---
_id: '60815'
abstract:
- lang: eng
  text: <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>
article_number: e11190
article_type: original
author:
- first_name: Zhenyu
  full_name: Zhao, Zhenyu
  last_name: Zhao
- first_name: Christian
  full_name: Weinberger, Christian
  id: '11848'
  last_name: Weinberger
- first_name: Jakob
  full_name: Steube, Jakob
  id: '40342'
  last_name: Steube
  orcid: 0000-0003-3178-4429
- first_name: Matthias
  full_name: Bauer, Matthias
  id: '47241'
  last_name: Bauer
  orcid: 0000-0002-9294-6076
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: Michael
  full_name: Tiemann, Michael
  id: '23547'
  last_name: Tiemann
  orcid: 0000-0003-1711-2722
citation:
  ama: Zhao Z, Weinberger C, Steube J, Bauer M, Brehm M, Tiemann M. Fast‐Responding
    O<sub>2</sub> Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks
    (MOF‐76). <i>Advanced Functional Materials</i>. Published online 2025. doi:<a
    href="https://doi.org/10.1002/adfm.202511190">10.1002/adfm.202511190</a>
  apa: Zhao, Z., Weinberger, C., Steube, J., Bauer, M., Brehm, M., &#38; Tiemann,
    M. (2025). Fast‐Responding O<sub>2</sub> Gas Sensor Based on Luminescent Europium
    Metal‐Organic Frameworks (MOF‐76). <i>Advanced Functional Materials</i>, Article
    e11190. <a href="https://doi.org/10.1002/adfm.202511190">https://doi.org/10.1002/adfm.202511190</a>
  bibtex: '@article{Zhao_Weinberger_Steube_Bauer_Brehm_Tiemann_2025, title={Fast‐Responding
    O<sub>2</sub> Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks
    (MOF‐76)}, DOI={<a href="https://doi.org/10.1002/adfm.202511190">10.1002/adfm.202511190</a>},
    number={e11190}, journal={Advanced Functional Materials}, publisher={Wiley}, author={Zhao,
    Zhenyu and Weinberger, Christian and Steube, Jakob and Bauer, Matthias and Brehm,
    Martin and Tiemann, Michael}, year={2025} }'
  chicago: Zhao, Zhenyu, Christian Weinberger, Jakob Steube, Matthias Bauer, Martin
    Brehm, and Michael Tiemann. “Fast‐Responding O<sub>2</sub> Gas Sensor Based on
    Luminescent Europium Metal‐Organic Frameworks (MOF‐76).” <i>Advanced Functional
    Materials</i>, 2025. <a href="https://doi.org/10.1002/adfm.202511190">https://doi.org/10.1002/adfm.202511190</a>.
  ieee: 'Z. Zhao, C. Weinberger, J. Steube, M. Bauer, M. Brehm, and M. Tiemann, “Fast‐Responding
    O<sub>2</sub> Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks
    (MOF‐76),” <i>Advanced Functional Materials</i>, Art. no. e11190, 2025, doi: <a
    href="https://doi.org/10.1002/adfm.202511190">10.1002/adfm.202511190</a>.'
  mla: Zhao, Zhenyu, et al. “Fast‐Responding O<sub>2</sub> Gas Sensor Based on Luminescent
    Europium Metal‐Organic Frameworks (MOF‐76).” <i>Advanced Functional Materials</i>,
    e11190, Wiley, 2025, doi:<a href="https://doi.org/10.1002/adfm.202511190">10.1002/adfm.202511190</a>.
  short: Z. Zhao, C. Weinberger, J. Steube, M. Bauer, M. Brehm, M. Tiemann, Advanced
    Functional Materials (2025).
date_created: 2025-07-29T06:59:19Z
date_updated: 2025-07-29T07:02:22Z
department:
- _id: '35'
- _id: '2'
- _id: '307'
doi: 10.1002/adfm.202511190
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
publication: Advanced Functional Materials
publication_identifier:
  issn:
  - 1616-301X
  - 1616-3028
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: Fast‐Responding O<sub>2</sub> Gas Sensor Based on Luminescent Europium Metal‐Organic
  Frameworks (MOF‐76)
type: journal_article
user_id: '23547'
year: '2025'
...
---
_id: '60975'
abstract:
- lang: eng
  text: "CP2K is a versatile open-source software package for simulations across a\r\nwide
    range of atomistic systems, from isolated molecules in the gas phase to\r\nlow-dimensional
    functional materials and interfaces, as well as highly\r\nsymmetric crystalline
    solids, disordered amorphous glasses, and weakly\r\ninteracting soft-matter systems
    in the liquid state and in solution. This\r\nreview highlights CP2K's capabilities
    for computing both static and dynamical\r\nproperties using quantum-mechanical
    and classical simulation methods. In\r\ncontrast to the accompanying theory and
    code paper [J. Chem. Phys. 152, 194103\r\n(2020)], the focus here is on the practical
    usage and applications of CP2K,\r\nwith underlying theoretical concepts introduced
    only as needed."
author:
- first_name: Marcella
  full_name: Iannuzzi, Marcella
  last_name: Iannuzzi
- first_name: Jan
  full_name: Wilhelm, Jan
  last_name: Wilhelm
- first_name: Frederick
  full_name: Stein, Frederick
  last_name: Stein
- first_name: Augustin
  full_name: Bussy, Augustin
  last_name: Bussy
- first_name: Hossam
  full_name: Elgabarty, Hossam
  last_name: Elgabarty
- first_name: Dorothea
  full_name: Golze, Dorothea
  last_name: Golze
- first_name: Anna
  full_name: Hehn, Anna
  last_name: Hehn
- first_name: Maximilian
  full_name: Graml, Maximilian
  last_name: Graml
- first_name: Stepan
  full_name: Marek, Stepan
  last_name: Marek
- first_name: Beliz Sertcan
  full_name: Gökmen, Beliz Sertcan
  last_name: Gökmen
- first_name: Christoph
  full_name: Schran, Christoph
  last_name: Schran
- first_name: Harald
  full_name: Forbert, Harald
  last_name: Forbert
- first_name: Rustam Z.
  full_name: Khaliullin, Rustam Z.
  last_name: Khaliullin
- first_name: Anton
  full_name: Kozhevnikov, Anton
  last_name: Kozhevnikov
- first_name: Mathieu
  full_name: Taillefumier, Mathieu
  last_name: Taillefumier
- first_name: Rocco
  full_name: Meli, Rocco
  last_name: Meli
- first_name: Vladimir
  full_name: Rybkin, Vladimir
  last_name: Rybkin
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: Robert
  full_name: Schade, Robert
  id: '75963'
  last_name: Schade
  orcid: 0000-0002-6268-5397
- first_name: Ole
  full_name: Schütt, Ole
  last_name: Schütt
- first_name: Johann V.
  full_name: Pototschnig, Johann V.
  last_name: Pototschnig
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  last_name: Mirhosseini
- first_name: Andreas
  full_name: Knüpfer, Andreas
  last_name: Knüpfer
- first_name: Dominik
  full_name: Marx, Dominik
  last_name: Marx
- first_name: Matthias
  full_name: Krack, Matthias
  last_name: Krack
- first_name: Jürg
  full_name: Hutter, Jürg
  last_name: Hutter
- first_name: Thomas D.
  full_name: Kühne, Thomas D.
  last_name: Kühne
citation:
  ama: Iannuzzi M, Wilhelm J, Stein F, et al. The CP2K Program Package Made Simple.
    <i>arXiv:250815559</i>.
  apa: Iannuzzi, M., Wilhelm, J., Stein, F., Bussy, A., Elgabarty, H., Golze, D.,
    Hehn, A., Graml, M., Marek, S., Gökmen, B. S., Schran, C., Forbert, H., Khaliullin,
    R. Z., Kozhevnikov, A., Taillefumier, M., Meli, R., Rybkin, V., Brehm, M., Schade,
    R., … Kühne, T. D. (n.d.). The CP2K Program Package Made Simple. In <i>arXiv:2508.15559</i>.
  bibtex: '@article{Iannuzzi_Wilhelm_Stein_Bussy_Elgabarty_Golze_Hehn_Graml_Marek_Gökmen_et
    al., title={The CP2K Program Package Made Simple}, journal={arXiv:2508.15559},
    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 et al.} }'
  chicago: Iannuzzi, Marcella, Jan Wilhelm, Frederick Stein, Augustin Bussy, Hossam
    Elgabarty, Dorothea Golze, Anna Hehn, et al. “The CP2K Program Package Made Simple.”
    <i>ArXiv:2508.15559</i>, n.d.
  ieee: M. Iannuzzi <i>et al.</i>, “The CP2K Program Package Made Simple,” <i>arXiv:2508.15559</i>.
