---
_id: '19844'
abstract:
- lang: eng
  text: The defect-electronic properties of {112} microfaceted surfaces of epitaxially
    grown CuInSe2 thin films are investigated by scanning tunneling spectroscopy and
    photoelectron spectroscopy techniques after various surface treatments. The intrinsic
    CuInSe2 surface is found to be largely passivated in terms of electronic defect
    levels in the band-gap region. However, surface oxidation leads to an overall
    high density of defect levels in conjunction with a considerable net surface dipole,
    which persists even after oxide removal. Yet, a subsequent annealing under vacuum
    restores the initial condition. Such oxidation/reduction cycles are reversible
    for many times providing robust control of the surface and interface properties
    in these materials. Based on ab initio simulations, a mechanism where oxygen dissociatively
    adsorbs and subsequently diffuses to a subsurface site is proposed as the initial
    step of the observed dipole formation. Our results emphasize the relevance of
    oxidation-induced dipole effects at the thin film surface and provide a comprehensive
    understanding toward passivation strategies of these surfaces.
author:
- first_name: Amala
  full_name: Elizabeth, Amala
  last_name: Elizabeth
- first_name: Sudhir K.
  full_name: Sahoo, Sudhir K.
  last_name: Sahoo
- first_name: David
  full_name: Lockhorn, David
  last_name: Lockhorn
- first_name: Alexander
  full_name: Timmer, Alexander
  last_name: Timmer
- first_name: Nabi
  full_name: Aghdassi, Nabi
  last_name: Aghdassi
- first_name: Helmut
  full_name: Zacharias, Helmut
  last_name: Zacharias
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Susanne
  full_name: Siebentritt, Susanne
  last_name: Siebentritt
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Harry
  full_name: Mönig, Harry
  last_name: Mönig
citation:
  ama: Elizabeth A, Sahoo SK, Lockhorn D, et al.  Oxidation/reduction cycles and their
    reversible effect on the dipole formation at CuInSe2 surfaces. <i>Phys Rev Materials</i>.
    2020;4:063401. doi:<a href="https://doi.org/10.1103/PhysRevMaterials.4.063401">10.1103/PhysRevMaterials.4.063401</a>
  apa: Elizabeth, A., Sahoo, S. K., Lockhorn, D., Timmer, A., Aghdassi, N., Zacharias,
    H., Kühne, T., Siebentritt, S., Mirhosseini, H., &#38; Mönig, H. (2020).  Oxidation/reduction
    cycles and their reversible effect on the dipole formation at CuInSe2 surfaces.
    <i>Phys. Rev. Materials</i>, <i>4</i>, 063401. <a href="https://doi.org/10.1103/PhysRevMaterials.4.063401">https://doi.org/10.1103/PhysRevMaterials.4.063401</a>
  bibtex: '@article{Elizabeth_Sahoo_Lockhorn_Timmer_Aghdassi_Zacharias_Kühne_Siebentritt_Mirhosseini_Mönig_2020,
    title={ Oxidation/reduction cycles and their reversible effect on the dipole formation
    at CuInSe2 surfaces}, volume={4}, DOI={<a href="https://doi.org/10.1103/PhysRevMaterials.4.063401">10.1103/PhysRevMaterials.4.063401</a>},
    journal={Phys. Rev. Materials}, publisher={American Physical Society}, author={Elizabeth,
    Amala and Sahoo, Sudhir K. and Lockhorn, David and Timmer, Alexander and Aghdassi,
    Nabi and Zacharias, Helmut and Kühne, Thomas and Siebentritt, Susanne and Mirhosseini,
    Hossein and Mönig, Harry}, year={2020}, pages={063401} }'
  chicago: 'Elizabeth, Amala, Sudhir K. Sahoo, David Lockhorn, Alexander Timmer, Nabi
    Aghdassi, Helmut Zacharias, Thomas Kühne, Susanne Siebentritt, Hossein Mirhosseini,
    and Harry Mönig. “ Oxidation/Reduction Cycles and Their Reversible Effect on the
    Dipole Formation at CuInSe2 Surfaces.” <i>Phys. Rev. Materials</i> 4 (2020): 063401.
    <a href="https://doi.org/10.1103/PhysRevMaterials.4.063401">https://doi.org/10.1103/PhysRevMaterials.4.063401</a>.'
  ieee: 'A. Elizabeth <i>et al.</i>, “ Oxidation/reduction cycles and their reversible
    effect on the dipole formation at CuInSe2 surfaces,” <i>Phys. Rev. Materials</i>,
    vol. 4, p. 063401, 2020, doi: <a href="https://doi.org/10.1103/PhysRevMaterials.4.063401">10.1103/PhysRevMaterials.4.063401</a>.'
  mla: Elizabeth, Amala, et al. “ Oxidation/Reduction Cycles and Their Reversible
    Effect on the Dipole Formation at CuInSe2 Surfaces.” <i>Phys. Rev. Materials</i>,
    vol. 4, American Physical Society, 2020, p. 063401, doi:<a href="https://doi.org/10.1103/PhysRevMaterials.4.063401">10.1103/PhysRevMaterials.4.063401</a>.
  short: A. Elizabeth, S.K. Sahoo, D. Lockhorn, A. Timmer, N. Aghdassi, H. Zacharias,
    T. Kühne, S. Siebentritt, H. Mirhosseini, H. Mönig, Phys. Rev. Materials 4 (2020)
    063401.
date_created: 2020-10-02T09:16:41Z
date_updated: 2022-07-21T09:32:16Z
department:
- _id: '304'
doi: 10.1103/PhysRevMaterials.4.063401
intvolume: '         4'
language:
- iso: eng
page: '063401'
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Phys. Rev. Materials
publisher: American Physical Society
status: public
title: ' Oxidation/reduction cycles and their reversible effect on the dipole formation
  at CuInSe2 surfaces'
type: journal_article
user_id: '71051'
volume: 4
year: '2020'
...
