---
_id: '34310'
article_number: '8318'
author:
- first_name: Hossam
  full_name: Elgabarty, Hossam
  id: '60250'
  last_name: Elgabarty
  orcid: 0000-0002-4945-1481
- first_name: Rustam Z.
  full_name: Khaliullin, Rustam Z.
  last_name: Khaliullin
- first_name: Thomas D.
  full_name: Kühne, Thomas D.
  id: '49079'
  last_name: Kühne
citation:
  ama: Elgabarty H, Khaliullin RZ, Kühne TD. Covalency of hydrogen bonds in liquid
    water can be probed by proton nuclear magnetic resonance experiments. <i>Nature
    Communications</i>. 2015;6(1). doi:<a href="https://doi.org/10.1038/ncomms9318">10.1038/ncomms9318</a>
  apa: Elgabarty, H., Khaliullin, R. Z., &#38; Kühne, T. D. (2015). Covalency of hydrogen
    bonds in liquid water can be probed by proton nuclear magnetic resonance experiments.
    <i>Nature Communications</i>, <i>6</i>(1), Article 8318. <a href="https://doi.org/10.1038/ncomms9318">https://doi.org/10.1038/ncomms9318</a>
  bibtex: '@article{Elgabarty_Khaliullin_Kühne_2015, title={Covalency of hydrogen
    bonds in liquid water can be probed by proton nuclear magnetic resonance experiments},
    volume={6}, DOI={<a href="https://doi.org/10.1038/ncomms9318">10.1038/ncomms9318</a>},
    number={18318}, journal={Nature Communications}, publisher={Springer Science and
    Business Media LLC}, author={Elgabarty, Hossam and Khaliullin, Rustam Z. and Kühne,
    Thomas D.}, year={2015} }'
  chicago: Elgabarty, Hossam, Rustam Z. Khaliullin, and Thomas D. Kühne. “Covalency
    of Hydrogen Bonds in Liquid Water Can Be Probed by Proton Nuclear Magnetic Resonance
    Experiments.” <i>Nature Communications</i> 6, no. 1 (2015). <a href="https://doi.org/10.1038/ncomms9318">https://doi.org/10.1038/ncomms9318</a>.
  ieee: 'H. Elgabarty, R. Z. Khaliullin, and T. D. Kühne, “Covalency of hydrogen bonds
    in liquid water can be probed by proton nuclear magnetic resonance experiments,”
    <i>Nature Communications</i>, vol. 6, no. 1, Art. no. 8318, 2015, doi: <a href="https://doi.org/10.1038/ncomms9318">10.1038/ncomms9318</a>.'
  mla: Elgabarty, Hossam, et al. “Covalency of Hydrogen Bonds in Liquid Water Can
    Be Probed by Proton Nuclear Magnetic Resonance Experiments.” <i>Nature Communications</i>,
    vol. 6, no. 1, 8318, Springer Science and Business Media LLC, 2015, doi:<a href="https://doi.org/10.1038/ncomms9318">10.1038/ncomms9318</a>.
  short: H. Elgabarty, R.Z. Khaliullin, T.D. Kühne, Nature Communications 6 (2015).
date_created: 2022-12-09T12:16:04Z
date_updated: 2023-06-26T07:56:31Z
department:
- _id: '304'
doi: 10.1038/ncomms9318
intvolume: '         6'
issue: '1'
keyword:
- General Physics and Astronomy
- General Biochemistry
- Genetics and Molecular Biology
- General Chemistry
language:
- iso: eng
publication: Nature Communications
publication_identifier:
  issn:
  - 2041-1723
publication_status: published
publisher: Springer Science and Business Media LLC
status: public
title: Covalency of hydrogen bonds in liquid water can be probed by proton nuclear
  magnetic resonance experiments
type: journal_article
user_id: '14931'
volume: 6
year: '2015'
...
---
_id: '44976'
author:
- first_name: A.
  full_name: Stark, A.
  last_name: Stark
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: M.
  full_name: Brüssel, M.
  last_name: Brüssel
- first_name: S. B. C.
  full_name: Lehmann, S. B. C.
  last_name: Lehmann
- first_name: A. S.
  full_name: Pensado, A. S.
  last_name: Pensado
- first_name: M.
  full_name: Schöppke, M.
  last_name: Schöppke
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
citation:
  ama: Stark A, Brehm M, Brüssel M, et al. A Theoretical and Experimental Chemist’s
    Joint View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures. <i>Top
    Curr Chem</i>. 2014;351:149-187. doi:<a href="https://doi.org/10.1007/128_2013_485">10.1007/128_2013_485</a>
  apa: Stark, A., Brehm, M., Brüssel, M., Lehmann, S. B. C., Pensado, A. S., Schöppke,
    M., &#38; Kirchner, B. (2014). A Theoretical and Experimental Chemist’s Joint
    View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures. <i>Top. Curr.
    Chem.</i>, <i>351</i>, 149–187. <a href="https://doi.org/10.1007/128_2013_485">https://doi.org/10.1007/128_2013_485</a>
  bibtex: '@article{Stark_Brehm_Brüssel_Lehmann_Pensado_Schöppke_Kirchner_2014, title={A
    Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in Ionic
    Liquids and Their Binary Mixtures}, volume={351}, DOI={<a href="https://doi.org/10.1007/128_2013_485">10.1007/128_2013_485</a>},
    journal={Top. Curr. Chem.}, author={Stark, A. and Brehm, Martin and Brüssel, M.
    and Lehmann, S. B. C. and Pensado, A. S. and Schöppke, M. and Kirchner, B.}, year={2014},
    pages={149–187} }'
  chicago: 'Stark, A., Martin Brehm, M. Brüssel, S. B. C. Lehmann, A. S. Pensado,
    M. Schöppke, and B. Kirchner. “A Theoretical and Experimental Chemist’s Joint
    View on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures.” <i>Top.
    Curr. Chem.</i> 351 (2014): 149–87. <a href="https://doi.org/10.1007/128_2013_485">https://doi.org/10.1007/128_2013_485</a>.'
  ieee: 'A. Stark <i>et al.</i>, “A Theoretical and Experimental Chemist’s Joint View
    on Hydrogen Bonding in Ionic Liquids and Their Binary Mixtures,” <i>Top. Curr.
    Chem.</i>, vol. 351, pp. 149–187, 2014, doi: <a href="https://doi.org/10.1007/128_2013_485">10.1007/128_2013_485</a>.'
  mla: Stark, A., et al. “A Theoretical and Experimental Chemist’s Joint View on Hydrogen
    Bonding in Ionic Liquids and Their Binary Mixtures.” <i>Top. Curr. Chem.</i>,
    vol. 351, 2014, pp. 149–87, doi:<a href="https://doi.org/10.1007/128_2013_485">10.1007/128_2013_485</a>.
  short: A. Stark, M. Brehm, M. Brüssel, S.B.C. Lehmann, A.S. Pensado, M. Schöppke,
    B. Kirchner, Top. Curr. Chem. 351 (2014) 149–187.
date_created: 2023-05-16T20:22:00Z
date_updated: 2023-05-16T20:40:20Z
department:
- _id: '803'
doi: 10.1007/128_2013_485
extern: '1'
intvolume: '       351'
language:
- iso: eng
page: 149-187
publication: Top. Curr. Chem.
status: public
title: A Theoretical and Experimental Chemist’s Joint View on Hydrogen Bonding in
  Ionic Liquids and Their Binary Mixtures
type: journal_article
user_id: '100167'
volume: 351
year: '2014'
...
---
_id: '44975'
author:
- first_name: M.
  full_name: Thomas, M.
  last_name: Thomas
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: O.
  full_name: Hollóczki, O.
  last_name: Hollóczki
- first_name: Z.
  full_name: Kelemen, Z.
  last_name: Kelemen
- first_name: L.
  full_name: Nyulászi, L.
  last_name: Nyulászi
- first_name: T.
  full_name: Pasinszki, T.
  last_name: Pasinszki
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
citation:
  ama: 'Thomas M, Brehm M, Hollóczki O, et al. Simulating the Vibrational Spectra
    of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures.