    .
  mla: Iannuzzi, Marcella, et al. “The CP2K Program Package Made Simple.” <i>ArXiv:2508.15559</i>.
  short: M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A. Hehn,
    M. Graml, S. Marek, B.S. Gökmen, C. Schran, H. Forbert, R.Z. Khaliullin, A. Kozhevnikov,
    M. Taillefumier, R. Meli, V. Rybkin, M. Brehm, R. Schade, O. Schütt, J.V. Pototschnig,
    H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T.D. Kühne, ArXiv:2508.15559
    (n.d.).
date_created: 2025-08-22T08:29:05Z
date_updated: 2025-08-22T08:30:09Z
department:
- _id: '27'
external_id:
  arxiv:
  - '2508.15559'
language:
- iso: eng
publication: arXiv:2508.15559
publication_status: submitted
status: public
title: The CP2K Program Package Made Simple
type: preprint
user_id: '75963'
year: '2025'
...
---
_id: '62816'
abstract:
- lang: eng
  text: 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.
article_number: e11190
author:
- first_name: Zhenyu
  full_name: Zhao, Zhenyu
  last_name: Zhao
- first_name: Christian
  full_name: Weinberger, Christian
  id: '11848'
  last_name: Weinberger
- first_name: Jakob
  full_name: Steube, Jakob
  id: '40342'
  last_name: Steube
  orcid: 0000-0003-3178-4429
- first_name: Matthias
  full_name: Bauer, Matthias
  id: '47241'
  last_name: Bauer
  orcid: 0000-0002-9294-6076
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: Michael
  full_name: Tiemann, Michael
  id: '23547'
  last_name: Tiemann
  orcid: 0000-0003-1711-2722
citation:
  ama: Zhao Z, Weinberger C, Steube J, Bauer M, Brehm M, Tiemann M. Fast‐Responding
    O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76).
    <i>Advanced Functional Materials</i>. Published online 2025. doi:<a href="https://doi.org/10.1002/adfm.202511190">10.1002/adfm.202511190</a>
  apa: Zhao, Z., Weinberger, C., Steube, J., Bauer, M., Brehm, M., &#38; Tiemann,
    M. (2025). Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic
    Frameworks (MOF‐76). <i>Advanced Functional Materials</i>, Article e11190. <a
    href="https://doi.org/10.1002/adfm.202511190">https://doi.org/10.1002/adfm.202511190</a>
  bibtex: '@article{Zhao_Weinberger_Steube_Bauer_Brehm_Tiemann_2025, title={Fast‐Responding
    O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76)},
    DOI={<a href="https://doi.org/10.1002/adfm.202511190">10.1002/adfm.202511190</a>},
    number={e11190}, journal={Advanced Functional Materials}, publisher={Wiley}, author={Zhao,
    Zhenyu and Weinberger, Christian and Steube, Jakob and Bauer, Matthias and Brehm,
    Martin and Tiemann, Michael}, year={2025} }'
  chicago: Zhao, Zhenyu, Christian Weinberger, Jakob Steube, Matthias Bauer, Martin
    Brehm, and Michael Tiemann. “Fast‐Responding O2 Gas Sensor Based on Luminescent
    Europium Metal‐Organic Frameworks (MOF‐76).” <i>Advanced Functional Materials</i>,
    2025. <a href="https://doi.org/10.1002/adfm.202511190">https://doi.org/10.1002/adfm.202511190</a>.
  ieee: 'Z. Zhao, C. Weinberger, J. Steube, M. Bauer, M. Brehm, and M. Tiemann, “Fast‐Responding
    O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks (MOF‐76),”
    <i>Advanced Functional Materials</i>, Art. no. e11190, 2025, doi: <a href="https://doi.org/10.1002/adfm.202511190">10.1002/adfm.202511190</a>.'
  mla: Zhao, Zhenyu, et al. “Fast‐Responding O2 Gas Sensor Based on Luminescent Europium
    Metal‐Organic Frameworks (MOF‐76).” <i>Advanced Functional Materials</i>, e11190,
    Wiley, 2025, doi:<a href="https://doi.org/10.1002/adfm.202511190">10.1002/adfm.202511190</a>.
  short: Z. Zhao, C. Weinberger, J. Steube, M. Bauer, M. Brehm, M. Tiemann, Advanced
    Functional Materials (2025).
date_created: 2025-12-03T17:09:28Z
date_updated: 2025-12-03T17:11:15Z
department:
- _id: '35'
- _id: '2'
- _id: '307'
doi: 10.1002/adfm.202511190
language:
- iso: eng
main_file_link:
- open_access: '1'
oa: '1'
publication: Advanced Functional Materials
publication_identifier:
  issn:
  - 1616-301X
  - 1616-3028
publication_status: published
publisher: Wiley
quality_controlled: '1'
status: public
title: Fast‐Responding O2 Gas Sensor Based on Luminescent Europium Metal‐Organic Frameworks
  (MOF‐76)
type: journal_article
user_id: '23547'
year: '2025'
...
---
_id: '52572'
abstract:
- lang: eng
  text: <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:
- first_name: Laura
  full_name: Köring, Laura
  last_name: Köring
- first_name: Bernhard
  full_name: Birenheide, Bernhard
  last_name: Birenheide
- first_name: Felix
  full_name: Krämer, Felix
  last_name: Krämer
- first_name: Jonas O.
  full_name: Wenzel, Jonas O.
  last_name: Wenzel
- first_name: Roland
  full_name: Schoch, Roland
  id: '48467'
  last_name: Schoch
  orcid: 0000-0003-2061-7289
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: Frank
  full_name: Breher, Frank
  last_name: Breher
- first_name: Jan
  full_name: Paradies, Jan
  id: '53339'
  last_name: Paradies
  orcid: 0000-0002-3698-668X
citation:
  ama: Köring L, Birenheide B, Krämer F, et al. Synthesis of Ferrocenyl Boranes and
    their Application as Lewis Acids in Epoxide Rearrangements. <i>European Journal
    of Inorganic Chemistry</i>. Published online 2024. doi:<a href="https://doi.org/10.1002/ejic.202400057">10.1002/ejic.202400057</a>
  apa: Köring, L., Birenheide, B., Krämer, F., Wenzel, J. O., Schoch, R., Brehm, M.,
    Breher, F., &#38; Paradies, J. (2024). Synthesis of Ferrocenyl Boranes and their
    Application as Lewis Acids in Epoxide Rearrangements. <i>European Journal of Inorganic
    Chemistry</i>. <a href="https://doi.org/10.1002/ejic.202400057">https://doi.org/10.1002/ejic.202400057</a>
  bibtex: '@article{Köring_Birenheide_Krämer_Wenzel_Schoch_Brehm_Breher_Paradies_2024,
    title={Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in
    Epoxide Rearrangements}, DOI={<a href="https://doi.org/10.1002/ejic.202400057">10.1002/ejic.202400057</a>},
    journal={European Journal of Inorganic Chemistry}, publisher={Wiley}, 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}, year={2024} }'
  chicago: Köring, Laura, Bernhard Birenheide, Felix Krämer, Jonas O. Wenzel, Roland
    Schoch, Martin Brehm, Frank Breher, and Jan Paradies. “Synthesis of Ferrocenyl
    Boranes and Their Application as Lewis Acids in Epoxide Rearrangements.” <i>European
    Journal of Inorganic Chemistry</i>, 2024. <a href="https://doi.org/10.1002/ejic.202400057">https://doi.org/10.1002/ejic.202400057</a>.
  ieee: 'L. Köring <i>et al.</i>, “Synthesis of Ferrocenyl Boranes and their Application
    as Lewis Acids in Epoxide Rearrangements,” <i>European Journal of Inorganic Chemistry</i>,
    2024, doi: <a href="https://doi.org/10.1002/ejic.202400057">10.1002/ejic.202400057</a>.'
  mla: Köring, Laura, et al. “Synthesis of Ferrocenyl Boranes and Their Application
    as Lewis Acids in Epoxide Rearrangements.” <i>European Journal of Inorganic Chemistry</i>,
    Wiley, 2024, doi:<a href="https://doi.org/10.1002/ejic.202400057">10.1002/ejic.202400057</a>.
  short: L. Köring, B. Birenheide, F. Krämer, J.O. Wenzel, R. Schoch, M. Brehm, F.
    Breher, J. Paradies, European Journal of Inorganic Chemistry (2024).
date_created: 2024-03-14T07:09:09Z
date_updated: 2024-03-14T07:10:37Z
department:
- _id: '2'
- _id: '389'
doi: 10.1002/ejic.202400057
keyword:
- Inorganic Chemistry
language:
- iso: eng
publication: European Journal of Inorganic Chemistry
publication_identifier:
  issn:
  - 1434-1948
  - 1099-0682
publication_status: published
publisher: Wiley
status: public
title: Synthesis of Ferrocenyl Boranes and their Application as Lewis Acids in Epoxide
  Rearrangements
type: journal_article
user_id: '53339'
year: '2024'
...