---
_id: '21112'
abstract:
- lang: eng
  text: Photovoltaics is one of the most promising and fastest-growing renewable energy
    technologies. Although the price-performance ratio of solar cells has improved
    significantly over recent years{,} further systematic investigations are needed
    to achieve higher performance and lower cost for future solar cells. In conjunction
    with experiments{,} computer simulations are powerful tools to investigate the
    thermodynamics and kinetics of solar cells. Over the last few years{,} we have
    developed and employed advanced computational techniques to gain a better understanding
    of solar cells based on copper indium gallium selenide (Cu(In{,}Ga)Se2). Furthermore{,}
    we have utilized state-of-the-art data-driven science and machine learning for
    the development of photovoltaic materials. In this Perspective{,} we review our
    results along with a survey of the field.
author:
- first_name: S. Hossein
  full_name: Mirhosseini, S. Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: 0000-0001-6179-1545
- first_name: Ramya
  full_name: Kormath Madam Raghupathy, Ramya
  id: '71692'
  last_name: Kormath Madam Raghupathy
  orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Sudhir K.
  full_name: Sahoo, Sudhir K.
  last_name: Sahoo
- first_name: Hendrik
  full_name: Wiebeler, Hendrik
  last_name: Wiebeler
- first_name: Manjusha
  full_name: Chugh, Manjusha
  id: '71511'
  last_name: Chugh
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: Mirhosseini SH, Kormath Madam Raghupathy R, Sahoo SK, Wiebeler H, Chugh M,
    Kühne T. In silico investigation of Cu(In,Ga)Se2-based solar cells. <i>Phys Chem
    Chem Phys</i>. 2020;22:26682-26701. doi:<a href="https://doi.org/10.1039/D0CP04712K">10.1039/D0CP04712K</a>
  apa: Mirhosseini, S. H., Kormath Madam Raghupathy, R., Sahoo, S. K., Wiebeler, H.,
    Chugh, M., &#38; Kühne, T. (2020). In silico investigation of Cu(In,Ga)Se2-based
    solar cells. <i>Phys. Chem. Chem. Phys.</i>, <i>22</i>, 26682–26701. <a href="https://doi.org/10.1039/D0CP04712K">https://doi.org/10.1039/D0CP04712K</a>
  bibtex: '@article{Mirhosseini_Kormath Madam Raghupathy_Sahoo_Wiebeler_Chugh_Kühne_2020,
    title={In silico investigation of Cu(In,Ga)Se2-based solar cells}, volume={22},
    DOI={<a href="https://doi.org/10.1039/D0CP04712K">10.1039/D0CP04712K</a>}, journal={Phys.
    Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry}, author={Mirhosseini,
    S. Hossein and Kormath Madam Raghupathy, Ramya and Sahoo, Sudhir K. and Wiebeler,
    Hendrik and Chugh, Manjusha and Kühne, Thomas}, year={2020}, pages={26682–26701}
    }'
  chicago: 'Mirhosseini, S. Hossein, Ramya Kormath Madam Raghupathy, Sudhir K. Sahoo,
    Hendrik Wiebeler, Manjusha Chugh, and Thomas Kühne. “In Silico Investigation of
    Cu(In,Ga)Se2-Based Solar Cells.” <i>Phys. Chem. Chem. Phys.</i> 22 (2020): 26682–701.
    <a href="https://doi.org/10.1039/D0CP04712K">https://doi.org/10.1039/D0CP04712K</a>.'
  ieee: 'S. H. Mirhosseini, R. Kormath Madam Raghupathy, S. K. Sahoo, H. Wiebeler,
    M. Chugh, and T. Kühne, “In silico investigation of Cu(In,Ga)Se2-based solar cells,”
    <i>Phys. Chem. Chem. Phys.</i>, vol. 22, pp. 26682–26701, 2020, doi: <a href="https://doi.org/10.1039/D0CP04712K">10.1039/D0CP04712K</a>.'
  mla: Mirhosseini, S. Hossein, et al. “In Silico Investigation of Cu(In,Ga)Se2-Based
    Solar Cells.” <i>Phys. Chem. Chem. Phys.</i>, vol. 22, The Royal Society of Chemistry,
    2020, pp. 26682–701, doi:<a href="https://doi.org/10.1039/D0CP04712K">10.1039/D0CP04712K</a>.
  short: S.H. Mirhosseini, R. Kormath Madam Raghupathy, S.K. Sahoo, H. Wiebeler, M.
    Chugh, T. Kühne, Phys. Chem. Chem. Phys. 22 (2020) 26682–26701.
date_created: 2021-01-29T15:21:45Z
date_updated: 2022-07-21T09:34:02Z
department:
- _id: '304'
doi: 10.1039/D0CP04712K
intvolume: '        22'
language:
- iso: eng
page: 26682-26701
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Phys. Chem. Chem. Phys.
publisher: The Royal Society of Chemistry
status: public
title: In silico investigation of Cu(In,Ga)Se2-based solar cells
type: journal_article
user_id: '71051'
volume: 22
year: '2020'
...
---
_id: '21240'
abstract:
- lang: eng
  text: Rechargeable aqueous Zn-ion energy storage devices are promising candidates
    for next-generation energy storage technologies. However, the lack of highly reversible
    Zn2+-storage anode materials with low potential windows remains a primary concern.
    Here, we report a two-dimensional polyarylimide covalent organic framework (PI-COF)
    anode with high-kinetics Zn2+-storage capability. The well-organized pore channels
    of PI-COF allow the high accessibility of the build-in redox-active carbonyl groups
    and efficient ion diffusion with a low energy barrier. The constructed PI-COF
    anode exhibits a specific capacity (332 C g–1 or 92 mAh g–1 at 0.7 A g–1), a high
    rate capability (79.8% at 7 A g–1), and a long cycle life (85% over 4000 cycles).
    In situ Raman investigation and first-principle calculations clarify the two-step
    Zn2+-storage mechanism, in which imide carbonyl groups reversibly form negatively
    charged enolates. Dendrite-free full Zn-ion devices are fabricated by coupling
    PI-COF anodes with MnO2 cathodes, delivering excellent energy densities (23.9
    ∼ 66.5 Wh kg–1) and supercapacitor-level power densities (133 ∼ 4782 W kg–1).
    This study demonstrates the feasibility of covalent organic framework as Zn2+-storage
    anodes and shows a promising prospect for constructing reliable aqueous energy
    storage devices.
author:
- first_name: Minghao
  full_name: Yu, Minghao
  last_name: Yu
- first_name: Naisa
  full_name: Chandrasekhar, Naisa
  last_name: Chandrasekhar
- first_name: Ramya
  full_name: Kormath Madam Raghupathy, Ramya
  id: '71692'
  last_name: Kormath Madam Raghupathy
  orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Khoa Hoang
  full_name: Ly, Khoa Hoang
  last_name: Ly
- first_name: Haozhe
  full_name: Zhang, Haozhe
  last_name: Zhang
- first_name: Evgenia
  full_name: Dmitrieva, Evgenia
  last_name: Dmitrieva
- first_name: Chaolun
  full_name: Liang, Chaolun
  last_name: Liang
- first_name: Xihong
  full_name: Lu, Xihong
  last_name: Lu
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: S. Hossein
  full_name: Mirhosseini, S. Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: 0000-0001-6179-1545
- first_name: Inez M.
  full_name: Weidinger, Inez M.
  last_name: Weidinger
- first_name: Xinliang
  full_name: Feng, Xinliang
  last_name: Feng
citation:
  ama: Yu M, Chandrasekhar N, Kormath Madam Raghupathy R, et al. A High-Rate Two-Dimensional
    Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion Energy Storage
    Devices. <i>Journal of the American Chemical Society</i>. 2020;142(46):19570-19578.