    <i>J Chem Phys</i>. 2014;141:024510. doi:<a href="https://doi.org/10.1063/1.4887082">10.1063/1.4887082</a>'
  apa: 'Thomas, M., Brehm, M., Hollóczki, O., Kelemen, Z., Nyulászi, L., Pasinszki,
    T., &#38; Kirchner, B. (2014). Simulating the Vibrational Spectra of Ionic Liquid
    Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures. <i>J. Chem. Phys.</i>,
    <i>141</i>, 024510. <a href="https://doi.org/10.1063/1.4887082">https://doi.org/10.1063/1.4887082</a>'
  bibtex: '@article{Thomas_Brehm_Hollóczki_Kelemen_Nyulászi_Pasinszki_Kirchner_2014,
    title={Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium
    Acetate and its Mixtures}, volume={141}, DOI={<a href="https://doi.org/10.1063/1.4887082">10.1063/1.4887082</a>},
    journal={J. Chem. Phys.}, author={Thomas, M. and Brehm, Martin and Hollóczki,
    O. and Kelemen, Z. and Nyulászi, L. and Pasinszki, T. and Kirchner, B.}, year={2014},
    pages={024510} }'
  chicago: 'Thomas, M., Martin Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki,
    and B. Kirchner. “Simulating the Vibrational Spectra of Ionic Liquid Systems:
    1-Ethyl-3-Methylimidazolium Acetate and Its Mixtures.” <i>J. Chem. Phys.</i> 141
    (2014): 024510. <a href="https://doi.org/10.1063/1.4887082">https://doi.org/10.1063/1.4887082</a>.'
  ieee: 'M. Thomas <i>et al.</i>, “Simulating the Vibrational Spectra of Ionic Liquid
    Systems: 1-Ethyl-3-Methylimidazolium Acetate and its Mixtures,” <i>J. Chem. Phys.</i>,
    vol. 141, p. 024510, 2014, doi: <a href="https://doi.org/10.1063/1.4887082">10.1063/1.4887082</a>.'
  mla: 'Thomas, M., et al. “Simulating the Vibrational Spectra of Ionic Liquid Systems:
    1-Ethyl-3-Methylimidazolium Acetate and Its Mixtures.” <i>J. Chem. Phys.</i>,
    vol. 141, 2014, p. 024510, doi:<a href="https://doi.org/10.1063/1.4887082">10.1063/1.4887082</a>.'
  short: M. Thomas, M. Brehm, O. Hollóczki, Z. Kelemen, L. Nyulászi, T. Pasinszki,
    B. Kirchner, J. Chem. Phys. 141 (2014) 024510.
date_created: 2023-05-16T20:22:00Z
date_updated: 2023-05-16T20:40:08Z
department:
- _id: '803'
doi: 10.1063/1.4887082
extern: '1'
intvolume: '       141'
language:
- iso: eng
page: '024510'
publication: J. Chem. Phys.
status: public
title: 'Simulating the Vibrational Spectra of Ionic Liquid Systems: 1-Ethyl-3-Methylimidazolium
  Acetate and its Mixtures'
type: journal_article
user_id: '100167'
volume: 141
year: '2014'
...
---
_id: '44974'
author:
- first_name: R.
  full_name: Giernoth, R.
  last_name: Giernoth
- first_name: A.
  full_name: Bröhl, A.
  last_name: Bröhl
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: Y.
  full_name: Lingscheid, Y.
  last_name: Lingscheid
citation:
  ama: Giernoth R, Bröhl A, Brehm M, Lingscheid Y. Interactions in Ionic Liquids probed
    by in situ NMR Spectroscopy. <i>J Mol Liq</i>. 2014;192:55-58. doi:<a href="https://doi.org/10.1016/j.molliq.2013.07.010">10.1016/j.molliq.2013.07.010</a>
  apa: Giernoth, R., Bröhl, A., Brehm, M., &#38; Lingscheid, Y. (2014). Interactions
    in Ionic Liquids probed by in situ NMR Spectroscopy. <i>J. Mol. Liq.</i>, <i>192</i>,
    55–58. <a href="https://doi.org/10.1016/j.molliq.2013.07.010">https://doi.org/10.1016/j.molliq.2013.07.010</a>
  bibtex: '@article{Giernoth_Bröhl_Brehm_Lingscheid_2014, title={Interactions in Ionic
    Liquids probed by in situ NMR Spectroscopy}, volume={192}, DOI={<a href="https://doi.org/10.1016/j.molliq.2013.07.010">10.1016/j.molliq.2013.07.010</a>},
    journal={J. Mol. Liq.}, author={Giernoth, R. and Bröhl, A. and Brehm, Martin and
    Lingscheid, Y.}, year={2014}, pages={55–58} }'
  chicago: 'Giernoth, R., A. Bröhl, Martin Brehm, and Y. Lingscheid. “Interactions
    in Ionic Liquids Probed by in Situ NMR Spectroscopy.” <i>J. Mol. Liq.</i> 192
    (2014): 55–58. <a href="https://doi.org/10.1016/j.molliq.2013.07.010">https://doi.org/10.1016/j.molliq.2013.07.010</a>.'
  ieee: 'R. Giernoth, A. Bröhl, M. Brehm, and Y. Lingscheid, “Interactions in Ionic
    Liquids probed by in situ NMR Spectroscopy,” <i>J. Mol. Liq.</i>, vol. 192, pp.
    55–58, 2014, doi: <a href="https://doi.org/10.1016/j.molliq.2013.07.010">10.1016/j.molliq.2013.07.010</a>.'
  mla: Giernoth, R., et al. “Interactions in Ionic Liquids Probed by in Situ NMR Spectroscopy.”
    <i>J. Mol. Liq.</i>, vol. 192, 2014, pp. 55–58, doi:<a href="https://doi.org/10.1016/j.molliq.2013.07.010">10.1016/j.molliq.2013.07.010</a>.
  short: R. Giernoth, A. Bröhl, M. Brehm, Y. Lingscheid, J. Mol. Liq. 192 (2014) 55–58.
date_created: 2023-05-16T20:22:00Z
date_updated: 2023-05-16T20:39:52Z
department:
- _id: '803'
doi: 10.1016/j.molliq.2013.07.010
extern: '1'
intvolume: '       192'
language:
- iso: eng
page: 55-58
publication: J. Mol. Liq.
status: public
title: Interactions in Ionic Liquids probed by in situ NMR Spectroscopy
type: journal_article
user_id: '100167'
volume: 192
year: '2014'
...
---
_id: '44973'
author:
- first_name: S.
  full_name: Zahn, S.
  last_name: Zahn
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: M.
  full_name: Brüssel, M.
  last_name: Brüssel
- first_name: O.
  full_name: Hollóczki, O.
  last_name: Hollóczki
- first_name: M.
  full_name: Kohagen, M.
  last_name: Kohagen
- first_name: S. B. C.
  full_name: Lehmann, S. B. C.
  last_name: Lehmann
- first_name: F.
  full_name: Malberg, F.
  last_name: Malberg
- first_name: A. S.
  full_name: Pensado, A. S.
  last_name: Pensado
- first_name: M.
  full_name: Schöppke, M.
  last_name: Schöppke
- first_name: H.
  full_name: Weber, H.
  last_name: Weber
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
citation:
  ama: Zahn S, Brehm M, Brüssel M, et al. Understanding Ionic Liquids from Theoretical
    Methods. <i>J Mol Liq</i>. 2014;192:71-76. doi:<a href="https://doi.org/10.1016/j.molliq.2013.08.015">10.1016/j.molliq.2013.08.015</a>
  apa: Zahn, S., Brehm, M., Brüssel, M., Hollóczki, O., Kohagen, M., Lehmann, S. B.
    C., Malberg, F., Pensado, A. S., Schöppke, M., Weber, H., &#38; Kirchner, B. (2014).
    Understanding Ionic Liquids from Theoretical Methods. <i>J. Mol. Liq.</i>, <i>192</i>,
    71–76. <a href="https://doi.org/10.1016/j.molliq.2013.08.015">https://doi.org/10.1016/j.molliq.2013.08.015</a>
  bibtex: '@article{Zahn_Brehm_Brüssel_Hollóczki_Kohagen_Lehmann_Malberg_Pensado_Schöppke_Weber_et
    al._2014, title={Understanding Ionic Liquids from Theoretical Methods}, volume={192},
    DOI={<a href="https://doi.org/10.1016/j.molliq.2013.08.015">10.1016/j.molliq.2013.08.015</a>},
    journal={J. Mol. Liq.}, author={Zahn, S. and Brehm, Martin and Brüssel, M. and
    Hollóczki, O. and Kohagen, M. and Lehmann, S. B. C. and Malberg, F. and Pensado,
    A. S. and Schöppke, M. and Weber, H. and et al.}, year={2014}, pages={71–76} }'
  chicago: 'Zahn, S., Martin Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S. B. C.