---
_id: '53474'
abstract:
- lang: eng
  text: 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.
article_number: '322'
author:
- first_name: Michael
  full_name: Lass, Michael
  id: '24135'
  last_name: Lass
  orcid: 0000-0002-5708-7632
- first_name: Tobias
  full_name: Kenter, Tobias
  id: '3145'
  last_name: Kenter
- first_name: Christian
  full_name: Plessl, Christian
  id: '16153'
  last_name: Plessl
  orcid: 0000-0001-5728-9982
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
citation:
  ama: Lass M, Kenter T, Plessl C, Brehm M. Characterizing Microheterogeneity in Liquid
    Mixtures via Local Density Fluctuations. <i>Entropy</i>. 2024;26(4). doi:<a href="https://doi.org/10.3390/e26040322">10.3390/e26040322</a>
  apa: Lass, M., Kenter, T., Plessl, C., &#38; Brehm, M. (2024). Characterizing Microheterogeneity
    in Liquid Mixtures via Local Density Fluctuations. <i>Entropy</i>, <i>26</i>(4),
    Article 322. <a href="https://doi.org/10.3390/e26040322">https://doi.org/10.3390/e26040322</a>
  bibtex: '@article{Lass_Kenter_Plessl_Brehm_2024, title={Characterizing Microheterogeneity
    in Liquid Mixtures via Local Density Fluctuations}, volume={26}, DOI={<a href="https://doi.org/10.3390/e26040322">10.3390/e26040322</a>},
    number={4322}, journal={Entropy}, publisher={MDPI AG}, author={Lass, Michael and
    Kenter, Tobias and Plessl, Christian and Brehm, Martin}, year={2024} }'
  chicago: Lass, Michael, Tobias Kenter, Christian Plessl, and Martin Brehm. “Characterizing
    Microheterogeneity in Liquid Mixtures via Local Density Fluctuations.” <i>Entropy</i>
    26, no. 4 (2024). <a href="https://doi.org/10.3390/e26040322">https://doi.org/10.3390/e26040322</a>.
  ieee: 'M. Lass, T. Kenter, C. Plessl, and M. Brehm, “Characterizing Microheterogeneity
    in Liquid Mixtures via Local Density Fluctuations,” <i>Entropy</i>, vol. 26, no.
    4, Art. no. 322, 2024, doi: <a href="https://doi.org/10.3390/e26040322">10.3390/e26040322</a>.'
  mla: Lass, Michael, et al. “Characterizing Microheterogeneity in Liquid Mixtures
    via Local Density Fluctuations.” <i>Entropy</i>, vol. 26, no. 4, 322, MDPI AG,
    2024, doi:<a href="https://doi.org/10.3390/e26040322">10.3390/e26040322</a>.
  short: M. Lass, T. Kenter, C. Plessl, M. Brehm, Entropy 26 (2024).
date_created: 2024-04-12T18:31:39Z
date_updated: 2024-04-12T18:34:32Z
department:
- _id: '27'
- _id: '518'
- _id: '803'
doi: 10.3390/e26040322
intvolume: '        26'
issue: '4'
language:
- iso: eng
project:
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Entropy
publication_identifier:
  issn:
  - 1099-4300
publication_status: published
publisher: MDPI AG
status: public
title: Characterizing Microheterogeneity in Liquid Mixtures via Local Density Fluctuations
type: journal_article
user_id: '24135'
volume: 26
year: '2024'
...
---
_id: '45013'
author:
- first_name: M.-A.
  full_name: Codescu, M.-A.
  last_name: Codescu
- first_name: T.
  full_name: Kunze, T.
  last_name: Kunze
- first_name: M.
  full_name: Weiß, M.
  last_name: Weiß
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: O.
  full_name: Kornilov, O.
  last_name: Kornilov
- first_name: D.
  full_name: Sebastiani, D.
  last_name: Sebastiani
- first_name: E. T. J.
  full_name: Nibbering, E. T. J.
  last_name: Nibbering
citation:
  ama: Codescu M-A, Kunze T, Weiß M, et al. Ultrafast Proton Transfer Pathways Mediated
    by Amphoteric Imidazole. <i>J Phys Chem Lett</i>. 2023;14:4775-4785. doi:<a href="https://doi.org/10.1021/acs.jpclett.3c00595">10.1021/acs.jpclett.3c00595</a>
  apa: Codescu, M.-A., Kunze, T., Weiß, M., Brehm, M., Kornilov, O., Sebastiani, D.,
    &#38; Nibbering, E. T. J. (2023). Ultrafast Proton Transfer Pathways Mediated
    by Amphoteric Imidazole. <i>J. Phys. Chem. Lett.</i>, <i>14</i>, 4775–4785. <a
    href="https://doi.org/10.1021/acs.jpclett.3c00595">https://doi.org/10.1021/acs.jpclett.3c00595</a>
  bibtex: '@article{Codescu_Kunze_Weiß_Brehm_Kornilov_Sebastiani_Nibbering_2023, title={Ultrafast
    Proton Transfer Pathways Mediated by Amphoteric Imidazole}, volume={14}, DOI={<a
    href="https://doi.org/10.1021/acs.jpclett.3c00595">10.1021/acs.jpclett.3c00595</a>},
    journal={J. Phys. Chem. Lett.}, author={Codescu, M.-A. and Kunze, T. and Weiß,
    M. and Brehm, Martin and Kornilov, O. and Sebastiani, D. and Nibbering, E. T.
    J.}, year={2023}, pages={4775–4785} }'
  chicago: 'Codescu, M.-A., T. Kunze, M. Weiß, Martin Brehm, O. Kornilov, D. Sebastiani,
    and E. T. J. Nibbering. “Ultrafast Proton Transfer Pathways Mediated by Amphoteric
    Imidazole.” <i>J. Phys. Chem. Lett.</i> 14 (2023): 4775–85. <a href="https://doi.org/10.1021/acs.jpclett.3c00595">https://doi.org/10.1021/acs.jpclett.3c00595</a>.'
  ieee: 'M.-A. Codescu <i>et al.</i>, “Ultrafast Proton Transfer Pathways Mediated
    by Amphoteric Imidazole,” <i>J. Phys. Chem. Lett.</i>, vol. 14, pp. 4775–4785,
    2023, doi: <a href="https://doi.org/10.1021/acs.jpclett.3c00595">10.1021/acs.jpclett.3c00595</a>.'
  mla: Codescu, M. A., et al. “Ultrafast Proton Transfer Pathways Mediated by Amphoteric
    Imidazole.” <i>J. Phys. Chem. Lett.</i>, vol. 14, 2023, pp. 4775–85, doi:<a href="https://doi.org/10.1021/acs.jpclett.3c00595">10.1021/acs.jpclett.3c00595</a>.
  short: M.-A. Codescu, T. Kunze, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J.
    Nibbering, J. Phys. Chem. Lett. 14 (2023) 4775–4785.
date_created: 2023-05-16T20:22:06Z
date_updated: 2023-05-16T20:49:18Z
department:
- _id: '803'
doi: 10.1021/acs.jpclett.3c00595
extern: '1'
intvolume: '        14'
language:
- iso: eng
page: 4775-4785
publication: J. Phys. Chem. Lett.
status: public
title: Ultrafast Proton Transfer Pathways Mediated by Amphoteric Imidazole
type: journal_article
user_id: '100167'
volume: 14
year: '2023'
...
---
_id: '45012'
author:
- first_name: E.
  full_name: Roos, E.
  last_name: Roos
- first_name: D.
  full_name: Sebastiani, D.
  last_name: Sebastiani
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
citation:
  ama: 'Roos E, Sebastiani D, Brehm M. A Force Field for Bio-Polymers in Ionic Liquids
    (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures. <i>Phys Chem Chem
    Phys</i>. 2023;25 (12):8755-8766. doi:<a href="https://doi.org/10.1039/D2CP05636D">10.1039/D2CP05636D</a>'
  apa: 'Roos, E., Sebastiani, D., &#38; Brehm, M. (2023). A Force Field for Bio-Polymers
    in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures.
    <i>Phys. Chem. Chem. Phys.</i>, <i>25 (12)</i>, 8755–8766. <a href="https://doi.org/10.1039/D2CP05636D">https://doi.org/10.1039/D2CP05636D</a>'
  bibtex: '@article{Roos_Sebastiani_Brehm_2023, title={A Force Field for Bio-Polymers
    in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures},
    volume={25 (12)}, DOI={<a href="https://doi.org/10.1039/D2CP05636D">10.1039/D2CP05636D</a>},
    journal={Phys. Chem. Chem. Phys.}, author={Roos, E. and Sebastiani, D. and Brehm,
    Martin}, year={2023}, pages={8755–8766} }'
  chicago: 'Roos, E., D. Sebastiani, and Martin Brehm. “A Force Field for Bio-Polymers
    in Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures.”
    <i>Phys. Chem. Chem. Phys.</i> 25 (12) (2023): 8755–66. <a href="https://doi.org/10.1039/D2CP05636D">https://doi.org/10.1039/D2CP05636D</a>.'
  ieee: 'E. Roos, D. Sebastiani, and M. Brehm, “A Force Field for Bio-Polymers in
    Ionic Liquids (BILFF) – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures,” <i>Phys.
