. K.}},
  journal      = {{J. Chem. Theory Comput.}},
  pages        = {{105--116}},
  title        = {{{Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study}}},
  doi          = {{10.1021/acs.jctc.0c00655}},
  volume       = {{17 (1)}},
  year         = {{2021}},
}

@article{45002,
  author       = {{Triolo, A. and Celso, F. Lo and Brehm, Martin and Lisio, V. Di and Russina, O.}},
  journal      = {{J. Mol. Liq.}},
  pages        = {{115750}},
  title        = {{{Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization}}},
  doi          = {{10.1016/j.molliq.2021.115750}},
  volume       = {{331}},
  year         = {{2021}},
}

@article{44995,
  author       = {{Dreßler, C. and Kabbe, G. and Brehm, Martin and Sebastiani, D.}},
  journal      = {{J. Chem. Phys.}},
  pages        = {{164110}},
  title        = {{{Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale}}},
  doi          = {{10.1063/5.0002167}},
  volume       = {{152 (16)}},
  year         = {{2020}},
}