    doi:<a href="https://doi.org/10.1021/jacs.0c07992">10.1021/jacs.0c07992</a>
  apa: Yu, M., Chandrasekhar, N., Kormath Madam Raghupathy, R., Ly, K. H., Zhang,
    H., Dmitrieva, E., Liang, C., Lu, X., Kühne, T., Mirhosseini, S. H., Weidinger,
    I. M., &#38; Feng, X. (2020). A High-Rate Two-Dimensional Polyarylimide Covalent
    Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices. <i>Journal
    of the American Chemical Society</i>, <i>142</i>(46), 19570–19578. <a href="https://doi.org/10.1021/jacs.0c07992">https://doi.org/10.1021/jacs.0c07992</a>
  bibtex: '@article{Yu_Chandrasekhar_Kormath Madam Raghupathy_Ly_Zhang_Dmitrieva_Liang_Lu_Kühne_Mirhosseini_et
    al._2020, title={A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework
    Anode for Aqueous Zn-Ion Energy Storage Devices}, volume={142}, DOI={<a href="https://doi.org/10.1021/jacs.0c07992">10.1021/jacs.0c07992</a>},
    number={46}, journal={Journal of the American Chemical Society}, publisher={American
    Chemical Society}, author={Yu, Minghao and Chandrasekhar, Naisa and Kormath Madam
    Raghupathy, Ramya and Ly, Khoa Hoang and Zhang, Haozhe and Dmitrieva, Evgenia
    and Liang, Chaolun and Lu, Xihong and Kühne, Thomas and Mirhosseini, S. Hossein
    and et al.}, year={2020}, pages={19570–19578} }'
  chicago: 'Yu, Minghao, Naisa Chandrasekhar, Ramya Kormath Madam Raghupathy, Khoa
    Hoang Ly, Haozhe Zhang, Evgenia Dmitrieva, Chaolun Liang, et al. “A High-Rate
    Two-Dimensional Polyarylimide Covalent Organic Framework Anode for Aqueous Zn-Ion
    Energy Storage Devices.” <i>Journal of the American Chemical Society</i> 142,
    no. 46 (2020): 19570–78. <a href="https://doi.org/10.1021/jacs.0c07992">https://doi.org/10.1021/jacs.0c07992</a>.'
  ieee: 'M. Yu <i>et al.</i>, “A High-Rate Two-Dimensional Polyarylimide Covalent
    Organic Framework Anode for Aqueous Zn-Ion Energy Storage Devices,” <i>Journal
    of the American Chemical Society</i>, vol. 142, no. 46, pp. 19570–19578, 2020,
    doi: <a href="https://doi.org/10.1021/jacs.0c07992">10.1021/jacs.0c07992</a>.'
  mla: Yu, Minghao, et al. “A High-Rate Two-Dimensional Polyarylimide Covalent Organic
    Framework Anode for Aqueous Zn-Ion Energy Storage Devices.” <i>Journal of the
    American Chemical Society</i>, vol. 142, no. 46, American Chemical Society, 2020,
    pp. 19570–78, doi:<a href="https://doi.org/10.1021/jacs.0c07992">10.1021/jacs.0c07992</a>.
  short: M. Yu, N. Chandrasekhar, R. Kormath Madam Raghupathy, K.H. Ly, H. Zhang,
    E. Dmitrieva, C. Liang, X. Lu, T. Kühne, S.H. Mirhosseini, I.M. Weidinger, X.
    Feng, Journal of the American Chemical Society 142 (2020) 19570–19578.
date_created: 2021-02-16T11:28:04Z
date_updated: 2022-07-21T09:38:24Z
department:
- _id: '304'
doi: 10.1021/jacs.0c07992
intvolume: '       142'
issue: '46'
language:
- iso: eng
page: 19570-19578
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Journal of the American Chemical Society
publication_identifier:
  issn:
  - 0002-7863
publisher: American Chemical Society
status: public
title: A High-Rate Two-Dimensional Polyarylimide Covalent Organic Framework Anode
  for Aqueous Zn-Ion Energy Storage Devices
type: journal_article
user_id: '71051'
volume: 142
year: '2020'
...
---
_id: '17374'
abstract:
- lang: eng
  text: Lead halide perovskite semiconductors providing record efficiencies of solar
    cells have usually mixed compositions doped in A- and X-sites to enhance the phase
    stability. The cubic form of formamidinium (FA) lead iodide reveals excellent
    opto-electronic properties but transforms at room temperature (RT) into a hexagonal
    structure which does not effectively absorb visible light. This metastable form
    and the mechanism of its stabilization by Cs+ and Br− incorporation are poorly
    characterized and insufficiently understood. We report here the vibrational properties
    of cubic FAPbI3 investigated by DFT calculations on phonon frequencies and intensities,
    and micro-Raman spectroscopy. The effects of Cs+ and Br− partial substitution
    are discussed. We support our results with the study of FAPbBr3 which expands
    the identification of vibrational modes to the previously unpublished low frequency
    region (<500 cm−1). Our results show that the incorporation of Cs+ and Br− leads
    to the coupling of the displacement of the A-site components and weakens the bonds
    between FA+ and the PbX6 octahedra. We suggest that the enhancement of α-FAPbI3
    stability can be a product of the release of tensile stresses in the Pb–X bond,
    which is reflected in a red-shift of the low frequency region of the Raman spectrum
    (<200 cm−1).
author:
- first_name: Josefa
  full_name: Ibaceta-Jaña, Josefa
  last_name: Ibaceta-Jaña
- first_name: Ruslan
  full_name: Muydinov, Ruslan
  last_name: Muydinov
- first_name: Pamela
  full_name: Rosado, Pamela
  last_name: Rosado
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Manjusha
  full_name: Chugh, Manjusha
  id: '71511'
  last_name: Chugh
- first_name: Olga
  full_name: Nazarenko, Olga
  last_name: Nazarenko
- first_name: Dmitry N.
  full_name: Dirin, Dmitry N.
  last_name: Dirin
- first_name: Dirk
  full_name: Heinrich, Dirk
  last_name: Heinrich
- first_name: Markus R.
  full_name: Wagner, Markus R.
  last_name: Wagner
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Bernd
  full_name: Szyszka, Bernd
  last_name: Szyszka
- first_name: Maksym V.
  full_name: Kovalenko, Maksym V.
  last_name: Kovalenko
- first_name: Axel
  full_name: Hoffmann, Axel
  last_name: Hoffmann
citation:
  ama: Ibaceta-Jaña J, Muydinov R, Rosado P, et al. Vibrational dynamics in lead halide
    hybrid perovskites investigated by Raman spectroscopy. <i>Phys Chem Chem Phys</i>.