    Chem. Chem. Phys.</i>, vol. 25 (12), pp. 8755–8766, 2023, doi: <a href="https://doi.org/10.1039/D2CP05636D">10.1039/D2CP05636D</a>.'
  mla: 'Roos, E., et al. “A Force Field for Bio-Polymers in Ionic Liquids (BILFF)
    – Part 2: Cellulose in [EMIm][OAc] / Water Mixtures.” <i>Phys. Chem. Chem. Phys.</i>,
    vol. 25 (12), 2023, pp. 8755–66, doi:<a href="https://doi.org/10.1039/D2CP05636D">10.1039/D2CP05636D</a>.'
  short: E. Roos, D. Sebastiani, M. Brehm, Phys. Chem. Chem. Phys. 25 (12) (2023)
    8755–8766.
date_created: 2023-05-16T20:22:06Z
date_updated: 2023-05-16T20:49:07Z
department:
- _id: '803'
doi: 10.1039/D2CP05636D
extern: '1'
language:
- iso: eng
page: 8755-8766
publication: Phys. Chem. Chem. Phys.
status: public
title: 'A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 2: Cellulose
  in [EMIm][OAc] / Water Mixtures'
type: journal_article
user_id: '100167'
volume: 25 (12)
year: '2023'
...
---
_id: '45011'
author:
- first_name: J.
  full_name: Radicke, J.
  last_name: Radicke
- first_name: E.
  full_name: Roos, E.
  last_name: Roos
- first_name: D.
  full_name: Sebastiani, D.
  last_name: Sebastiani
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: J.
  full_name: Kressler, J.
  last_name: Kressler
citation:
  ama: Radicke J, Roos E, Sebastiani D, Brehm M, Kressler J. Lactate-Based Ionic Liquids
    as Chiral Solvents for Cellulose. <i>J Polym Sci</i>. 2023;61 (5):372-384. doi:<a
    href="https://doi.org/10.1002/pol.20220687">10.1002/pol.20220687</a>
  apa: Radicke, J., Roos, E., Sebastiani, D., Brehm, M., &#38; Kressler, J. (2023).
    Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose. <i>J. Polym. Sci.</i>,
    <i>61 (5)</i>, 372–384. <a href="https://doi.org/10.1002/pol.20220687">https://doi.org/10.1002/pol.20220687</a>
  bibtex: '@article{Radicke_Roos_Sebastiani_Brehm_Kressler_2023, title={Lactate-Based
    Ionic Liquids as Chiral Solvents for Cellulose}, volume={61 (5)}, DOI={<a href="https://doi.org/10.1002/pol.20220687">10.1002/pol.20220687</a>},
    journal={J. Polym. Sci.}, author={Radicke, J. and Roos, E. and Sebastiani, D.
    and Brehm, Martin and Kressler, J.}, year={2023}, pages={372–384} }'
  chicago: 'Radicke, J., E. Roos, D. Sebastiani, Martin Brehm, and J. Kressler. “Lactate-Based
    Ionic Liquids as Chiral Solvents for Cellulose.” <i>J. Polym. Sci.</i> 61 (5)
    (2023): 372–84. <a href="https://doi.org/10.1002/pol.20220687">https://doi.org/10.1002/pol.20220687</a>.'
  ieee: 'J. Radicke, E. Roos, D. Sebastiani, M. Brehm, and J. Kressler, “Lactate-Based
    Ionic Liquids as Chiral Solvents for Cellulose,” <i>J. Polym. Sci.</i>, vol. 61
    (5), pp. 372–384, 2023, doi: <a href="https://doi.org/10.1002/pol.20220687">10.1002/pol.20220687</a>.'
  mla: Radicke, J., et al. “Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose.”
    <i>J. Polym. Sci.</i>, vol. 61 (5), 2023, pp. 372–84, doi:<a href="https://doi.org/10.1002/pol.20220687">10.1002/pol.20220687</a>.
  short: J. Radicke, E. Roos, D. Sebastiani, M. Brehm, J. Kressler, J. Polym. Sci.
    61 (5) (2023) 372–384.
date_created: 2023-05-16T20:22:06Z
date_updated: 2023-05-16T20:48:58Z
department:
- _id: '803'
doi: 10.1002/pol.20220687
extern: '1'
language:
- iso: eng
page: 372-384
publication: J. Polym. Sci.
status: public
title: Lactate-Based Ionic Liquids as Chiral Solvents for Cellulose
type: journal_article
user_id: '100167'
volume: 61 (5)
year: '2023'
...
---
_id: '45007'
author:
- first_name: Y.
  full_name: Yang, Y.
  last_name: Yang
- first_name: J.
  full_name: Cheramy, J.
  last_name: Cheramy
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: Y.
  full_name: Xu, Y.
  last_name: Xu
citation:
  ama: 'Yang Y, Cheramy J, Brehm M, Xu Y. 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. <i>ChemPhysChem</i>. 2022;23 (11):e202200161. doi:<a href="https://doi.org/10.1002/cphc.202200161">10.1002/cphc.202200161</a>'
  apa: 'Yang, Y., Cheramy, J., Brehm, M., &#38; Xu, Y. (2022). 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. <i>ChemPhysChem</i>, <i>23 (11)</i>,
    e202200161. <a href="https://doi.org/10.1002/cphc.202200161">https://doi.org/10.1002/cphc.202200161</a>'
  bibtex: '@article{Yang_Cheramy_Brehm_Xu_2022, 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}, volume={23 (11)}, DOI={<a href="https://doi.org/10.1002/cphc.202200161">10.1002/cphc.202200161</a>},
    journal={ChemPhysChem}, author={Yang, Y. and Cheramy, J. and Brehm, Martin and
    Xu, Y.}, year={2022}, pages={e202200161} }'
  chicago: 'Yang, Y., J. Cheramy, Martin Brehm, and Y. Xu. “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.” <i>ChemPhysChem</i> 23 (11) (2022):
    e202200161. <a href="https://doi.org/10.1002/cphc.202200161">https://doi.org/10.1002/cphc.202200161</a>.'
  ieee: 'Y. Yang, J. Cheramy, M. Brehm, and Y. Xu, “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,” <i>ChemPhysChem</i>, vol. 23 (11), p. e202200161, 2022,
    doi: <a href="https://doi.org/10.1002/cphc.202200161">10.1002/cphc.202200161</a>.'
  mla: 'Yang, Y., et al. “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.” <i>ChemPhysChem</i>, vol. 23 (11), 2022, p. e202200161, doi:<a href="https://doi.org/10.1002/cphc.202200161">10.1002/cphc.202200161</a>.'
  short: Y. Yang, J. Cheramy, M. Brehm, Y. Xu, ChemPhysChem 23 (11) (2022) e202200161.
date_created: 2023-05-16T20:22:05Z
date_updated: 2023-05-16T20:48:47Z
department:
- _id: '803'
doi: 10.1002/cphc.202200161
extern: '1'
language:
- iso: eng
page: e202200161
publication: ChemPhysChem
status: public
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'
type: journal_article
user_id: '100167'
volume: 23 (11)
year: '2022'
...
---
_id: '45010'
author:
- first_name: R.
  full_name: Chahal, R.
  last_name: Chahal
- first_name: S.
  full_name: Roy, S.
  last_name: Roy
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: S.
  full_name: Banerjee, S.
  last_name: Banerjee
- first_name: V.
  full_name: Bryantsev, V.
  last_name: Bryantsev
- first_name: S.
  full_name: Lam, S.
  last_name: Lam
citation:
  ama: Chahal R, Roy S, Brehm M, Banerjee S, Bryantsev V, Lam S. Transferable Deep
    Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4
    Molten Salt. <i>JACS Au</i>. 2022;2 (12):2693-2702. doi:<a href="https://doi.org/10.1021/jacsau.2c00526">10.1021/jacsau.2c00526</a>
  apa: Chahal, R., Roy, S., Brehm, M., Banerjee, S., Bryantsev, V., &#38; Lam, S.
    (2022). Transferable Deep Learning Potential Reveals Intermediate-Range Ordering
    Effects in LiF–NaF–ZrF4 Molten Salt. <i>JACS Au</i>, <i>2 (12)</i>, 2693–2702.
    <a href="https://doi.org/10.1021/jacsau.2c00526">https://doi.org/10.1021/jacsau.2c00526</a>
  bibtex: '@article{Chahal_Roy_Brehm_Banerjee_Bryantsev_Lam_2022, title={Transferable
    Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4
    Molten Salt}, volume={2 (12)}, DOI={<a href="https://doi.org/10.1021/jacsau.2c00526">10.1021/jacsau.2c00526</a>},
    journal={JACS Au}, author={Chahal, R. and Roy, S. and Brehm, Martin and Banerjee,
    S. and Bryantsev, V. and Lam, S.}, year={2022}, pages={2693–2702} }'
  chicago: 'Chahal, R., S. Roy, Martin Brehm, S. Banerjee, V. Bryantsev, and S. Lam.