    Lehmann, F. Malberg, et al. “Understanding Ionic Liquids from Theoretical Methods.”
    <i>J. Mol. Liq.</i> 192 (2014): 71–76. <a href="https://doi.org/10.1016/j.molliq.2013.08.015">https://doi.org/10.1016/j.molliq.2013.08.015</a>.'
  ieee: 'S. Zahn <i>et al.</i>, “Understanding Ionic Liquids from Theoretical Methods,”
    <i>J. Mol. Liq.</i>, vol. 192, pp. 71–76, 2014, doi: <a href="https://doi.org/10.1016/j.molliq.2013.08.015">10.1016/j.molliq.2013.08.015</a>.'
  mla: Zahn, S., et al. “Understanding Ionic Liquids from Theoretical Methods.” <i>J.
    Mol. Liq.</i>, vol. 192, 2014, pp. 71–76, doi:<a href="https://doi.org/10.1016/j.molliq.2013.08.015">10.1016/j.molliq.2013.08.015</a>.
  short: S. Zahn, M. Brehm, M. Brüssel, O. Hollóczki, M. Kohagen, S.B.C. Lehmann,
    F. Malberg, A.S. Pensado, M. Schöppke, H. Weber, B. Kirchner, J. Mol. Liq. 192
    (2014) 71–76.
date_created: 2023-05-16T20:22:00Z
date_updated: 2023-05-16T20:40:45Z
department:
- _id: '803'
doi: 10.1016/j.molliq.2013.08.015
extern: '1'
intvolume: '       192'
language:
- iso: eng
page: 71-76
publication: J. Mol. Liq.
status: public
title: Understanding Ionic Liquids from Theoretical Methods
type: journal_article
user_id: '100167'
volume: 192
year: '2014'
...
---
_id: '44972'
author:
- first_name: M.
  full_name: Thomas, M.
  last_name: Thomas
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: O.
  full_name: Hollóczki, O.
  last_name: Hollóczki
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
citation:
  ama: Thomas M, Brehm M, Hollóczki O, Kirchner B. How Can a Carbene be Active in
    an Ionic Liquid? <i>Chem Eur J</i>. 2014;20 (6):1622-1629. doi:<a href="https://doi.org/10.1002/chem.201303329">10.1002/chem.201303329</a>
  apa: Thomas, M., Brehm, M., Hollóczki, O., &#38; Kirchner, B. (2014). How Can a
    Carbene be Active in an Ionic Liquid? <i>Chem. Eur. J</i>, <i>20 (6)</i>, 1622–1629.
    <a href="https://doi.org/10.1002/chem.201303329">https://doi.org/10.1002/chem.201303329</a>
  bibtex: '@article{Thomas_Brehm_Hollóczki_Kirchner_2014, title={How Can a Carbene
    be Active in an Ionic Liquid?}, volume={20 (6)}, DOI={<a href="https://doi.org/10.1002/chem.201303329">10.1002/chem.201303329</a>},
    journal={Chem. Eur. J}, author={Thomas, M. and Brehm, Martin and Hollóczki, O.
    and Kirchner, B.}, year={2014}, pages={1622–1629} }'
  chicago: 'Thomas, M., Martin Brehm, O. Hollóczki, and B. Kirchner. “How Can a Carbene
    Be Active in an Ionic Liquid?” <i>Chem. Eur. J</i> 20 (6) (2014): 1622–29. <a
    href="https://doi.org/10.1002/chem.201303329">https://doi.org/10.1002/chem.201303329</a>.'
  ieee: 'M. Thomas, M. Brehm, O. Hollóczki, and B. Kirchner, “How Can a Carbene be
    Active in an Ionic Liquid?,” <i>Chem. Eur. J</i>, vol. 20 (6), pp. 1622–1629,
    2014, doi: <a href="https://doi.org/10.1002/chem.201303329">10.1002/chem.201303329</a>.'
  mla: Thomas, M., et al. “How Can a Carbene Be Active in an Ionic Liquid?” <i>Chem.
    Eur. J</i>, vol. 20 (6), 2014, pp. 1622–29, doi:<a href="https://doi.org/10.1002/chem.201303329">10.1002/chem.201303329</a>.
  short: M. Thomas, M. Brehm, O. Hollóczki, B. Kirchner, Chem. Eur. J 20 (6) (2014)
    1622–1629.
date_created: 2023-05-16T20:22:00Z
date_updated: 2023-05-16T20:40:32Z
department:
- _id: '803'
doi: 10.1002/chem.201303329
extern: '1'
language:
- iso: eng
page: 1622-1629
publication: Chem. Eur. J
status: public
title: How Can a Carbene be Active in an Ionic Liquid?
type: journal_article
user_id: '100167'
volume: 20 (6)
year: '2014'
...
---
_id: '45767'
article_number: '053304'
author:
- first_name: Francesco
  full_name: Calcavecchia, Francesco
  last_name: Calcavecchia
- first_name: Francesco
  full_name: Pederiva, Francesco
  last_name: Pederiva
- first_name: Malvin H.
  full_name: Kalos, Malvin H.
  last_name: Kalos
- first_name: Thomas D.
  full_name: Kühne, Thomas D.
  id: '49079'
  last_name: Kühne
citation:
  ama: Calcavecchia F, Pederiva F, Kalos MH, Kühne TD. Sign problem of the fermionic
    shadow wave function. <i>Phys Rev E</i>. 2014;90.
  apa: Calcavecchia, F., Pederiva, F., Kalos, M. H., &#38; Kühne, T. D. (2014). Sign
    problem of the fermionic shadow wave function. <i>Phys. Rev. E</i>, <i>90</i>,
    Article 053304.
  bibtex: '@article{Calcavecchia_Pederiva_Kalos_Kühne_2014, title={Sign problem of
    the fermionic shadow wave function}, volume={90}, number={053304}, journal={Phys.
    Rev. E}, author={Calcavecchia, Francesco and Pederiva, Francesco and Kalos, Malvin
    H. and Kühne, Thomas D.}, year={2014} }'
  chicago: Calcavecchia, Francesco, Francesco Pederiva, Malvin H. Kalos, and Thomas
    D. Kühne. “Sign Problem of the Fermionic Shadow Wave Function.” <i>Phys. Rev.
    E</i> 90 (2014).
  ieee: F. Calcavecchia, F. Pederiva, M. H. Kalos, and T. D. Kühne, “Sign problem
    of the fermionic shadow wave function,” <i>Phys. Rev. E</i>, vol. 90, Art. no.
    053304, 2014.
  mla: Calcavecchia, Francesco, et al. “Sign Problem of the Fermionic Shadow Wave
    Function.” <i>Phys. Rev. E</i>, vol. 90, 053304, 2014.
  short: F. Calcavecchia, F. Pederiva, M.H. Kalos, T.D. Kühne, Phys. Rev. E 90 (2014).
date_created: 2023-06-26T08:16:46Z
date_updated: 2023-06-26T08:16:54Z
department:
- _id: '304'
intvolume: '        90'
language:
- iso: eng
publication: Phys. Rev. E
status: public
title: Sign problem of the fermionic shadow wave function
type: journal_article
user_id: '14931'
volume: 90
year: '2014'
...
---
_id: '45768'
article_number: '34109'
author:
- first_name: 'Dorothee '
  full_name: 'Richters, Dorothee '
  last_name: Richters
citation:
  ama: Richters D. Self-consistent field theory based molecular dynamics with linear
    system-size scaling. <i>J Chem Phys</i>. 2014;140.
  apa: Richters, D. (2014). Self-consistent field theory based molecular dynamics
    with linear system-size scaling. <i>J. Chem. Phys.</i>, <i>140</i>, Article 34109.
  bibtex: '@article{Richters_2014, title={Self-consistent field theory based molecular
    dynamics with linear system-size scaling}, volume={140}, number={34109}, journal={J.