    2020;22:5604-5614. doi:<a href="https://doi.org/10.1039/C9CP06568G">10.1039/C9CP06568G</a>
  apa: Ibaceta-Jaña, J., Muydinov, R., Rosado, P., Mirhosseini, H., Chugh, M., Nazarenko,
    O., Dirin, D. N., Heinrich, D., Wagner, M. R., Kühne, T., Szyszka, B., Kovalenko,
    M. V., &#38; Hoffmann, A. (2020). Vibrational dynamics in lead halide hybrid perovskites
    investigated by Raman spectroscopy. <i>Phys. Chem. Chem. Phys.</i>, <i>22</i>,
    5604–5614. <a href="https://doi.org/10.1039/C9CP06568G">https://doi.org/10.1039/C9CP06568G</a>
  bibtex: '@article{Ibaceta-Jaña_Muydinov_Rosado_Mirhosseini_Chugh_Nazarenko_Dirin_Heinrich_Wagner_Kühne_et
    al._2020, title={Vibrational dynamics in lead halide hybrid perovskites investigated
    by Raman spectroscopy}, volume={22}, DOI={<a href="https://doi.org/10.1039/C9CP06568G">10.1039/C9CP06568G</a>},
    journal={Phys. Chem. Chem. Phys.}, publisher={The Royal Society of Chemistry},
    author={Ibaceta-Jaña, Josefa and Muydinov, Ruslan and Rosado, Pamela and Mirhosseini,
    Hossein and Chugh, Manjusha and Nazarenko, Olga and Dirin, Dmitry N. and Heinrich,
    Dirk and Wagner, Markus R. and Kühne, Thomas and et al.}, year={2020}, pages={5604–5614}
    }'
  chicago: 'Ibaceta-Jaña, Josefa, Ruslan Muydinov, Pamela Rosado, Hossein Mirhosseini,
    Manjusha Chugh, Olga Nazarenko, Dmitry N. Dirin, et al. “Vibrational Dynamics
    in Lead Halide Hybrid Perovskites Investigated by Raman Spectroscopy.” <i>Phys.
    Chem. Chem. Phys.</i> 22 (2020): 5604–14. <a href="https://doi.org/10.1039/C9CP06568G">https://doi.org/10.1039/C9CP06568G</a>.'
  ieee: 'J. Ibaceta-Jaña <i>et al.</i>, “Vibrational dynamics in lead halide hybrid
    perovskites investigated by Raman spectroscopy,” <i>Phys. Chem. Chem. Phys.</i>,
    vol. 22, pp. 5604–5614, 2020, doi: <a href="https://doi.org/10.1039/C9CP06568G">10.1039/C9CP06568G</a>.'
  mla: Ibaceta-Jaña, Josefa, et al. “Vibrational Dynamics in Lead Halide Hybrid Perovskites
    Investigated by Raman Spectroscopy.” <i>Phys. Chem. Chem. Phys.</i>, vol. 22,
    The Royal Society of Chemistry, 2020, pp. 5604–14, doi:<a href="https://doi.org/10.1039/C9CP06568G">10.1039/C9CP06568G</a>.
  short: J. Ibaceta-Jaña, R. Muydinov, P. Rosado, H. Mirhosseini, M. Chugh, O. Nazarenko,
    D.N. Dirin, D. Heinrich, M.R. Wagner, T. Kühne, B. Szyszka, M.V. Kovalenko, A.
    Hoffmann, Phys. Chem. Chem. Phys. 22 (2020) 5604–5614.
date_created: 2020-07-14T09:10:16Z
date_updated: 2022-07-21T09:37:51Z
department:
- _id: '304'
doi: 10.1039/C9CP06568G
intvolume: '        22'
language:
- iso: eng
page: 5604-5614
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Phys. Chem. Chem. Phys.
publisher: The Royal Society of Chemistry
status: public
title: Vibrational dynamics in lead halide hybrid perovskites investigated by Raman
  spectroscopy
type: journal_article
user_id: '71051'
volume: 22
year: '2020'
...
---
_id: '17376'
abstract:
- lang: eng
  text: The record conversion efficiency of thin-film solar cells based on Cu(In,Ga)Se2
    (CIGS) absorbers has exceeded 23%. Such a high performance is currently only attainable
    by the incorporation of heavy alkali metals like Cs into the absorber through
    an alkali fluoride post-deposition treatment (PDT). As the effect of the incorporated
    heavy alkali metals is under discussion, we investigated the local composition
    and microstructure of high efficiency CIGS solar cells via various high-resolution
    techniques in a combinatory approach. An accumulation of Cs is clearly detected
    at the p-n junction along with variations in the local CIGS composition, showing
    the formation of a beneficial secondary phase with a laterally inhomogeneous distribution.
    Additionally, Cs accumulations were detected at grain boundaries with a random
    misorientation of the adjacent grains where a reduced Cu concentration and increased
    In and Se concentrations are detected. No accumulation was found at Σ3 twin boundaries
    as well as the grain interior. These experimental findings are in excellent agreement
    with complementary ab-initio calculations, demonstrating that the grain boundaries
    are passivated by the presence of Cs. Further, it is unlikely that Cs with its
    large ionic radius is incorporated into the CIGS grains where it would cause detrimental
    defects.
author:
- first_name: Philipp
  full_name: Schöppe, Philipp
  last_name: Schöppe
- first_name: Sven
  full_name: Schönherr, Sven
  last_name: Schönherr
- first_name: Manjusha
  full_name: Chugh, Manjusha
  id: '71511'
  last_name: Chugh
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: https://orcid.org/0000-0001-6179-1545
- first_name: Philip
  full_name: Jackson, Philip
  last_name: Jackson
- first_name: Roland
  full_name: Wuerz, Roland
  last_name: Wuerz
- first_name: Maurizio
  full_name: Ritzer, Maurizio
  last_name: Ritzer
- first_name: Andreas
  full_name: Johannes, Andreas
  last_name: Johannes
- first_name: Gema
  full_name: Martínez-Criado, Gema
  last_name: Martínez-Criado
- first_name: Wolfgang
  full_name: Wisniewski, Wolfgang
  last_name: Wisniewski
- first_name: Torsten
  full_name: Schwarz, Torsten
  last_name: Schwarz
- first_name: Christian
  full_name: T. Plass, Christian
  last_name: T. Plass
- first_name: Martin
  full_name: Hafermann, Martin
  last_name: Hafermann
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Claudia
  full_name: S. Schnohr, Claudia
  last_name: S. Schnohr
- first_name: Carsten
  full_name: Ronning, Carsten
  last_name: Ronning
citation:
  ama: Schöppe P, Schönherr S, Chugh M, et al. Revealing the origin of the beneficial
    effect of cesium in highly efficient Cu(In,Ga)Se2 solar cells. <i>Nano Energy</i>.