    “Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects
    in LiF–NaF–ZrF4 Molten Salt.” <i>JACS Au</i> 2 (12) (2022): 2693–2702. <a href="https://doi.org/10.1021/jacsau.2c00526">https://doi.org/10.1021/jacsau.2c00526</a>.'
  ieee: 'R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, and S. Lam, “Transferable
    Deep Learning Potential Reveals Intermediate-Range Ordering Effects in LiF–NaF–ZrF4
    Molten Salt,” <i>JACS Au</i>, vol. 2 (12), pp. 2693–2702, 2022, doi: <a href="https://doi.org/10.1021/jacsau.2c00526">10.1021/jacsau.2c00526</a>.'
  mla: Chahal, R., et al. “Transferable Deep Learning Potential Reveals Intermediate-Range
    Ordering Effects in LiF–NaF–ZrF4 Molten Salt.” <i>JACS Au</i>, vol. 2 (12), 2022,
    pp. 2693–702, doi:<a href="https://doi.org/10.1021/jacsau.2c00526">10.1021/jacsau.2c00526</a>.
  short: R. Chahal, S. Roy, M. Brehm, S. Banerjee, V. Bryantsev, S. Lam, JACS Au 2
    (12) (2022) 2693–2702.
date_created: 2023-05-16T20:22:05Z
date_updated: 2023-05-16T20:48:09Z
department:
- _id: '803'
doi: 10.1021/jacsau.2c00526
extern: '1'
language:
- iso: eng
page: 2693-2702
publication: JACS Au
status: public
title: Transferable Deep Learning Potential Reveals Intermediate-Range Ordering Effects
  in LiF–NaF–ZrF4 Molten Salt
type: journal_article
user_id: '100167'
volume: 2 (12)
year: '2022'
...
---
_id: '45008'
author:
- first_name: S.
  full_name: Taherivardanjani, S.
  last_name: Taherivardanjani
- first_name: J.
  full_name: Blasius, J.
  last_name: Blasius
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: R.
  full_name: Dötzer, R.
  last_name: Dötzer
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
citation:
  ama: Taherivardanjani S, Blasius J, Brehm M, Dötzer R, Kirchner B. Conformer Weighting
    and Differently Sized Cluster Weighting for Nicotine and its Phosphorus Derivatives.
    <i>J Phys Chem A</i>. 2022;126 (40):7070-7083. doi:<a href="https://doi.org/10.1021/acs.jpca.2c03133">10.1021/acs.jpca.2c03133</a>
  apa: Taherivardanjani, S., Blasius, J., Brehm, M., Dötzer, R., &#38; Kirchner, B.
    (2022). Conformer Weighting and Differently Sized Cluster Weighting for Nicotine
    and its Phosphorus Derivatives. <i>J. Phys. Chem. A</i>, <i>126 (40)</i>, 7070–7083.
    <a href="https://doi.org/10.1021/acs.jpca.2c03133">https://doi.org/10.1021/acs.jpca.2c03133</a>
  bibtex: '@article{Taherivardanjani_Blasius_Brehm_Dötzer_Kirchner_2022, title={Conformer
    Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus
    Derivatives}, volume={126 (40)}, DOI={<a href="https://doi.org/10.1021/acs.jpca.2c03133">10.1021/acs.jpca.2c03133</a>},
    journal={J. Phys. Chem. A}, author={Taherivardanjani, S. and Blasius, J. and Brehm,
    Martin and Dötzer, R. and Kirchner, B.}, year={2022}, pages={7070–7083} }'
  chicago: 'Taherivardanjani, S., J. Blasius, Martin Brehm, R. Dötzer, and B. Kirchner.
    “Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and
    Its Phosphorus Derivatives.” <i>J. Phys. Chem. A</i> 126 (40) (2022): 7070–83.
    <a href="https://doi.org/10.1021/acs.jpca.2c03133">https://doi.org/10.1021/acs.jpca.2c03133</a>.'
  ieee: 'S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, and B. Kirchner, “Conformer
    Weighting and Differently Sized Cluster Weighting for Nicotine and its Phosphorus
    Derivatives,” <i>J. Phys. Chem. A</i>, vol. 126 (40), pp. 7070–7083, 2022, doi:
    <a href="https://doi.org/10.1021/acs.jpca.2c03133">10.1021/acs.jpca.2c03133</a>.'
  mla: Taherivardanjani, S., et al. “Conformer Weighting and Differently Sized Cluster
    Weighting for Nicotine and Its Phosphorus Derivatives.” <i>J. Phys. Chem. A</i>,
    vol. 126 (40), 2022, pp. 7070–83, doi:<a href="https://doi.org/10.1021/acs.jpca.2c03133">10.1021/acs.jpca.2c03133</a>.
  short: S. Taherivardanjani, J. Blasius, M. Brehm, R. Dötzer, B. Kirchner, J. Phys.
    Chem. A 126 (40) (2022) 7070–7083.
date_created: 2023-05-16T20:22:05Z
date_updated: 2023-05-16T20:48:36Z
department:
- _id: '803'
doi: 10.1021/acs.jpca.2c03133
extern: '1'
language:
- iso: eng
page: 7070-7083
publication: J. Phys. Chem. A
status: public
title: Conformer Weighting and Differently Sized Cluster Weighting for Nicotine and
  its Phosphorus Derivatives
type: journal_article
user_id: '100167'
volume: 126 (40)
year: '2022'
...
---
_id: '45009'
author:
- first_name: T.
  full_name: Frömbgen, T.
  last_name: Frömbgen
- first_name: J.
  full_name: Blasius, J.
  last_name: Blasius
- first_name: V.
  full_name: Alizadeh, V.
  last_name: Alizadeh
- first_name: A.
  full_name: Chaumont, A.
  last_name: Chaumont
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
citation:
  ama: 'Frömbgen T, Blasius J, Alizadeh V, Chaumont A, Brehm M, Kirchner B. Cluster
    Analysis in Liquids: A Novel Tool in TRAVIS. <i>J Chem Inf Model</i>. 2022;62
    (22):5634-5644. doi:<a href="https://doi.org/10.1021/acs.jcim.2c01244">10.1021/acs.jcim.2c01244</a>'
  apa: 'Frömbgen, T., Blasius, J., Alizadeh, V., Chaumont, A., Brehm, M., &#38; Kirchner,
    B. (2022). Cluster Analysis in Liquids: A Novel Tool in TRAVIS. <i>J. Chem. Inf.
    Model.</i>, <i>62 (22)</i>, 5634–5644. <a href="https://doi.org/10.1021/acs.jcim.2c01244">https://doi.org/10.1021/acs.jcim.2c01244</a>'
  bibtex: '@article{Frömbgen_Blasius_Alizadeh_Chaumont_Brehm_Kirchner_2022, title={Cluster
    Analysis in Liquids: A Novel Tool in TRAVIS}, volume={62 (22)}, DOI={<a href="https://doi.org/10.1021/acs.jcim.2c01244">10.1021/acs.jcim.2c01244</a>},
    journal={J. Chem. Inf. Model.}, author={Frömbgen, T. and Blasius, J. and Alizadeh,
    V. and Chaumont, A. and Brehm, Martin and Kirchner, B.}, year={2022}, pages={5634–5644}
    }'
  chicago: 'Frömbgen, T., J. Blasius, V. Alizadeh, A. Chaumont, Martin Brehm, and
    B. Kirchner. “Cluster Analysis in Liquids: A Novel Tool in TRAVIS.” <i>J. Chem.
    Inf. Model.</i> 62 (22) (2022): 5634–44. <a href="https://doi.org/10.1021/acs.jcim.2c01244">https://doi.org/10.1021/acs.jcim.2c01244</a>.'
  ieee: 'T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, and B. Kirchner,
    “Cluster Analysis in Liquids: A Novel Tool in TRAVIS,” <i>J. Chem. Inf. Model.</i>,
    vol. 62 (22), pp. 5634–5644, 2022, doi: <a href="https://doi.org/10.1021/acs.jcim.2c01244">10.1021/acs.jcim.2c01244</a>.'
  mla: 'Frömbgen, T., et al. “Cluster Analysis in Liquids: A Novel Tool in TRAVIS.”
    <i>J. Chem. Inf. Model.</i>, vol. 62 (22), 2022, pp. 5634–44, doi:<a href="https://doi.org/10.1021/acs.jcim.2c01244">10.1021/acs.jcim.2c01244</a>.'
  short: T. Frömbgen, J. Blasius, V. Alizadeh, A. Chaumont, M. Brehm, B. Kirchner,
    J. Chem. Inf. Model. 62 (22) (2022) 5634–5644.
date_created: 2023-05-16T20:22:05Z
date_updated: 2023-05-16T20:48:22Z
department:
- _id: '803'
doi: 10.1021/acs.jcim.2c01244
extern: '1'
language:
- iso: eng
page: 5634-5644
publication: J. Chem. Inf. Model.
status: public
title: 'Cluster Analysis in Liquids: A Novel Tool in TRAVIS'
type: journal_article
user_id: '100167'
volume: 62 (22)
year: '2022'
...
---
_id: '45001'
author:
- first_name: E.
  full_name: Roos, E.
  last_name: Roos
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
citation:
  ama: 'Roos E, Brehm M. A Force Field for Bio-Polymers in Ionic Liquids (BILFF) –
    Part 1: [EMIm][OAc] / Water Mixtures. <i>Phys Chem Chem Phys</i>. 2021;23:1242-1253.
    doi:<a href="https://doi.org/10.1039/D0CP04537C">10.1039/D0CP04537C</a>'
  apa: 'Roos, E., &#38; Brehm, M. (2021). A Force Field for Bio-Polymers in Ionic
    Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures. <i>Phys. Chem. Chem. Phys.</i>,
    <i>23</i>, 1242–1253. <a href="https://doi.org/10.1039/D0CP04537C">https://doi.org/10.1039/D0CP04537C</a>'
  bibtex: '@article{Roos_Brehm_2021, title={A Force Field for Bio-Polymers in Ionic
    Liquids (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures}, volume={23}, DOI={<a
    href="https://doi.org/10.1039/D0CP04537C">10.1039/D0CP04537C</a>}, journal={Phys.