    Chem. Phys.}, author={Richters, Dorothee }, year={2014} }'
  chicago: Richters, Dorothee . “Self-Consistent Field Theory Based Molecular Dynamics
    with Linear System-Size Scaling.” <i>J. Chem. Phys.</i> 140 (2014).
  ieee: D. Richters, “Self-consistent field theory based molecular dynamics with linear
    system-size scaling,” <i>J. Chem. Phys.</i>, vol. 140, Art. no. 34109, 2014.
  mla: Richters, Dorothee. “Self-Consistent Field Theory Based Molecular Dynamics
    with Linear System-Size Scaling.” <i>J. Chem. Phys.</i>, vol. 140, 34109, 2014.
  short: D. Richters, J. Chem. Phys. 140 (2014).
date_created: 2023-06-26T08:20:01Z
date_updated: 2023-06-26T08:20:45Z
department:
- _id: '304'
intvolume: '       140'
language:
- iso: eng
publication: J. Chem. Phys.
status: public
title: Self-consistent field theory based molecular dynamics with linear system-size
  scaling
type: journal_article
user_id: '14931'
volume: 140
year: '2014'
...
---
_id: '44969'
author:
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: H.
  full_name: Weber, H.
  last_name: Weber
- first_name: A. S.
  full_name: Pensado, A. S.
  last_name: Pensado
- first_name: A.
  full_name: Stark, A.
  last_name: Stark
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
citation:
  ama: Brehm M, Weber H, Pensado AS, Stark A, Kirchner B. 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. <i>Z Phys
    Chem</i>. 2013;227:177-203. doi:<a href="https://doi.org/10.1524/zpch.2012.0327">10.1524/zpch.2012.0327</a>
  apa: Brehm, M., Weber, H., Pensado, A. S., Stark, A., &#38; Kirchner, B. (2013).
    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. <i>Z. Phys. Chem.</i>, <i>227</i>, 177–203. <a href="https://doi.org/10.1524/zpch.2012.0327">https://doi.org/10.1524/zpch.2012.0327</a>
  bibtex: '@article{Brehm_Weber_Pensado_Stark_Kirchner_2013, title={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}, volume={227}, DOI={<a href="https://doi.org/10.1524/zpch.2012.0327">10.1524/zpch.2012.0327</a>},
    journal={Z. Phys. Chem.}, author={Brehm, Martin and Weber, H. and Pensado, A.
    S. and Stark, A. and Kirchner, B.}, year={2013}, pages={177–203} }'
  chicago: 'Brehm, Martin, H. Weber, A. S. Pensado, A. Stark, and B. Kirchner. “Liquid
    Structure and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive
    Ab Initio Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water
    Mixtures – Part 2.” <i>Z. Phys. Chem.</i> 227 (2013): 177–203. <a href="https://doi.org/10.1524/zpch.2012.0327">https://doi.org/10.1524/zpch.2012.0327</a>.'
  ieee: 'M. Brehm, H. Weber, A. S. Pensado, A. Stark, and B. Kirchner, “Liquid Structure
    and Cluster Formation in Ionic Liquid/Water Mixtures – An Extensive ab initio
    Molecular Dynamics Study on 1-Ethyl-3-Methylimidazolium Acetate/Water Mixtures
    – Part 2,” <i>Z. Phys. Chem.</i>, vol. 227, pp. 177–203, 2013, doi: <a href="https://doi.org/10.1524/zpch.2012.0327">10.1524/zpch.2012.0327</a>.'
  mla: 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.” <i>Z. Phys. Chem.</i>, vol. 227, 2013, pp. 177–203,
    doi:<a href="https://doi.org/10.1524/zpch.2012.0327">10.1524/zpch.2012.0327</a>.
  short: M. Brehm, H. Weber, A.S. Pensado, A. Stark, B. Kirchner, Z. Phys. Chem. 227
    (2013) 177–203.
date_created: 2023-05-16T20:21:59Z
date_updated: 2023-05-16T20:39:25Z
department:
- _id: '803'
doi: 10.1524/zpch.2012.0327
extern: '1'
intvolume: '       227'
language:
- iso: eng
page: 177-203
publication: Z. Phys. Chem.
status: public
title: 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
type: journal_article
user_id: '100167'
volume: 227
year: '2013'
...
---
_id: '44971'
author:
- first_name: F.
  full_name: Malberg, F.
  last_name: Malberg
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: O.
  full_name: Hollóczki, O.
  last_name: Hollóczki
- first_name: A. S.
  full_name: Pensado, A. S.
  last_name: Pensado
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
citation:
  ama: Malberg F, Brehm M, Hollóczki O, Pensado AS, Kirchner B. Understanding the
    Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium
    Ethylsulfate. <i>Phys Chem Chem Phys</i>. 2013;15:18424-18436. doi:<a href="https://doi.org/10.1039/C3CP52966E">10.1039/C3CP52966E</a>
  apa: Malberg, F., Brehm, M., Hollóczki, O., Pensado, A. S., &#38; Kirchner, B. (2013).
    Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium
    Ethylsulfate. <i>Phys. Chem. Chem. Phys.</i>, <i>15</i>, 18424–18436. <a href="https://doi.org/10.1039/C3CP52966E">https://doi.org/10.1039/C3CP52966E</a>
  bibtex: '@article{Malberg_Brehm_Hollóczki_Pensado_Kirchner_2013, title={Understanding
    the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium
    Ethylsulfate}, volume={15}, DOI={<a href="https://doi.org/10.1039/C3CP52966E">10.1039/C3CP52966E</a>},
    journal={Phys. Chem. Chem. Phys.}, author={Malberg, F. and Brehm, Martin and Hollóczki,
    O. and Pensado, A. S. and Kirchner, B.}, year={2013}, pages={18424–18436} }'
  chicago: 'Malberg, F., Martin Brehm, O. Hollóczki, A. S. Pensado, and B. Kirchner.
    “Understanding the Evaporation of Ionic Liquids Using the Example of 1-Ethyl-3-Methylimidazolium
    Ethylsulfate.” <i>Phys. Chem. Chem. Phys.</i> 15 (2013): 18424–36. <a href="https://doi.org/10.1039/C3CP52966E">https://doi.org/10.1039/C3CP52966E</a>.'
  ieee: 'F. Malberg, M. Brehm, O. Hollóczki, A. S. Pensado, and B. Kirchner, “Understanding
    the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium
    Ethylsulfate,” <i>Phys. Chem. Chem. Phys.</i>, vol. 15, pp. 18424–18436, 2013,
    doi: <a href="https://doi.org/10.1039/C3CP52966E">10.1039/C3CP52966E</a>.'
  mla: Malberg, F., et al. “Understanding the Evaporation of Ionic Liquids Using the
    Example of 1-Ethyl-3-Methylimidazolium Ethylsulfate.” <i>Phys. Chem. Chem. Phys.</i>,
    vol. 15, 2013, pp. 18424–36, doi:<a href="https://doi.org/10.1039/C3CP52966E">10.1039/C3CP52966E</a>.
  short: F. Malberg, M. Brehm, O. Hollóczki, A.S. Pensado, B. Kirchner, Phys. Chem.
    Chem. Phys. 15 (2013) 18424–18436.
date_created: 2023-05-16T20:22:00Z
date_updated: 2023-05-16T20:39:39Z
department:
- _id: '803'
doi: 10.1039/C3CP52966E
extern: '1'
intvolume: '        15'
language:
- iso: eng
page: 18424-18436
publication: Phys. Chem. Chem. Phys.
status: public
title: Understanding the Evaporation of Ionic Liquids using the Example of 1-Ethyl-3-Methylimidazolium
  Ethylsulfate
type: journal_article
user_id: '100167'
volume: 15
year: '2013'
...
---
_id: '44968'
author:
- first_name: O.
  full_name: Hollóczki, O.
  last_name: Hollóczki
- first_name: D. S.
  full_name: Firaha, D. S.
  last_name: Firaha
- first_name: J.
  full_name: Friedrich, J.
  last_name: Friedrich
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: R.
  full_name: Cybik, R.
  last_name: Cybik
- first_name: M.
  full_name: Wild, M.
  last_name: Wild
- first_name: A.
  full_name: Stark, A.
  last_name: Stark
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
citation:
  ama: 'Hollóczki O, Firaha DS, Friedrich J, et al. Carbene Formation in Ionic Liquids:
    Spontaneous, Induced, or Prohibited? <i>J Phys Chem B</i>. 2013;117 (19):5898-5907.
    doi:<a href="https://doi.org/10.1021/jp4004399">10.1021/jp4004399</a>'
  apa: 'Hollóczki, O., Firaha, D. S., Friedrich, J., Brehm, M., Cybik, R., Wild, M.,
    Stark, A., &#38; Kirchner, B. (2013). Carbene Formation in Ionic Liquids: Spontaneous,
    Induced, or Prohibited? <i>J. Phys. Chem. B</i>, <i>117 (19)</i>, 5898–5907. <a
    href="https://doi.org/10.1021/jp4004399">https://doi.org/10.1021/jp4004399</a>'
  bibtex: '@article{Hollóczki_Firaha_Friedrich_Brehm_Cybik_Wild_Stark_Kirchner_2013,
    title={Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?},
    volume={117 (19)}, DOI={<a href="https://doi.org/10.1021/jp4004399">10.1021/jp4004399</a>},
    journal={J. Phys. Chem. B}, author={Hollóczki, O. and Firaha, D. S. and Friedrich,
    J. and Brehm, Martin and Cybik, R. and Wild, M. and Stark, A. and Kirchner, B.},
    year={2013}, pages={5898–5907} }'
  chicago: 'Hollóczki, O., D. S. Firaha, J. Friedrich, Martin Brehm, R. Cybik, M.