    2020;71:104622. doi:<a href="https://doi.org/10.1016/j.nanoen.2020.104622">https://doi.org/10.1016/j.nanoen.2020.104622</a>
  apa: Schöppe, P., Schönherr, S., Chugh, M., Mirhosseini, H., Jackson, P., Wuerz,
    R., Ritzer, M., Johannes, A., Martínez-Criado, G., Wisniewski, W., Schwarz, T.,
    T. Plass, C., Hafermann, M., Kühne, T., S. Schnohr, C., &#38; Ronning, C. (2020).
    Revealing the origin of the beneficial effect of cesium in highly efficient Cu(In,Ga)Se2
    solar cells. <i>Nano Energy</i>, <i>71</i>, 104622. <a href="https://doi.org/10.1016/j.nanoen.2020.104622">https://doi.org/10.1016/j.nanoen.2020.104622</a>
  bibtex: '@article{Schöppe_Schönherr_Chugh_Mirhosseini_Jackson_Wuerz_Ritzer_Johannes_Martínez-Criado_Wisniewski_et
    al._2020, title={Revealing the origin of the beneficial effect of cesium in highly
    efficient Cu(In,Ga)Se2 solar cells}, volume={71}, DOI={<a href="https://doi.org/10.1016/j.nanoen.2020.104622">https://doi.org/10.1016/j.nanoen.2020.104622</a>},
    journal={Nano Energy}, author={Schöppe, Philipp and Schönherr, Sven and Chugh,
    Manjusha and Mirhosseini, Hossein and Jackson, Philip and Wuerz, Roland and Ritzer,
    Maurizio and Johannes, Andreas and Martínez-Criado, Gema and Wisniewski, Wolfgang
    and et al.}, year={2020}, pages={104622} }'
  chicago: 'Schöppe, Philipp, Sven Schönherr, Manjusha Chugh, Hossein Mirhosseini,
    Philip Jackson, Roland Wuerz, Maurizio Ritzer, et al. “Revealing the Origin of
    the Beneficial Effect of Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.”
    <i>Nano Energy</i> 71 (2020): 104622. <a href="https://doi.org/10.1016/j.nanoen.2020.104622">https://doi.org/10.1016/j.nanoen.2020.104622</a>.'
  ieee: 'P. Schöppe <i>et al.</i>, “Revealing the origin of the beneficial effect
    of cesium in highly efficient Cu(In,Ga)Se2 solar cells,” <i>Nano Energy</i>, vol.
    71, p. 104622, 2020, doi: <a href="https://doi.org/10.1016/j.nanoen.2020.104622">https://doi.org/10.1016/j.nanoen.2020.104622</a>.'
  mla: Schöppe, Philipp, et al. “Revealing the Origin of the Beneficial Effect of
    Cesium in Highly Efficient Cu(In,Ga)Se2 Solar Cells.” <i>Nano Energy</i>, vol.
    71, 2020, p. 104622, doi:<a href="https://doi.org/10.1016/j.nanoen.2020.104622">https://doi.org/10.1016/j.nanoen.2020.104622</a>.
  short: P. Schöppe, S. Schönherr, M. Chugh, H. Mirhosseini, P. Jackson, R. Wuerz,
    M. Ritzer, A. Johannes, G. Martínez-Criado, W. Wisniewski, T. Schwarz, C. T. Plass,
    M. Hafermann, T. Kühne, C. S. Schnohr, C. Ronning, Nano Energy 71 (2020) 104622.
date_created: 2020-07-14T09:15:14Z
date_updated: 2022-07-21T09:46:46Z
department:
- _id: '304'
doi: https://doi.org/10.1016/j.nanoen.2020.104622
intvolume: '        71'
language:
- iso: eng
page: '104622'
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: Nano Energy
publication_identifier:
  issn:
  - 2211-2855
status: public
title: Revealing the origin of the beneficial effect of cesium in highly efficient
  Cu(In,Ga)Se2 solar cells
type: journal_article
user_id: '71051'
volume: 71
year: '2020'
...
---
_id: '33646'
article_number: '148085'
author:
- first_name: I.
  full_name: Majumdar, I.
  last_name: Majumdar
- first_name: S.K.
  full_name: Sahoo, S.K.
  last_name: Sahoo
- first_name: V.
  full_name: Parvan, V.
  last_name: Parvan
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  id: '71051'
  last_name: Mirhosseini
  orcid: 0000-0001-6179-1545
- first_name: B.
  full_name: Chacko, B.
  last_name: Chacko
- first_name: Y.
  full_name: Wang, Y.
  last_name: Wang
- first_name: D.
  full_name: Greiner, D.
  last_name: Greiner
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: R.
  full_name: Schlatmann, R.
  last_name: Schlatmann
- first_name: I.
  full_name: Lauermann, I.
  last_name: Lauermann
citation:
  ama: 'Majumdar I, Sahoo SK, Parvan V, et al. Effects of KF and RbF treatments on
    Cu(In,Ga)Se2-based solar cells: A combined photoelectron spectroscopy and DFT
    study. <i>Applied Surface Science</i>. 2020;538. doi:<a href="https://doi.org/10.1016/j.apsusc.2020.148085">10.1016/j.apsusc.2020.148085</a>'
  apa: 'Majumdar, I., Sahoo, S. K., Parvan, V., Mirhosseini, H., Chacko, B., Wang,
    Y., Greiner, D., Kühne, T., Schlatmann, R., &#38; Lauermann, I. (2020). Effects
    of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined photoelectron
    spectroscopy and DFT study. <i>Applied Surface Science</i>, <i>538</i>, Article
    148085. <a href="https://doi.org/10.1016/j.apsusc.2020.148085">https://doi.org/10.1016/j.apsusc.2020.148085</a>'
  bibtex: '@article{Majumdar_Sahoo_Parvan_Mirhosseini_Chacko_Wang_Greiner_Kühne_Schlatmann_Lauermann_2020,
    title={Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined
    photoelectron spectroscopy and DFT study}, volume={538}, DOI={<a href="https://doi.org/10.1016/j.apsusc.2020.148085">10.1016/j.apsusc.2020.148085</a>},
    number={148085}, journal={Applied Surface Science}, publisher={Elsevier BV}, author={Majumdar,
    I. and Sahoo, S.K. and Parvan, V. and Mirhosseini, Hossein and Chacko, B. and
    Wang, Y. and Greiner, D. and Kühne, Thomas and Schlatmann, R. and Lauermann, I.},
    year={2020} }'
  chicago: 'Majumdar, I., S.K. Sahoo, V. Parvan, Hossein Mirhosseini, B. Chacko, Y.