    Chem. Chem. Phys.}, author={Roos, E. and Brehm, Martin}, year={2021}, pages={1242–1253}
    }'
  chicago: 'Roos, E., and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids
    (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures.” <i>Phys. Chem. Chem. Phys.</i>
    23 (2021): 1242–53. <a href="https://doi.org/10.1039/D0CP04537C">https://doi.org/10.1039/D0CP04537C</a>.'
  ieee: 'E. Roos and M. Brehm, “A Force Field for Bio-Polymers in Ionic Liquids (BILFF)
    – Part 1: [EMIm][OAc] / Water Mixtures,” <i>Phys. Chem. Chem. Phys.</i>, vol.
    23, pp. 1242–1253, 2021, doi: <a href="https://doi.org/10.1039/D0CP04537C">10.1039/D0CP04537C</a>.'
  mla: 'Roos, E., and Martin Brehm. “A Force Field for Bio-Polymers in Ionic Liquids
    (BILFF) – Part 1: [EMIm][OAc] / Water Mixtures.” <i>Phys. Chem. Chem. Phys.</i>,
    vol. 23, 2021, pp. 1242–53, doi:<a href="https://doi.org/10.1039/D0CP04537C">10.1039/D0CP04537C</a>.'
  short: E. Roos, M. Brehm, Phys. Chem. Chem. Phys. 23 (2021) 1242–1253.
date_created: 2023-05-16T20:22:04Z
date_updated: 2023-05-16T20:46:48Z
department:
- _id: '803'
doi: 10.1039/D0CP04537C
extern: '1'
intvolume: '        23'
language:
- iso: eng
page: 1242-1253
publication: Phys. Chem. Chem. Phys.
status: public
title: 'A Force Field for Bio-Polymers in Ionic Liquids (BILFF) – Part 1: [EMIm][OAc]
  / Water Mixtures'
type: journal_article
user_id: '100167'
volume: 23
year: '2021'
...
---
_id: '45004'
author:
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: M.
  full_name: Thomas, M.
  last_name: Thomas
citation:
  ama: Brehm M, Thomas M. Optimized Atomic Partial Charges and Radii Defined by Radical
    Voronoi Tessellation of Bulk Phase Simulations. <i>Molecules</i>. 2021;26 (7):1875.
    doi:<a href="https://doi.org/10.3390/molecules26071875">10.3390/molecules26071875</a>
  apa: Brehm, M., &#38; Thomas, M. (2021). Optimized Atomic Partial Charges and Radii
    Defined by Radical Voronoi Tessellation of Bulk Phase Simulations. <i>Molecules</i>,
    <i>26 (7)</i>, 1875. <a href="https://doi.org/10.3390/molecules26071875">https://doi.org/10.3390/molecules26071875</a>
  bibtex: '@article{Brehm_Thomas_2021, title={Optimized Atomic Partial Charges and
    Radii Defined by Radical Voronoi Tessellation of Bulk Phase Simulations}, volume={26
    (7)}, DOI={<a href="https://doi.org/10.3390/molecules26071875">10.3390/molecules26071875</a>},
    journal={Molecules}, author={Brehm, Martin and Thomas, M.}, year={2021}, pages={1875}
    }'
  chicago: 'Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii
    Defined by Radical Voronoi Tessellation of Bulk Phase Simulations.” <i>Molecules</i>
    26 (7) (2021): 1875. <a href="https://doi.org/10.3390/molecules26071875">https://doi.org/10.3390/molecules26071875</a>.'
  ieee: 'M. Brehm and M. Thomas, “Optimized Atomic Partial Charges and Radii Defined
    by Radical Voronoi Tessellation of Bulk Phase Simulations,” <i>Molecules</i>,
    vol. 26 (7), p. 1875, 2021, doi: <a href="https://doi.org/10.3390/molecules26071875">10.3390/molecules26071875</a>.'
  mla: Brehm, Martin, and M. Thomas. “Optimized Atomic Partial Charges and Radii Defined
    by Radical Voronoi Tessellation of Bulk Phase Simulations.” <i>Molecules</i>,
    vol. 26 (7), 2021, p. 1875, doi:<a href="https://doi.org/10.3390/molecules26071875">10.3390/molecules26071875</a>.
  short: M. Brehm, M. Thomas, Molecules 26 (7) (2021) 1875.
date_created: 2023-05-16T20:22:04Z
date_updated: 2023-05-16T20:46:37Z
department:
- _id: '803'
doi: 10.3390/molecules26071875
extern: '1'
language:
- iso: eng
page: '1875'
publication: Molecules
status: public
title: Optimized Atomic Partial Charges and Radii Defined by Radical Voronoi Tessellation
  of Bulk Phase Simulations
type: journal_article
user_id: '100167'
volume: 26 (7)
year: '2021'
...
---
_id: '45005'
author:
- first_name: S.
  full_name: Roy, S.
  last_name: Roy
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: S.
  full_name: Sharma, S.
  last_name: Sharma
- first_name: F.
  full_name: Wu, F.
  last_name: Wu
- first_name: D.
  full_name: Maltsev, D.
  last_name: Maltsev
- first_name: P.
  full_name: Halstenberg, P.
  last_name: Halstenberg
- first_name: L.
  full_name: Gallington, L.
  last_name: Gallington
- first_name: S.
  full_name: Mahurin, S.
  last_name: Mahurin
- first_name: S.
  full_name: Dai, S.
  last_name: Dai
- first_name: A.
  full_name: Ivanov, A.
  last_name: Ivanov
- first_name: C.
  full_name: Margulis, C.
  last_name: Margulis
- first_name: V.
  full_name: Bryantsev, V.
  last_name: Bryantsev
citation:
  ama: Roy S, Brehm M, Sharma S, et al. Unraveling Local Structure of Molten Salts
    via X-Ray Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics. <i>J
    Phys Chem B</i>. 2021;125 (22):5971-5982. doi:<a href="https://doi.org/10.1021/acs.jpcb.1c03786">10.1021/acs.jpcb.1c03786</a>
  apa: Roy, S., Brehm, M., Sharma, S., Wu, F., Maltsev, D., Halstenberg, P., Gallington,
    L., Mahurin, S., Dai, S., Ivanov, A., Margulis, C., &#38; Bryantsev, V. (2021).
    Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy,
    and ab initio Molecular Dynamics. <i>J. Phys. Chem. B</i>, <i>125 (22)</i>, 5971–5982.
    <a href="https://doi.org/10.1021/acs.jpcb.1c03786">https://doi.org/10.1021/acs.jpcb.1c03786</a>
  bibtex: '@article{Roy_Brehm_Sharma_Wu_Maltsev_Halstenberg_Gallington_Mahurin_Dai_Ivanov_et
    al._2021, title={Unraveling Local Structure of Molten Salts via X-Ray Scattering,
    Raman Spectroscopy, and ab initio Molecular Dynamics}, volume={125 (22)}, DOI={<a
    href="https://doi.org/10.1021/acs.jpcb.1c03786">10.1021/acs.jpcb.1c03786</a>},
    journal={J. Phys. Chem. B}, 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 et al.}, year={2021}, pages={5971–5982} }'
  chicago: 'Roy, S., Martin Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L.
    Gallington, et al. “Unraveling Local Structure of Molten Salts via X-Ray Scattering,
    Raman Spectroscopy, and Ab Initio Molecular Dynamics.” <i>J. Phys. Chem. B</i>
    125 (22) (2021): 5971–82. <a href="https://doi.org/10.1021/acs.jpcb.1c03786">https://doi.org/10.1021/acs.jpcb.1c03786</a>.'
  ieee: 'S. Roy <i>et al.</i>, “Unraveling Local Structure of Molten Salts via X-Ray
    Scattering, Raman Spectroscopy, and ab initio Molecular Dynamics,” <i>J. Phys.
    Chem. B</i>, vol. 125 (22), pp. 5971–5982, 2021, doi: <a href="https://doi.org/10.1021/acs.jpcb.1c03786">10.1021/acs.jpcb.1c03786</a>.'
  mla: Roy, S., et al. “Unraveling Local Structure of Molten Salts via X-Ray Scattering,
    Raman Spectroscopy, and Ab Initio Molecular Dynamics.” <i>J. Phys. Chem. B</i>,
    vol. 125 (22), 2021, pp. 5971–82, doi:<a href="https://doi.org/10.1021/acs.jpcb.1c03786">10.1021/acs.jpcb.1c03786</a>.
  short: S. Roy, M. Brehm, S. Sharma, F. Wu, D. Maltsev, P. Halstenberg, L. Gallington,
    S. Mahurin, S. Dai, A. Ivanov, C. Margulis, V. Bryantsev, J. Phys. Chem. B 125
    (22) (2021) 5971–5982.
date_created: 2023-05-16T20:22:05Z
date_updated: 2023-05-16T20:47:57Z
department:
- _id: '803'
doi: 10.1021/acs.jpcb.1c03786
extern: '1'
language:
- iso: eng
page: 5971-5982
publication: J. Phys. Chem. B
status: public
title: Unraveling Local Structure of Molten Salts via X-Ray Scattering, Raman Spectroscopy,
  and ab initio Molecular Dynamics
type: journal_article
user_id: '100167'
volume: 125 (22)
year: '2021'
...