    Wild, A. Stark, and B. Kirchner. “Carbene Formation in Ionic Liquids: Spontaneous,
    Induced, or Prohibited?” <i>J. Phys. Chem. B</i> 117 (19) (2013): 5898–5907. <a
    href="https://doi.org/10.1021/jp4004399">https://doi.org/10.1021/jp4004399</a>.'
  ieee: 'O. Hollóczki <i>et al.</i>, “Carbene Formation in Ionic Liquids: Spontaneous,
    Induced, or Prohibited?,” <i>J. Phys. Chem. B</i>, vol. 117 (19), pp. 5898–5907,
    2013, doi: <a href="https://doi.org/10.1021/jp4004399">10.1021/jp4004399</a>.'
  mla: 'Hollóczki, O., et al. “Carbene Formation in Ionic Liquids: Spontaneous, Induced,
    or Prohibited?” <i>J. Phys. Chem. B</i>, vol. 117 (19), 2013, pp. 5898–907, doi:<a
    href="https://doi.org/10.1021/jp4004399">10.1021/jp4004399</a>.'
  short: O. Hollóczki, D.S. Firaha, J. Friedrich, M. Brehm, R. Cybik, M. Wild, A.
    Stark, B. Kirchner, J. Phys. Chem. B 117 (19) (2013) 5898–5907.
date_created: 2023-05-16T20:21:59Z
date_updated: 2023-05-16T20:39:11Z
department:
- _id: '803'
doi: 10.1021/jp4004399
language:
- iso: eng
page: 5898-5907
publication: J. Phys. Chem. B
status: public
title: 'Carbene Formation in Ionic Liquids: Spontaneous, Induced, or Prohibited?'
type: journal_article
user_id: '100167'
volume: 117 (19)
year: '2013'
...
---
_id: '44970'
author:
- first_name: M.
  full_name: Thomas, M.
  last_name: Thomas
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: R.
  full_name: Fligg, R.
  last_name: Fligg
- first_name: P.
  full_name: Vöhringer, P.
  last_name: Vöhringer
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
citation:
  ama: Thomas M, Brehm M, Fligg R, Vöhringer P, Kirchner B. Computing Vibrational
    Spectra from ab initio Molecular Dynamics. <i>Phys Chem Chem Phys</i>. 2013;15:6608-6622.
    doi:<a href="https://doi.org/10.1039/C3CP44302G">10.1039/C3CP44302G</a>
  apa: Thomas, M., Brehm, M., Fligg, R., Vöhringer, P., &#38; Kirchner, B. (2013).
    Computing Vibrational Spectra from ab initio Molecular Dynamics. <i>Phys. Chem.
    Chem. Phys.</i>, <i>15</i>, 6608–6622. <a href="https://doi.org/10.1039/C3CP44302G">https://doi.org/10.1039/C3CP44302G</a>
  bibtex: '@article{Thomas_Brehm_Fligg_Vöhringer_Kirchner_2013, title={Computing Vibrational
    Spectra from ab initio Molecular Dynamics}, volume={15}, DOI={<a href="https://doi.org/10.1039/C3CP44302G">10.1039/C3CP44302G</a>},
    journal={Phys. Chem. Chem. Phys.}, author={Thomas, M. and Brehm, Martin and Fligg,
    R. and Vöhringer, P. and Kirchner, B.}, year={2013}, pages={6608–6622} }'
  chicago: 'Thomas, M., Martin Brehm, R. Fligg, P. Vöhringer, and B. Kirchner. “Computing
    Vibrational Spectra from Ab Initio Molecular Dynamics.” <i>Phys. Chem. Chem. Phys.</i>
    15 (2013): 6608–22. <a href="https://doi.org/10.1039/C3CP44302G">https://doi.org/10.1039/C3CP44302G</a>.'
  ieee: 'M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, and B. Kirchner, “Computing
    Vibrational Spectra from ab initio Molecular Dynamics,” <i>Phys. Chem. Chem. Phys.</i>,
    vol. 15, pp. 6608–6622, 2013, doi: <a href="https://doi.org/10.1039/C3CP44302G">10.1039/C3CP44302G</a>.'
  mla: Thomas, M., et al. “Computing Vibrational Spectra from Ab Initio Molecular
    Dynamics.” <i>Phys. Chem. Chem. Phys.</i>, vol. 15, 2013, pp. 6608–22, doi:<a
    href="https://doi.org/10.1039/C3CP44302G">10.1039/C3CP44302G</a>.
  short: M. Thomas, M. Brehm, R. Fligg, P. Vöhringer, B. Kirchner, Phys. Chem. Chem.
    Phys. 15 (2013) 6608–6622.
date_created: 2023-05-16T20:21:59Z
date_updated: 2023-05-16T20:38:58Z
department:
- _id: '803'
doi: 10.1039/C3CP44302G
extern: '1'
intvolume: '        15'
language:
- iso: eng
page: 6608-6622
publication: Phys. Chem. Chem. Phys.
status: public
title: Computing Vibrational Spectra from ab initio Molecular Dynamics
type: journal_article
user_id: '100167'
volume: 15
year: '2013'
...
---
_id: '45769'
article_number: '1450'
author:
- first_name: Thomas D.
  full_name: Kühne, Thomas D.
  id: '49079'
  last_name: Kühne
- first_name: Rustam Z.
  full_name: Khaliullin, Rustam Z.
  last_name: Khaliullin
citation:
  ama: Kühne TD, Khaliullin RZ. Electronic signature of the instantaneous asymmetry
    in the first coordination shell of liquid water. <i>Nature Commun</i>. 2013;4.
  apa: Kühne, T. D., &#38; Khaliullin, R. Z. (2013). Electronic signature of the instantaneous
    asymmetry in the first coordination shell of liquid water. <i>Nature Commun.</i>,
    <i>4</i>, Article 1450.
  bibtex: '@article{Kühne_Khaliullin_2013, title={Electronic signature of the instantaneous
    asymmetry in the first coordination shell of liquid water}, volume={4}, number={1450},
    journal={Nature Commun.}, author={Kühne, Thomas D. and Khaliullin, Rustam Z.},
    year={2013} }'
  chicago: Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the
    Instantaneous Asymmetry in the First Coordination Shell of Liquid Water.” <i>Nature
    Commun.</i> 4 (2013).
  ieee: T. D. Kühne and R. Z. Khaliullin, “Electronic signature of the instantaneous
    asymmetry in the first coordination shell of liquid water,” <i>Nature Commun.</i>,
    vol. 4, Art. no. 1450, 2013.
  mla: Kühne, Thomas D., and Rustam Z. Khaliullin. “Electronic Signature of the Instantaneous
    Asymmetry in the First Coordination Shell of Liquid Water.” <i>Nature Commun.</i>,
    vol. 4, 1450, 2013.
  short: T.D. Kühne, R.Z. Khaliullin, Nature Commun. 4 (2013).
date_created: 2023-06-26T08:23:49Z
date_updated: 2023-06-26T08:24:15Z
department:
- _id: '304'
intvolume: '         4'
language:
- iso: eng
publication: Nature Commun.
status: public
title: Electronic signature of the instantaneous asymmetry in the first coordination
  shell of liquid water
type: journal_article
user_id: '14931'
volume: 4
year: '2013'
...
---
_id: '44963'
author:
- first_name: A. S.
  full_name: Pensado, A. S.
  last_name: Pensado
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: J.
  full_name: Thar, J.
  last_name: Thar
- first_name: A. P.
  full_name: Seitsonen, A. P.
  last_name: Seitsonen
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
citation:
  ama: Pensado AS, Brehm M, Thar J, Seitsonen AP, Kirchner B. Effect of Dispersion
    on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium
    Thiocyanate. <i>ChemPhysChem</i>. 2012;13 (7):1845-1853. doi:<a href="https://doi.org/10.1002/cphc.201100917">10.1002/cphc.201100917</a>
  apa: Pensado, A. S., Brehm, M., Thar, J., Seitsonen, A. P., &#38; Kirchner, B. (2012).
    Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium
    Thiocyanate. <i>ChemPhysChem</i>, <i>13 (7)</i>, 1845–1853. <a href="https://doi.org/10.1002/cphc.201100917">https://doi.org/10.1002/cphc.201100917</a>
  bibtex: '@article{Pensado_Brehm_Thar_Seitsonen_Kirchner_2012, title={Effect of Dispersion
    on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium
    Thiocyanate}, volume={13 (7)}, DOI={<a href="https://doi.org/10.1002/cphc.201100917">10.1002/cphc.201100917</a>},
    journal={ChemPhysChem}, author={Pensado, A. S. and Brehm, Martin and Thar, J.
    and Seitsonen, A. P. and Kirchner, B.}, year={2012}, pages={1845–1853} }'
  chicago: 'Pensado, A. S., Martin Brehm, J. Thar, A. P. Seitsonen, and B. Kirchner.
    “Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium
    Thiocyanate.” <i>ChemPhysChem</i> 13 (7) (2012): 1845–53. <a href="https://doi.org/10.1002/cphc.201100917">https://doi.org/10.1002/cphc.201100917</a>.'
  ieee: 'A. S. Pensado, M. Brehm, J. Thar, A. P. Seitsonen, and B. Kirchner, “Effect
    of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium
    Thiocyanate,” <i>ChemPhysChem</i>, vol. 13 (7), pp. 1845–1853, 2012, doi: <a href="https://doi.org/10.1002/cphc.201100917">10.1002/cphc.201100917</a>.'
  mla: Pensado, A. S., et al. “Effect of Dispersion on the Structure and Dynamics
    of the Ionic Liquid 1-Ethyl-3-Methylimidazolium Thiocyanate.” <i>ChemPhysChem</i>,
    vol. 13 (7), 2012, pp. 1845–53, doi:<a href="https://doi.org/10.1002/cphc.201100917">10.1002/cphc.201100917</a>.
  short: A.S. Pensado, M. Brehm, J. Thar, A.P. Seitsonen, B. Kirchner, ChemPhysChem
    13 (7) (2012) 1845–1853.
date_created: 2023-05-16T20:21:58Z
date_updated: 2023-05-16T20:36:15Z
department:
- _id: '803'
doi: 10.1002/cphc.201100917
extern: '1'
language:
- iso: eng
page: 1845-1853
publication: ChemPhysChem
status: public
title: Effect of Dispersion on the Structure and Dynamics of the Ionic Liquid 1-Ethyl-3-Methylimidazolium
  Thiocyanate
type: journal_article
user_id: '100167'
volume: 13 (7)
year: '2012'
...
---
_id: '44965'
author:
- first_name: K.
  full_name: Wendler, K.
  last_name: Wendler
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: F.
  full_name: Malberg, F.
  last_name: Malberg
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
- first_name: L. Delle
  full_name: Site, L. Delle
  last_name: Site
citation:
  ama: Wendler K, Brehm M, Malberg F, Kirchner B, Site LD. Short Time Dynamics of
    Ionic Liquids in AIMD-Based Power Spectra. <i>J Chem Theory Comput</i>. 2012;8
    (5):1570-1579. doi:<a href="https://doi.org/10.1021/ct300152t">10.1021/ct300152t</a>
  apa: Wendler, K., Brehm, M., Malberg, F., Kirchner, B., &#38; Site, L. D. (2012).
    Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra. <i>J. Chem.
    Theory Comput.</i>, <i>8 (5)</i>, 1570–1579. <a href="https://doi.org/10.1021/ct300152t">https://doi.org/10.1021/ct300152t</a>
  bibtex: '@article{Wendler_Brehm_Malberg_Kirchner_Site_2012, title={Short Time Dynamics
    of Ionic Liquids in AIMD-Based Power Spectra}, volume={8 (5)}, DOI={<a href="https://doi.org/10.1021/ct300152t">10.1021/ct300152t</a>},
    journal={J. Chem. Theory Comput.}, author={Wendler, K. and Brehm, Martin and Malberg,
    F. and Kirchner, B. and Site, L. Delle}, year={2012}, pages={1570–1579} }'
  chicago: 'Wendler, K., Martin Brehm, F. Malberg, B. Kirchner, and L. Delle Site.
    “Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra.” <i>J. Chem.
    Theory Comput.</i> 8 (5) (2012): 1570–79. <a href="https://doi.org/10.1021/ct300152t">https://doi.org/10.1021/ct300152t</a>.'
  ieee: 'K. Wendler, M. Brehm, F. Malberg, B. Kirchner, and L. D. Site, “Short Time
    Dynamics of Ionic Liquids in AIMD-Based Power Spectra,” <i>J. Chem. Theory Comput.</i>,
    vol. 8 (5), pp. 1570–1579, 2012, doi: <a href="https://doi.org/10.1021/ct300152t">10.1021/ct300152t</a>.'
  mla: Wendler, K., et al. “Short Time Dynamics of Ionic Liquids in AIMD-Based Power
    Spectra.” <i>J. Chem. Theory Comput.</i>, vol. 8 (5), 2012, pp. 1570–79, doi:<a
    href="https://doi.org/10.1021/ct300152t">10.1021/ct300152t</a>.
  short: K. Wendler, M. Brehm, F. Malberg, B. Kirchner, L.D. Site, J. Chem. Theory
    Comput. 8 (5) (2012) 1570–1579.
date_created: 2023-05-16T20:21:59Z
date_updated: 2023-05-16T20:36:43Z
department:
- _id: '803'
doi: 10.1021/ct300152t
extern: '1'
language:
- iso: eng
page: 1570-1579
publication: J. Chem. Theory Comput.
status: public
title: Short Time Dynamics of Ionic Liquids in AIMD-Based Power Spectra
type: journal_article
user_id: '100167'
volume: 8 (5)
year: '2012'
...
---
_id: '44967'
author:
- first_name: M.
  full_name: Brüssel, M.
  last_name: Brüssel
- first_name: E.
  full_name: Perlt, E.
  last_name: Perlt
- first_name: M.
  full_name: von Domaros, M.
  last_name: von Domaros
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
citation:
  ama: Brüssel M, Perlt E, von Domaros M, Brehm M, Kirchner B. A One-Parameter Quantum
    Cluster Equilibrium Approach. <i>J Chem Phys</i>. 2012;137:164107. doi:<a href="https://doi.org/10.1063/1.4759154">10.1063/1.4759154</a>
  apa: Brüssel, M., Perlt, E., von Domaros, M., Brehm, M., &#38; Kirchner, B. (2012).
    A One-Parameter Quantum Cluster Equilibrium Approach. <i>J. Chem. Phys.</i>, <i>137</i>,
    164107. <a href="https://doi.org/10.1063/1.4759154">https://doi.org/10.1063/1.4759154</a>
  bibtex: '@article{Brüssel_Perlt_von Domaros_Brehm_Kirchner_2012, title={A One-Parameter
    Quantum Cluster Equilibrium Approach}, volume={137}, DOI={<a href="https://doi.org/10.1063/1.4759154">10.1063/1.4759154</a>},
    journal={J. Chem. Phys.}, author={Brüssel, M. and Perlt, E. and von Domaros, M.
    and Brehm, Martin and Kirchner, B.}, year={2012}, pages={164107} }'
  chicago: 'Brüssel, M., E. Perlt, M. von Domaros, Martin Brehm, and B. Kirchner.
    “A One-Parameter Quantum Cluster Equilibrium Approach.” <i>J. Chem. Phys.</i>
    137 (2012): 164107. <a href="https://doi.org/10.1063/1.4759154">https://doi.org/10.1063/1.4759154</a>.'
  ieee: 'M. Brüssel, E. Perlt, M. von Domaros, M. Brehm, and B. Kirchner, “A One-Parameter
    Quantum Cluster Equilibrium Approach,” <i>J. Chem. Phys.</i>, vol. 137, p. 164107,
    2012, doi: <a href="https://doi.org/10.1063/1.4759154">10.1063/1.4759154</a>.'
  mla: Brüssel, M., et al. “A One-Parameter Quantum Cluster Equilibrium Approach.”