    Wang, D. Greiner, Thomas Kühne, R. Schlatmann, and I. Lauermann. “Effects of KF
    and RbF Treatments on Cu(In,Ga)Se2-Based Solar Cells: A Combined Photoelectron
    Spectroscopy and DFT Study.” <i>Applied Surface Science</i> 538 (2020). <a href="https://doi.org/10.1016/j.apsusc.2020.148085">https://doi.org/10.1016/j.apsusc.2020.148085</a>.'
  ieee: 'I. Majumdar <i>et al.</i>, “Effects of KF and RbF treatments on Cu(In,Ga)Se2-based
    solar cells: A combined photoelectron spectroscopy and DFT study,” <i>Applied
    Surface Science</i>, vol. 538, Art. no. 148085, 2020, doi: <a href="https://doi.org/10.1016/j.apsusc.2020.148085">10.1016/j.apsusc.2020.148085</a>.'
  mla: 'Majumdar, I., et al. “Effects of KF and RbF Treatments on Cu(In,Ga)Se2-Based
    Solar Cells: A Combined Photoelectron Spectroscopy and DFT Study.” <i>Applied
    Surface Science</i>, vol. 538, 148085, Elsevier BV, 2020, doi:<a href="https://doi.org/10.1016/j.apsusc.2020.148085">10.1016/j.apsusc.2020.148085</a>.'
  short: I. Majumdar, S.K. Sahoo, V. Parvan, H. Mirhosseini, B. Chacko, Y. Wang, D.
    Greiner, T. Kühne, R. Schlatmann, I. Lauermann, Applied Surface Science 538 (2020).
date_created: 2022-10-10T08:12:36Z
date_updated: 2022-10-10T08:13:14Z
department:
- _id: '613'
doi: 10.1016/j.apsusc.2020.148085
intvolume: '       538'
keyword:
- Surfaces
- Coatings and Films
- Condensed Matter Physics
- Surfaces and Interfaces
- General Physics and Astronomy
- General Chemistry
language:
- iso: eng
publication: Applied Surface Science
publication_identifier:
  issn:
  - 0169-4332
publication_status: published
publisher: Elsevier BV
status: public
title: 'Effects of KF and RbF treatments on Cu(In,Ga)Se2-based solar cells: A combined
  photoelectron spectroscopy and DFT study'
type: journal_article
user_id: '71051'
volume: 538
year: '2020'
...
---
_id: '33647'
author:
- first_name: Janina
  full_name: Kossmann, Janina
  last_name: Kossmann
- first_name: Diana
  full_name: Piankova, Diana
  last_name: Piankova
- first_name: Nadezda V.
  full_name: Tarakina, Nadezda V.
  last_name: Tarakina
- first_name: Julian Joachim
  full_name: Heske, Julian Joachim
  id: '53238'
  last_name: Heske
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Johannes
  full_name: Schmidt, Johannes
  last_name: Schmidt
- first_name: Markus
  full_name: Antonietti, Markus
  last_name: Antonietti
- first_name: Nieves
  full_name: López-Salas, Nieves
  last_name: López-Salas
citation:
  ama: Kossmann J, Piankova D, Tarakina NV, et al. Guanine condensates as covalent
    materials and the concept of cryptopores. <i>Carbon</i>. 2020;172:497-505. doi:<a
    href="https://doi.org/10.1016/j.carbon.2020.10.047">10.1016/j.carbon.2020.10.047</a>
  apa: Kossmann, J., Piankova, D., Tarakina, N. V., Heske, J. J., Kühne, T., Schmidt,
    J., Antonietti, M., &#38; López-Salas, N. (2020). Guanine condensates as covalent
    materials and the concept of cryptopores. <i>Carbon</i>, <i>172</i>, 497–505.
    <a href="https://doi.org/10.1016/j.carbon.2020.10.047">https://doi.org/10.1016/j.carbon.2020.10.047</a>
  bibtex: '@article{Kossmann_Piankova_Tarakina_Heske_Kühne_Schmidt_Antonietti_López-Salas_2020,
    title={Guanine condensates as covalent materials and the concept of cryptopores},
    volume={172}, DOI={<a href="https://doi.org/10.1016/j.carbon.2020.10.047">10.1016/j.carbon.2020.10.047</a>},
    journal={Carbon}, publisher={Elsevier BV}, author={Kossmann, Janina and Piankova,
    Diana and Tarakina, Nadezda V. and Heske, Julian Joachim and Kühne, Thomas and
    Schmidt, Johannes and Antonietti, Markus and López-Salas, Nieves}, year={2020},
    pages={497–505} }'
  chicago: 'Kossmann, Janina, Diana Piankova, Nadezda V. Tarakina, Julian Joachim
    Heske, Thomas Kühne, Johannes Schmidt, Markus Antonietti, and Nieves López-Salas.
    “Guanine Condensates as Covalent Materials and the Concept of Cryptopores.” <i>Carbon</i>
    172 (2020): 497–505. <a href="https://doi.org/10.1016/j.carbon.2020.10.047">https://doi.org/10.1016/j.carbon.2020.10.047</a>.'
  ieee: 'J. Kossmann <i>et al.</i>, “Guanine condensates as covalent materials and
    the concept of cryptopores,” <i>Carbon</i>, vol. 172, pp. 497–505, 2020, doi:
    <a href="https://doi.org/10.1016/j.carbon.2020.10.047">10.1016/j.carbon.2020.10.047</a>.'
  mla: Kossmann, Janina, et al. “Guanine Condensates as Covalent Materials and the
    Concept of Cryptopores.” <i>Carbon</i>, vol. 172, Elsevier BV, 2020, pp. 497–505,
    doi:<a href="https://doi.org/10.1016/j.carbon.2020.10.047">10.1016/j.carbon.2020.10.047</a>.
  short: J. Kossmann, D. Piankova, N.V. Tarakina, J.J. Heske, T. Kühne, J. Schmidt,
    M. Antonietti, N. López-Salas, Carbon 172 (2020) 497–505.
date_created: 2022-10-10T08:13:31Z
date_updated: 2022-10-10T08:13:47Z
department:
- _id: '613'
doi: 10.1016/j.carbon.2020.10.047
intvolume: '       172'
keyword:
- General Chemistry
- General Materials Science
language:
- iso: eng
page: 497-505
publication: Carbon
publication_identifier:
  issn:
  - 0008-6223
publication_status: published
publisher: Elsevier BV
status: public
title: Guanine condensates as covalent materials and the concept of cryptopores
type: journal_article
user_id: '71051'
volume: 172
year: '2020'
...
---
_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'
...