---
_id: '45006'
author:
- first_name: A.
  full_name: Triolo, A.
  last_name: Triolo
- first_name: M. E. Di
  full_name: Pietro, M. E. Di
  last_name: Pietro
- first_name: A.
  full_name: Mele, A.
  last_name: Mele
- first_name: F. Lo
  full_name: Celso, F. Lo
  last_name: Celso
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: V. Di
  full_name: Lisio, V. Di
  last_name: Lisio
- first_name: A.
  full_name: Martinelli, A.
  last_name: Martinelli
- first_name: P.
  full_name: Chater, P.
  last_name: Chater
- first_name: O.
  full_name: Russina, O.
  last_name: Russina
citation:
  ama: Triolo A, Pietro MED, Mele A, et al. Liquid Structure and Dynamics in the Choline
    Acetate:Urea 1:2 Deep Eutectic Solvent. <i>J Chem Phys</i>. 2021;154:244501. doi:<a
    href="https://doi.org/10.1063/5.0054048">10.1063/5.0054048</a>
  apa: Triolo, A., Pietro, M. E. D., Mele, A., Celso, F. L., Brehm, M., Lisio, V.
    D., Martinelli, A., Chater, P., &#38; Russina, O. (2021). Liquid Structure and
    Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent. <i>J. Chem. Phys.</i>,
    <i>154</i>, 244501. <a href="https://doi.org/10.1063/5.0054048">https://doi.org/10.1063/5.0054048</a>
  bibtex: '@article{Triolo_Pietro_Mele_Celso_Brehm_Lisio_Martinelli_Chater_Russina_2021,
    title={Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic
    Solvent}, volume={154}, DOI={<a href="https://doi.org/10.1063/5.0054048">10.1063/5.0054048</a>},
    journal={J. Chem. Phys.}, 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.}, year={2021}, pages={244501} }'
  chicago: 'Triolo, A., M. E. Di Pietro, A. Mele, F. Lo Celso, Martin Brehm, V. Di
    Lisio, A. Martinelli, P. Chater, and O. Russina. “Liquid Structure and Dynamics
    in the Choline Acetate:Urea 1:2 Deep Eutectic Solvent.” <i>J. Chem. Phys.</i>
    154 (2021): 244501. <a href="https://doi.org/10.1063/5.0054048">https://doi.org/10.1063/5.0054048</a>.'
  ieee: 'A. Triolo <i>et al.</i>, “Liquid Structure and Dynamics in the Choline Acetate:Urea
    1:2 Deep Eutectic Solvent,” <i>J. Chem. Phys.</i>, vol. 154, p. 244501, 2021,
    doi: <a href="https://doi.org/10.1063/5.0054048">10.1063/5.0054048</a>.'
  mla: Triolo, A., et al. “Liquid Structure and Dynamics in the Choline Acetate:Urea
    1:2 Deep Eutectic Solvent.” <i>J. Chem. Phys.</i>, vol. 154, 2021, p. 244501,
    doi:<a href="https://doi.org/10.1063/5.0054048">10.1063/5.0054048</a>.
  short: A. Triolo, M.E.D. Pietro, A. Mele, F.L. Celso, M. Brehm, V.D. Lisio, A. Martinelli,
    P. Chater, O. Russina, J. Chem. Phys. 154 (2021) 244501.
date_created: 2023-05-16T20:22:05Z
date_updated: 2023-05-16T20:47:42Z
department:
- _id: '803'
doi: 10.1063/5.0054048
extern: '1'
intvolume: '       154'
language:
- iso: eng
page: '244501'
publication: J. Chem. Phys.
status: public
title: Liquid Structure and Dynamics in the Choline Acetate:Urea 1:2 Deep Eutectic
  Solvent
type: journal_article
user_id: '100167'
volume: 154
year: '2021'
...
---
_id: '45003'
author:
- first_name: M.-A.
  full_name: Codescu, M.-A.
  last_name: Codescu
- first_name: M.
  full_name: Weiß, M.
  last_name: Weiß
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: O.
  full_name: Kornilov, O.
  last_name: Kornilov
- first_name: D.
  full_name: Sebastiani, D.
  last_name: Sebastiani
- first_name: E. T. J.
  full_name: Nibbering, E. T. J.
  last_name: Nibbering
citation:
  ama: Codescu M-A, Weiß M, Brehm M, Kornilov O, Sebastiani D, Nibbering ETJ. Switching
    Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between
    7-Hydroxyquinoline and Formate. <i>J Phys Chem A</i>. 2021;125 (9):1845-1859.
    doi:<a href="https://doi.org/10.1021/acs.jpca.0c10191">10.1021/acs.jpca.0c10191</a>
  apa: Codescu, M.-A., Weiß, M., Brehm, M., Kornilov, O., Sebastiani, D., &#38; Nibbering,
    E. T. J. (2021). Switching Between Proton Vacancy and Excess Proton Transfer Pathways
    in the Reaction Between 7-Hydroxyquinoline and Formate. <i>J. Phys. Chem. A</i>,
    <i>125 (9)</i>, 1845–1859. <a href="https://doi.org/10.1021/acs.jpca.0c10191">https://doi.org/10.1021/acs.jpca.0c10191</a>
  bibtex: '@article{Codescu_Weiß_Brehm_Kornilov_Sebastiani_Nibbering_2021, title={Switching
    Between Proton Vacancy and Excess Proton Transfer Pathways in the Reaction Between
    7-Hydroxyquinoline and Formate}, volume={125 (9)}, DOI={<a href="https://doi.org/10.1021/acs.jpca.0c10191">10.1021/acs.jpca.0c10191</a>},
    journal={J. Phys. Chem. A}, author={Codescu, M.-A. and Weiß, M. and Brehm, Martin
    and Kornilov, O. and Sebastiani, D. and Nibbering, E. T. J.}, year={2021}, pages={1845–1859}
    }'
  chicago: 'Codescu, M.-A., M. Weiß, Martin 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.” <i>J. Phys.
    Chem. A</i> 125 (9) (2021): 1845–59. <a href="https://doi.org/10.1021/acs.jpca.0c10191">https://doi.org/10.1021/acs.jpca.0c10191</a>.'
  ieee: '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,” <i>J. Phys. Chem. A</i>,
    vol. 125 (9), pp. 1845–1859, 2021, doi: <a href="https://doi.org/10.1021/acs.jpca.0c10191">10.1021/acs.jpca.0c10191</a>.'
  mla: Codescu, M. A., et al. “Switching Between Proton Vacancy and Excess Proton
    Transfer Pathways in the Reaction Between 7-Hydroxyquinoline and Formate.” <i>J.
    Phys. Chem. A</i>, vol. 125 (9), 2021, pp. 1845–59, doi:<a href="https://doi.org/10.1021/acs.jpca.0c10191">10.1021/acs.jpca.0c10191</a>.
  short: M.-A. Codescu, M. Weiß, M. Brehm, O. Kornilov, D. Sebastiani, E.T.J. Nibbering,
    J. Phys. Chem. A 125 (9) (2021) 1845–1859.
date_created: 2023-05-16T20:22:04Z
date_updated: 2023-05-16T20:47:16Z
department:
- _id: '803'
doi: 10.1021/acs.jpca.0c10191
extern: '1'
language:
- iso: eng
page: 1845-1859
publication: J. Phys. Chem. A
status: public
title: Switching Between Proton Vacancy and Excess Proton Transfer Pathways in the
  Reaction Between 7-Hydroxyquinoline and Formate
type: journal_article
user_id: '100167'
volume: 125 (9)
year: '2021'
...
---
_id: '45000'
author:
- first_name: M.
  full_name: Mukherjee, M.
  last_name: Mukherjee
- first_name: D.
  full_name: Tripathi, D.
  last_name: Tripathi
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: C.
  full_name: Riplinger, C.
  last_name: Riplinger
- first_name: A. K.
  full_name: Dutta, A. K.
  last_name: Dutta
citation:
  ama: 'Mukherjee M, Tripathi D, Brehm M, Riplinger C, Dutta AK. Efficient EOM-CC-Based
    Protocol for the Calculation of Electron Affinity of Solvated Nucleobases: Uracil
    as a Case Study. <i>J Chem Theory Comput</i>. 2021;17 (1):105-116. doi:<a href="https://doi.org/10.1021/acs.jctc.0c00655">10.1021/acs.jctc.0c00655</a>'
  apa: 'Mukherjee, M., Tripathi, D., Brehm, M., Riplinger, C., &#38; Dutta, A. K.