    <i>J. Chem. Phys.</i>, vol. 137, 2012, p. 164107, doi:<a href="https://doi.org/10.1063/1.4759154">10.1063/1.4759154</a>.
  short: M. Brüssel, E. Perlt, M. von Domaros, M. Brehm, B. Kirchner, J. Chem. Phys.
    137 (2012) 164107.
date_created: 2023-05-16T20:21:59Z
date_updated: 2023-05-16T20:36:27Z
department:
- _id: '803'
doi: 10.1063/1.4759154
extern: '1'
intvolume: '       137'
language:
- iso: eng
page: '164107'
publication: J. Chem. Phys.
status: public
title: A One-Parameter Quantum Cluster Equilibrium Approach
type: journal_article
user_id: '100167'
volume: 137
year: '2012'
...
---
_id: '44964'
author:
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: H.
  full_name: Weber, H.
  last_name: Weber
- first_name: A. S.
  full_name: Pensado, A. S.
  last_name: Pensado
- first_name: A.
  full_name: Stark, A.
  last_name: Stark
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
citation:
  ama: 'Brehm M, Weber H, Pensado AS, Stark A, Kirchner B. Proton Transfer and Polarity
    Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen Bonds from ab
    initio Molecular Dynamics at the Example of 1-Ethyl-3-Methylimidazolium Acetate–Water
    Mixtures—Part 1. <i>Phys Chem Chem Phys</i>. 2012;14:5030-5044. doi:<a href="https://doi.org/10.1039/C2CP23983C">10.1039/C2CP23983C</a>'
  apa: 'Brehm, M., Weber, H., Pensado, A. S., Stark, A., &#38; Kirchner, B. (2012).
    Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective
    on Hydrogen Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-Methylimidazolium
    Acetate–Water Mixtures—Part 1. <i>Phys. Chem. Chem. Phys.</i>, <i>14</i>, 5030–5044.
    <a href="https://doi.org/10.1039/C2CP23983C">https://doi.org/10.1039/C2CP23983C</a>'
  bibtex: '@article{Brehm_Weber_Pensado_Stark_Kirchner_2012, title={Proton Transfer
    and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen
    Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-Methylimidazolium
    Acetate–Water Mixtures—Part 1}, volume={14}, DOI={<a href="https://doi.org/10.1039/C2CP23983C">10.1039/C2CP23983C</a>},
    journal={Phys. Chem. Chem. Phys.}, author={Brehm, Martin and Weber, H. and Pensado,
    A. S. and Stark, A. and Kirchner, B.}, year={2012}, pages={5030–5044} }'
  chicago: 'Brehm, Martin, H. Weber, A. S. Pensado, A. Stark, and B. Kirchner. “Proton
    Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on
    Hydrogen Bonds from Ab Initio Molecular Dynamics at the Example of 1-Ethyl-3-Methylimidazolium
    Acetate–Water Mixtures—Part 1.” <i>Phys. Chem. Chem. Phys.</i> 14 (2012): 5030–44.
    <a href="https://doi.org/10.1039/C2CP23983C">https://doi.org/10.1039/C2CP23983C</a>.'
  ieee: 'M. Brehm, H. Weber, A. S. Pensado, A. Stark, and B. Kirchner, “Proton Transfer
    and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective on Hydrogen
    Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-Methylimidazolium
    Acetate–Water Mixtures—Part 1,” <i>Phys. Chem. Chem. Phys.</i>, vol. 14, pp. 5030–5044,
    2012, doi: <a href="https://doi.org/10.1039/C2CP23983C">10.1039/C2CP23983C</a>.'
  mla: 'Brehm, Martin, et al. “Proton Transfer and Polarity Changes in Ionic Liquid–Water
    Mixtures: A Perspective on Hydrogen Bonds from Ab Initio Molecular Dynamics at
    the Example of 1-Ethyl-3-Methylimidazolium Acetate–Water Mixtures—Part 1.” <i>Phys.
    Chem. Chem. Phys.</i>, vol. 14, 2012, pp. 5030–44, doi:<a href="https://doi.org/10.1039/C2CP23983C">10.1039/C2CP23983C</a>.'
  short: M. Brehm, H. Weber, A.S. Pensado, A. Stark, B. Kirchner, Phys. Chem. Chem.
    Phys. 14 (2012) 5030–5044.
date_created: 2023-05-16T20:21:59Z
date_updated: 2023-05-16T20:37:17Z
department:
- _id: '803'
doi: 10.1039/C2CP23983C
extern: '1'
intvolume: '        14'
language:
- iso: eng
page: 5030-5044
publication: Phys. Chem. Chem. Phys.
status: public
title: 'Proton Transfer and Polarity Changes in Ionic Liquid–Water Mixtures: A Perspective
  on Hydrogen Bonds from ab initio Molecular Dynamics at the Example of 1-Ethyl-3-Methylimidazolium
  Acetate–Water Mixtures—Part 1'
type: journal_article
user_id: '100167'
volume: 14
year: '2012'
...
---
_id: '44966'
author:
- first_name: M.
  full_name: Brüssel, M.
  last_name: Brüssel
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: A. S.
  full_name: Pensado, A. S.
  last_name: Pensado
- first_name: F.
  full_name: Malberg, F.
  last_name: Malberg
- first_name: M.
  full_name: Ramzan, M.
  last_name: Ramzan
- first_name: A.
  full_name: Stark, A.
  last_name: Stark
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
citation:
  ama: Brüssel M, Brehm M, Pensado AS, et al. On the Ideality of Binary Mixtures of
    Ionic Liquids. <i>Phys Chem Chem Phys</i>. 2012;14:13204-13215. doi:<a href="https://doi.org/10.1039/C2CP41926B">10.1039/C2CP41926B</a>
  apa: Brüssel, M., Brehm, M., Pensado, A. S., Malberg, F., Ramzan, M., Stark, A.,
    &#38; Kirchner, B. (2012). On the Ideality of Binary Mixtures of Ionic Liquids.
    <i>Phys. Chem. Chem. Phys.</i>, <i>14</i>, 13204–13215. <a href="https://doi.org/10.1039/C2CP41926B">https://doi.org/10.1039/C2CP41926B</a>
  bibtex: '@article{Brüssel_Brehm_Pensado_Malberg_Ramzan_Stark_Kirchner_2012, title={On
    the Ideality of Binary Mixtures of Ionic Liquids}, volume={14}, DOI={<a href="https://doi.org/10.1039/C2CP41926B">10.1039/C2CP41926B</a>},
    journal={Phys. Chem. Chem. Phys.}, author={Brüssel, M. and Brehm, Martin and Pensado,
    A. S. and Malberg, F. and Ramzan, M. and Stark, A. and Kirchner, B.}, year={2012},
    pages={13204–13215} }'
  chicago: 'Brüssel, M., Martin Brehm, A. S. Pensado, F. Malberg, M. Ramzan, A. Stark,
    and B. Kirchner. “On the Ideality of Binary Mixtures of Ionic Liquids.” <i>Phys.
    Chem. Chem. Phys.</i> 14 (2012): 13204–15. <a href="https://doi.org/10.1039/C2CP41926B">https://doi.org/10.1039/C2CP41926B</a>.'
  ieee: 'M. Brüssel <i>et al.</i>, “On the Ideality of Binary Mixtures of Ionic Liquids,”
    <i>Phys. Chem. Chem. Phys.</i>, vol. 14, pp. 13204–13215, 2012, doi: <a href="https://doi.org/10.1039/C2CP41926B">10.1039/C2CP41926B</a>.'
  mla: Brüssel, M., et al. “On the Ideality of Binary Mixtures of Ionic Liquids.”
    <i>Phys. Chem. Chem. Phys.</i>, vol. 14, 2012, pp. 13204–15, doi:<a href="https://doi.org/10.1039/C2CP41926B">10.1039/C2CP41926B</a>.
  short: M. Brüssel, M. Brehm, A.S. Pensado, F. Malberg, M. Ramzan, A. Stark, B. Kirchner,
    Phys. Chem. Chem. Phys. 14 (2012) 13204–13215.
date_created: 2023-05-16T20:21:59Z
date_updated: 2023-05-16T20:36:59Z
department:
- _id: '803'
doi: 10.1039/C2CP41926B
extern: '1'
intvolume: '        14'
language:
- iso: eng
page: 13204-13215
publication: Phys. Chem. Chem. Phys.
status: public
title: On the Ideality of Binary Mixtures of Ionic Liquids
type: journal_article
user_id: '100167'
volume: 14
year: '2012'
...