---
_id: '44997'
author:
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: J.
  full_name: Radicke, J.
  last_name: Radicke
- first_name: M.
  full_name: Pulst, M.
  last_name: Pulst
- first_name: F.
  full_name: Shaabani, F.
  last_name: Shaabani
- first_name: D.
  full_name: Sebastiani, D.
  last_name: Sebastiani
- first_name: J.
  full_name: Kressler, J.
  last_name: Kressler
citation:
  ama: Brehm M, Radicke J, Pulst M, Shaabani F, Sebastiani D, Kressler J. Dissolving
    Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic
    Anions. <i>Molecules</i>. 2020;25 (15):3539. doi:<a href="https://doi.org/10.3390/molecules25153539">10.3390/molecules25153539</a>
  apa: Brehm, M., Radicke, J., Pulst, M., Shaabani, F., Sebastiani, D., &#38; Kressler,
    J. (2020). Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic
    Liquids with Aromatic Anions. <i>Molecules</i>, <i>25 (15)</i>, 3539. <a href="https://doi.org/10.3390/molecules25153539">https://doi.org/10.3390/molecules25153539</a>
  bibtex: '@article{Brehm_Radicke_Pulst_Shaabani_Sebastiani_Kressler_2020, title={Dissolving
    Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids with Aromatic
    Anions}, volume={25 (15)}, DOI={<a href="https://doi.org/10.3390/molecules25153539">10.3390/molecules25153539</a>},
    journal={Molecules}, author={Brehm, Martin and Radicke, J. and Pulst, M. and Shaabani,
    F. and Sebastiani, D. and Kressler, J.}, year={2020}, pages={3539} }'
  chicago: 'Brehm, Martin, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, and J.
    Kressler. “Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic
    Liquids with Aromatic Anions.” <i>Molecules</i> 25 (15) (2020): 3539. <a href="https://doi.org/10.3390/molecules25153539">https://doi.org/10.3390/molecules25153539</a>.'
  ieee: 'M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, and J. Kressler,
    “Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids
    with Aromatic Anions,” <i>Molecules</i>, vol. 25 (15), p. 3539, 2020, doi: <a
    href="https://doi.org/10.3390/molecules25153539">10.3390/molecules25153539</a>.'
  mla: Brehm, Martin, et al. “Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based
    Ionic Liquids with Aromatic Anions.” <i>Molecules</i>, vol. 25 (15), 2020, p.
    3539, doi:<a href="https://doi.org/10.3390/molecules25153539">10.3390/molecules25153539</a>.
  short: M. Brehm, J. Radicke, M. Pulst, F. Shaabani, D. Sebastiani, J. Kressler,
    Molecules 25 (15) (2020) 3539.
date_created: 2023-05-16T20:22:03Z
date_updated: 2023-05-16T20:45:41Z
department:
- _id: '803'
doi: 10.3390/molecules25153539
extern: '1'
language:
- iso: eng
page: '3539'
publication: Molecules
status: public
title: Dissolving Cellulose in 1,2,3-Triazolium- and Imidazolium-Based Ionic Liquids
  with Aromatic Anions
type: journal_article
user_id: '100167'
volume: 25 (15)
year: '2020'
...
---
_id: '44998'
author:
- first_name: J.
  full_name: Hunold, J.
  last_name: Hunold
- first_name: J.
  full_name: Eisermann, J.
  last_name: Eisermann
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: D.
  full_name: Hinderberger, D.
  last_name: Hinderberger
citation:
  ama: Hunold J, Eisermann J, Brehm M, Hinderberger D. Characterization of Aqueous
    Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in Water. <i>J
    Phys Chem B</i>. 2020;124 (39):8601-8609. doi:<a href="https://doi.org/10.1021/acs.jpcb.0c04863">10.1021/acs.jpcb.0c04863</a>
  apa: Hunold, J., Eisermann, J., Brehm, M., &#38; Hinderberger, D. (2020). Characterization
    of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in
    Water. <i>J. Phys. Chem. B</i>, <i>124 (39)</i>, 8601–8609. <a href="https://doi.org/10.1021/acs.jpcb.0c04863">https://doi.org/10.1021/acs.jpcb.0c04863</a>
  bibtex: '@article{Hunold_Eisermann_Brehm_Hinderberger_2020, title={Characterization
    of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in
    Water}, volume={124 (39)}, DOI={<a href="https://doi.org/10.1021/acs.jpcb.0c04863">10.1021/acs.jpcb.0c04863</a>},
    journal={J. Phys. Chem. B}, author={Hunold, J. and Eisermann, J. and Brehm, Martin
    and Hinderberger, D.}, year={2020}, pages={8601–8609} }'
  chicago: 'Hunold, J., J. Eisermann, Martin Brehm, and D. Hinderberger. “Characterization
    of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in
    Water.” <i>J. Phys. Chem. B</i> 124 (39) (2020): 8601–9. <a href="https://doi.org/10.1021/acs.jpcb.0c04863">https://doi.org/10.1021/acs.jpcb.0c04863</a>.'
  ieee: 'J. Hunold, J. Eisermann, M. Brehm, and D. Hinderberger, “Characterization
    of Aqueous Lower Polarity Solvation Shells Around Amphiphilic TEMPO Radicals in
    Water,” <i>J. Phys. Chem. B</i>, vol. 124 (39), pp. 8601–8609, 2020, doi: <a href="https://doi.org/10.1021/acs.jpcb.0c04863">10.1021/acs.jpcb.0c04863</a>.'
  mla: Hunold, J., et al. “Characterization of Aqueous Lower Polarity Solvation Shells
    Around Amphiphilic TEMPO Radicals in Water.” <i>J. Phys. Chem. B</i>, vol. 124
    (39), 2020, pp. 8601–09, doi:<a href="https://doi.org/10.1021/acs.jpcb.0c04863">10.1021/acs.jpcb.0c04863</a>.
  short: J. Hunold, J. Eisermann, M. Brehm, D. Hinderberger, J. Phys. Chem. B 124
    (39) (2020) 8601–8609.
date_created: 2023-05-16T20:22:04Z
date_updated: 2023-05-16T20:46:21Z
department:
- _id: '803'
doi: 10.1021/acs.jpcb.0c04863
extern: '1'
language:
- iso: eng
page: 8601-8609
publication: J. Phys. Chem. B
status: public
title: Characterization of Aqueous Lower Polarity Solvation Shells Around Amphiphilic
  TEMPO Radicals in Water
type: journal_article
user_id: '100167'
volume: 124 (39)
year: '2020'
...
---
_id: '44993'
author:
- first_name: L.
  full_name: Scarbath-Evers, L.
  last_name: Scarbath-Evers
- first_name: R.
  full_name: Hammer, R.
  last_name: Hammer
- first_name: D.
  full_name: Golze, D.
  last_name: Golze
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: D.
  full_name: Sebastiani, D.
  last_name: Sebastiani
- first_name: W.
  full_name: Widdra, W.
  last_name: Widdra
citation:
  ama: 'Scarbath-Evers L, Hammer R, Golze D, Brehm M, Sebastiani D, Widdra W. From
    Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth. <i>Nanoscale</i>.