    (2021). Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity
    of Solvated Nucleobases: Uracil as a Case Study. <i>J. Chem. Theory Comput.</i>,
    <i>17 (1)</i>, 105–116. <a href="https://doi.org/10.1021/acs.jctc.0c00655">https://doi.org/10.1021/acs.jctc.0c00655</a>'
  bibtex: '@article{Mukherjee_Tripathi_Brehm_Riplinger_Dutta_2021, title={Efficient
    EOM-CC-Based Protocol for the Calculation of Electron Affinity of Solvated Nucleobases:
    Uracil as a Case Study}, volume={17 (1)}, DOI={<a href="https://doi.org/10.1021/acs.jctc.0c00655">10.1021/acs.jctc.0c00655</a>},
    journal={J. Chem. Theory Comput.}, author={Mukherjee, M. and Tripathi, D. and
    Brehm, Martin and Riplinger, C. and Dutta, A. K.}, year={2021}, pages={105–116}
    }'
  chicago: 'Mukherjee, M., D. Tripathi, Martin 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.” <i>J. Chem. Theory Comput.</i> 17 (1) (2021):
    105–16. <a href="https://doi.org/10.1021/acs.jctc.0c00655">https://doi.org/10.1021/acs.jctc.0c00655</a>.'
  ieee: '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,” <i>J. Chem. Theory Comput.</i>, vol. 17 (1), pp. 105–116,
    2021, doi: <a href="https://doi.org/10.1021/acs.jctc.0c00655">10.1021/acs.jctc.0c00655</a>.'
  mla: 'Mukherjee, M., et al. “Efficient EOM-CC-Based Protocol for the Calculation
    of Electron Affinity of Solvated Nucleobases: Uracil as a Case Study.” <i>J. Chem.
    Theory Comput.</i>, vol. 17 (1), 2021, pp. 105–16, doi:<a href="https://doi.org/10.1021/acs.jctc.0c00655">10.1021/acs.jctc.0c00655</a>.'
  short: M. Mukherjee, D. Tripathi, M. Brehm, C. Riplinger, A.K. Dutta, J. Chem. Theory
    Comput. 17 (1) (2021) 105–116.
date_created: 2023-05-16T20:22:04Z
date_updated: 2023-05-16T20:47:30Z
department:
- _id: '803'
doi: 10.1021/acs.jctc.0c00655
extern: '1'
language:
- iso: eng
page: 105-116
publication: J. Chem. Theory Comput.
status: public
title: 'Efficient EOM-CC-Based Protocol for the Calculation of Electron Affinity of
  Solvated Nucleobases: Uracil as a Case Study'
type: journal_article
user_id: '100167'
volume: 17 (1)
year: '2021'
...
---
_id: '45002'
author:
- first_name: A.
  full_name: Triolo, A.
  last_name: Triolo
- first_name: F. Lo
  full_name: Celso, F. Lo
  last_name: Celso
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: V. Di
  full_name: Lisio, V. Di
  last_name: Lisio
- first_name: O.
  full_name: Russina, O.
  last_name: Russina
citation:
  ama: 'Triolo A, Celso FL, Brehm M, Lisio VD, Russina O. Liquid Structure of a Choline
    Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics Characterization.
    <i>J Mol Liq</i>. 2021;331:115750. doi:<a href="https://doi.org/10.1016/j.molliq.2021.115750">10.1016/j.molliq.2021.115750</a>'
  apa: 'Triolo, A., Celso, F. L., Brehm, M., Lisio, V. D., &#38; Russina, O. (2021).
    Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A
    Molecular Dynamics Characterization. <i>J. Mol. Liq.</i>, <i>331</i>, 115750.
    <a href="https://doi.org/10.1016/j.molliq.2021.115750">https://doi.org/10.1016/j.molliq.2021.115750</a>'
  bibtex: '@article{Triolo_Celso_Brehm_Lisio_Russina_2021, title={Liquid Structure
    of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular Dynamics
    Characterization}, volume={331}, DOI={<a href="https://doi.org/10.1016/j.molliq.2021.115750">10.1016/j.molliq.2021.115750</a>},
    journal={J. Mol. Liq.}, author={Triolo, A. and Celso, F. Lo and Brehm, Martin
    and Lisio, V. Di and Russina, O.}, year={2021}, pages={115750} }'
  chicago: 'Triolo, A., F. Lo Celso, Martin Brehm, V. Di Lisio, and O. Russina. “Liquid
    Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent: A Molecular
    Dynamics Characterization.” <i>J. Mol. Liq.</i> 331 (2021): 115750. <a href="https://doi.org/10.1016/j.molliq.2021.115750">https://doi.org/10.1016/j.molliq.2021.115750</a>.'
  ieee: '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,” <i>J. Mol. Liq.</i>, vol. 331, p. 115750, 2021, doi: <a href="https://doi.org/10.1016/j.molliq.2021.115750">10.1016/j.molliq.2021.115750</a>.'
  mla: 'Triolo, A., et al. “Liquid Structure of a Choline Chloride-Water Natural Deep
    Eutectic Solvent: A Molecular Dynamics Characterization.” <i>J. Mol. Liq.</i>,
    vol. 331, 2021, p. 115750, doi:<a href="https://doi.org/10.1016/j.molliq.2021.115750">10.1016/j.molliq.2021.115750</a>.'
  short: A. Triolo, F.L. Celso, M. Brehm, V.D. Lisio, O. Russina, J. Mol. Liq. 331
    (2021) 115750.
date_created: 2023-05-16T20:22:04Z
date_updated: 2023-05-16T20:47:02Z
department:
- _id: '803'
doi: 10.1016/j.molliq.2021.115750
extern: '1'
intvolume: '       331'
language:
- iso: eng
page: '115750'
publication: J. Mol. Liq.
status: public
title: 'Liquid Structure of a Choline Chloride-Water Natural Deep Eutectic Solvent:
  A Molecular Dynamics Characterization'
type: journal_article
user_id: '100167'
volume: 331
year: '2021'
...
---
_id: '44995'
author:
- first_name: C.
  full_name: Dreßler, C.
  last_name: Dreßler
- first_name: G.
  full_name: Kabbe, G.
  last_name: Kabbe
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: D.
  full_name: Sebastiani, D.
  last_name: Sebastiani
citation:
  ama: Dreßler C, Kabbe G, Brehm M, Sebastiani D. Exploring Non-Equilibrium Molecular
    Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond
    Scale. <i>J Chem Phys</i>. 2020;152 (16):164110. doi:<a href="https://doi.org/10.1063/5.0002167">10.1063/5.0002167</a>
  apa: Dreßler, C., Kabbe, G., Brehm, M., &#38; Sebastiani, D. (2020). Exploring Non-Equilibrium
    Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer
    and Microsecond Scale. <i>J. Chem. Phys.</i>, <i>152 (16)</i>, 164110. <a href="https://doi.org/10.1063/5.0002167">https://doi.org/10.1063/5.0002167</a>
  bibtex: '@article{Dreßler_Kabbe_Brehm_Sebastiani_2020, title={Exploring Non-Equilibrium
    Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer
    and Microsecond Scale}, volume={152 (16)}, DOI={<a href="https://doi.org/10.1063/5.0002167">10.1063/5.0002167</a>},
    journal={J. Chem. Phys.}, author={Dreßler, C. and Kabbe, G. and Brehm, Martin
    and Sebastiani, D.}, year={2020}, pages={164110} }'
  chicago: 'Dreßler, C., G. Kabbe, Martin Brehm, and D. Sebastiani. “Exploring Non-Equilibrium
    Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer
    and Microsecond Scale.” <i>J. Chem. Phys.</i> 152 (16) (2020): 164110. <a href="https://doi.org/10.1063/5.0002167">https://doi.org/10.1063/5.0002167</a>.'
  ieee: 'C. Dreßler, G. Kabbe, M. Brehm, and D. Sebastiani, “Exploring Non-Equilibrium
    Molecular Dynamics of Mobile Protons in the Solid Acid CsH2PO4 on the Micrometer
    and Microsecond Scale,” <i>J. Chem. Phys.</i>, vol. 152 (16), p. 164110, 2020,
    doi: <a href="https://doi.org/10.1063/5.0002167">10.1063/5.0002167</a>.'
  mla: Dreßler, C., et al. “Exploring Non-Equilibrium Molecular Dynamics of Mobile
    Protons in the Solid Acid CsH2PO4 on the Micrometer and Microsecond Scale.” <i>J.
    Chem. Phys.</i>, vol. 152 (16), 2020, p. 164110, doi:<a href="https://doi.org/10.1063/5.0002167">10.1063/5.0002167</a>.
  short: C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani, J. Chem. Phys. 152 (16) (2020)
    164110.
date_created: 2023-05-16T20:22:03Z
date_updated: 2023-05-16T20:45:56Z
department:
- _id: '803'
doi: 10.1063/5.0002167
extern: '1'
language:
- iso: eng
page: '164110'
publication: J. Chem. Phys.
status: public
title: Exploring Non-Equilibrium Molecular Dynamics of Mobile Protons in the Solid
  Acid CsH2PO4 on the Micrometer and Microsecond Scale
type: journal_article
user_id: '100167'
volume: 152 (16)
year: '2020'
...