---
_id: '44962'
author:
- first_name: M.
  full_name: Kohagen, M.
  last_name: Kohagen
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: Y.
  full_name: Lingscheid, Y.
  last_name: Lingscheid
- first_name: R.
  full_name: Giernoth, R.
  last_name: Giernoth
- first_name: J.
  full_name: Sangoro, J.
  last_name: Sangoro
- first_name: F.
  full_name: Kremer, F.
  last_name: Kremer
- first_name: S.
  full_name: Naumov, S.
  last_name: Naumov
- first_name: C.
  full_name: Iacob, C.
  last_name: Iacob
- first_name: J.
  full_name: Kärger, J.
  last_name: Kärger
- first_name: R.
  full_name: Valiullin, R.
  last_name: Valiullin
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
citation:
  ama: Kohagen M, Brehm M, Lingscheid Y, et al. How Hydrogen Bonds Influence the Mobility
    of Imidazolium-Based Ionic Liquids. A Combined Theoretical and Experimental Study
    of 1-n-Butyl-3-Methylimidazolium Bromide. <i>J Phys Chem B</i>. 2011;115 (51):15280-15288.
    doi:<a href="https://doi.org/10.1021/jp206974h">10.1021/jp206974h</a>
  apa: Kohagen, M., Brehm, M., Lingscheid, Y., Giernoth, R., Sangoro, J., Kremer,
    F., Naumov, S., Iacob, C., Kärger, J., Valiullin, R., &#38; Kirchner, B. (2011).
    How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids.
    A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium
    Bromide. <i>J. Phys. Chem. B</i>, <i>115 (51)</i>, 15280–15288. <a href="https://doi.org/10.1021/jp206974h">https://doi.org/10.1021/jp206974h</a>
  bibtex: '@article{Kohagen_Brehm_Lingscheid_Giernoth_Sangoro_Kremer_Naumov_Iacob_Kärger_Valiullin_et
    al._2011, title={How Hydrogen Bonds Influence the Mobility of Imidazolium-Based
    Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium
    Bromide}, volume={115 (51)}, DOI={<a href="https://doi.org/10.1021/jp206974h">10.1021/jp206974h</a>},
    journal={J. Phys. Chem. B}, author={Kohagen, M. and Brehm, Martin and Lingscheid,
    Y. and Giernoth, R. and Sangoro, J. and Kremer, F. and Naumov, S. and Iacob, C.
    and Kärger, J. and Valiullin, R. and et al.}, year={2011}, pages={15280–15288}
    }'
  chicago: 'Kohagen, M., Martin Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F.
    Kremer, S. Naumov, et al. “How Hydrogen Bonds Influence the Mobility of Imidazolium-Based
    Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium
    Bromide.” <i>J. Phys. Chem. B</i> 115 (51) (2011): 15280–88. <a href="https://doi.org/10.1021/jp206974h">https://doi.org/10.1021/jp206974h</a>.'
  ieee: 'M. Kohagen <i>et al.</i>, “How Hydrogen Bonds Influence the Mobility of Imidazolium-Based
    Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium
    Bromide,” <i>J. Phys. Chem. B</i>, vol. 115 (51), pp. 15280–15288, 2011, doi:
    <a href="https://doi.org/10.1021/jp206974h">10.1021/jp206974h</a>.'
  mla: Kohagen, M., et al. “How Hydrogen Bonds Influence the Mobility of Imidazolium-Based
    Ionic Liquids. A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium
    Bromide.” <i>J. Phys. Chem. B</i>, vol. 115 (51), 2011, pp. 15280–88, doi:<a href="https://doi.org/10.1021/jp206974h">10.1021/jp206974h</a>.
  short: M. Kohagen, M. Brehm, Y. Lingscheid, R. Giernoth, J. Sangoro, F. Kremer,
    S. Naumov, C. Iacob, J. Kärger, R. Valiullin, B. Kirchner, J. Phys. Chem. B 115
    (51) (2011) 15280–15288.
date_created: 2023-05-16T20:21:58Z
date_updated: 2023-05-16T20:36:02Z
department:
- _id: '803'
doi: 10.1021/jp206974h
extern: '1'
language:
- iso: eng
page: 15280-15288
publication: J. Phys. Chem. B
status: public
title: How Hydrogen Bonds Influence the Mobility of Imidazolium-Based Ionic Liquids.
  A Combined Theoretical and Experimental Study of 1-n-Butyl-3-Methylimidazolium Bromide
type: journal_article
user_id: '100167'
volume: 115 (51)
year: '2011'
...
---
_id: '44959'
author:
- first_name: M.
  full_name: Kohagen, M.
  last_name: Kohagen
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: J.
  full_name: Thar, J.
  last_name: Thar
- first_name: W.
  full_name: Zhao, W.
  last_name: Zhao
- first_name: F.
  full_name: Müller-Plathe, F.
  last_name: Müller-Plathe
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
citation:
  ama: Kohagen M, Brehm M, Thar J, Zhao W, Müller-Plathe F, Kirchner B. Performance
    of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids.
    A Molecular Dynamics Simulations Study of 1-n-Butyl-3-Methylimidazolium Bromide.
    <i>J Phys Chem B</i>. 2011;115 (4):693-702. doi:<a href="https://doi.org/10.1021/jp109612k">10.1021/jp109612k</a>
  apa: Kohagen, M., Brehm, M., Thar, J., Zhao, W., Müller-Plathe, F., &#38; Kirchner,
    B. (2011). Performance of Quantum Chemically Derived Charges and Persistence of
    Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-Methylimidazolium
    Bromide. <i>J. Phys. Chem. B</i>, <i>115 (4)</i>, 693–702. <a href="https://doi.org/10.1021/jp109612k">https://doi.org/10.1021/jp109612k</a>
  bibtex: '@article{Kohagen_Brehm_Thar_Zhao_Müller-Plathe_Kirchner_2011, title={Performance
    of Quantum Chemically Derived Charges and Persistence of Ion Cages in Ionic Liquids.
    A Molecular Dynamics Simulations Study of 1-n-Butyl-3-Methylimidazolium Bromide},
    volume={115 (4)}, DOI={<a href="https://doi.org/10.1021/jp109612k">10.1021/jp109612k</a>},
    journal={J. Phys. Chem. B}, author={Kohagen, M. and Brehm, Martin and Thar, J.
    and Zhao, W. and Müller-Plathe, F. and Kirchner, B.}, year={2011}, pages={693–702}
    }'
  chicago: 'Kohagen, M., Martin Brehm, J. Thar, W. Zhao, F. Müller-Plathe, and B.
    Kirchner. “Performance of Quantum Chemically Derived Charges and Persistence of
    Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-Methylimidazolium
    Bromide.” <i>J. Phys. Chem. B</i> 115 (4) (2011): 693–702. <a href="https://doi.org/10.1021/jp109612k">https://doi.org/10.1021/jp109612k</a>.'
  ieee: 'M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, and B. Kirchner,
    “Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages
    in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-Methylimidazolium
    Bromide,” <i>J. Phys. Chem. B</i>, vol. 115 (4), pp. 693–702, 2011, doi: <a href="https://doi.org/10.1021/jp109612k">10.1021/jp109612k</a>.'
  mla: Kohagen, M., et al. “Performance of Quantum Chemically Derived Charges and
    Persistence of Ion Cages in Ionic Liquids. A Molecular Dynamics Simulations Study
    of 1-n-Butyl-3-Methylimidazolium Bromide.” <i>J. Phys. Chem. B</i>, vol. 115 (4),
    2011, pp. 693–702, doi:<a href="https://doi.org/10.1021/jp109612k">10.1021/jp109612k</a>.
  short: M. Kohagen, M. Brehm, J. Thar, W. Zhao, F. Müller-Plathe, B. Kirchner, J.
    Phys. Chem. B 115 (4) (2011) 693–702.
date_created: 2023-05-16T20:21:58Z
date_updated: 2023-05-16T20:35:43Z
department:
- _id: '803'
doi: 10.1021/jp109612k
extern: '1'
language:
- iso: eng
page: 693-702
publication: J. Phys. Chem. B
status: public
title: Performance of Quantum Chemically Derived Charges and Persistence of Ion Cages
  in Ionic Liquids. A Molecular Dynamics Simulations Study of 1-n-Butyl-3-Methylimidazolium
  Bromide
type: journal_article
user_id: '100167'
volume: 115 (4)
year: '2011'
...