    2020;12:3834-3845. doi:<a href="https://doi.org/10.1039/C9NR06592J">10.1039/C9NR06592J</a>'
  apa: 'Scarbath-Evers, L., Hammer, R., Golze, D., Brehm, M., Sebastiani, D., &#38;
    Widdra, W. (2020). From Flat to Tilted: Gradual Interfaces in Organic Thin Film
    Growth. <i>Nanoscale</i>, <i>12</i>, 3834–3845. <a href="https://doi.org/10.1039/C9NR06592J">https://doi.org/10.1039/C9NR06592J</a>'
  bibtex: '@article{Scarbath-Evers_Hammer_Golze_Brehm_Sebastiani_Widdra_2020, title={From
    Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth}, volume={12},
    DOI={<a href="https://doi.org/10.1039/C9NR06592J">10.1039/C9NR06592J</a>}, journal={Nanoscale},
    author={Scarbath-Evers, L. and Hammer, R. and Golze, D. and Brehm, Martin and
    Sebastiani, D. and Widdra, W.}, year={2020}, pages={3834–3845} }'
  chicago: 'Scarbath-Evers, L., R. Hammer, D. Golze, Martin Brehm, D. Sebastiani,
    and W. Widdra. “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth.”
    <i>Nanoscale</i> 12 (2020): 3834–45. <a href="https://doi.org/10.1039/C9NR06592J">https://doi.org/10.1039/C9NR06592J</a>.'
  ieee: 'L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, and W. Widdra,
    “From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth,” <i>Nanoscale</i>,
    vol. 12, pp. 3834–3845, 2020, doi: <a href="https://doi.org/10.1039/C9NR06592J">10.1039/C9NR06592J</a>.'
  mla: 'Scarbath-Evers, L., et al. “From Flat to Tilted: Gradual Interfaces in Organic
    Thin Film Growth.” <i>Nanoscale</i>, vol. 12, 2020, pp. 3834–45, doi:<a href="https://doi.org/10.1039/C9NR06592J">10.1039/C9NR06592J</a>.'
  short: L. Scarbath-Evers, R. Hammer, D. Golze, M. Brehm, D. Sebastiani, W. Widdra,
    Nanoscale 12 (2020) 3834–3845.
date_created: 2023-05-16T20:22:03Z
date_updated: 2023-05-16T20:45:28Z
department:
- _id: '803'
doi: 10.1039/C9NR06592J
extern: '1'
intvolume: '        12'
language:
- iso: eng
page: 3834-3845
publication: Nanoscale
status: public
title: 'From Flat to Tilted: Gradual Interfaces in Organic Thin Film Growth'
type: journal_article
user_id: '100167'
volume: 12
year: '2020'
...
---
_id: '44994'
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. Dynamical Matrix Propagator Scheme
    for Large-Scale Proton Dynamics Simulations. <i>J Chem Phys</i>. 2020;152 (11):114114.
    doi:<a href="https://doi.org/10.1063/1.5140635">10.1063/1.5140635</a>
  apa: Dreßler, C., Kabbe, G., Brehm, M., &#38; Sebastiani, D. (2020). Dynamical Matrix
    Propagator Scheme for Large-Scale Proton Dynamics Simulations. <i>J. Chem. Phys.</i>,
    <i>152 (11)</i>, 114114. <a href="https://doi.org/10.1063/1.5140635">https://doi.org/10.1063/1.5140635</a>
  bibtex: '@article{Dreßler_Kabbe_Brehm_Sebastiani_2020, title={Dynamical Matrix Propagator
    Scheme for Large-Scale Proton Dynamics Simulations}, volume={152 (11)}, DOI={<a
    href="https://doi.org/10.1063/1.5140635">10.1063/1.5140635</a>}, journal={J. Chem.
    Phys.}, author={Dreßler, C. and Kabbe, G. and Brehm, Martin and Sebastiani, D.},
    year={2020}, pages={114114} }'
  chicago: 'Dreßler, C., G. Kabbe, Martin Brehm, and D. Sebastiani. “Dynamical Matrix
    Propagator Scheme for Large-Scale Proton Dynamics Simulations.” <i>J. Chem. Phys.</i>
    152 (11) (2020): 114114. <a href="https://doi.org/10.1063/1.5140635">https://doi.org/10.1063/1.5140635</a>.'
  ieee: 'C. Dreßler, G. Kabbe, M. Brehm, and D. Sebastiani, “Dynamical Matrix Propagator
    Scheme for Large-Scale Proton Dynamics Simulations,” <i>J. Chem. Phys.</i>, vol.
    152 (11), p. 114114, 2020, doi: <a href="https://doi.org/10.1063/1.5140635">10.1063/1.5140635</a>.'
  mla: Dreßler, C., et al. “Dynamical Matrix Propagator Scheme for Large-Scale Proton
    Dynamics Simulations.” <i>J. Chem. Phys.</i>, vol. 152 (11), 2020, p. 114114,
    doi:<a href="https://doi.org/10.1063/1.5140635">10.1063/1.5140635</a>.
  short: C. Dreßler, G. Kabbe, M. Brehm, D. Sebastiani, J. Chem. Phys. 152 (11) (2020)
    114114.
date_created: 2023-05-16T20:22:03Z
date_updated: 2023-05-16T20:44:54Z
department:
- _id: '803'
doi: 10.1063/1.5140635
extern: '1'
language:
- iso: eng
page: '114114'
publication: J. Chem. Phys.
status: public
title: Dynamical Matrix Propagator Scheme for Large-Scale Proton Dynamics Simulations
type: journal_article
user_id: '100167'
volume: 152 (11)
year: '2020'
...
---
_id: '44999'
author:
- first_name: M.
  full_name: Weiß, M.
  last_name: Weiß
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
citation:
  ama: Weiß M, Brehm M. Exploring Free Energy Profiles of Enantioselective Organocatalytic
    Aldol Reactions under Full Solvent Influence. <i>Molecules</i>. 2020;25 (24):5861.
    doi:<a href="https://doi.org/10.3390/molecules25245861">10.3390/molecules25245861</a>
  apa: Weiß, M., &#38; Brehm, M. (2020). Exploring Free Energy Profiles of Enantioselective
    Organocatalytic Aldol Reactions under Full Solvent Influence. <i>Molecules</i>,
    <i>25 (24)</i>, 5861. <a href="https://doi.org/10.3390/molecules25245861">https://doi.org/10.3390/molecules25245861</a>
  bibtex: '@article{Weiß_Brehm_2020, title={Exploring Free Energy Profiles of Enantioselective
    Organocatalytic Aldol Reactions under Full Solvent Influence}, volume={25 (24)},
    DOI={<a href="https://doi.org/10.3390/molecules25245861">10.3390/molecules25245861</a>},
    journal={Molecules}, author={Weiß, M. and Brehm, Martin}, year={2020}, pages={5861}
    }'
  chicago: 'Weiß, M., and Martin Brehm. “Exploring Free Energy Profiles of Enantioselective
    Organocatalytic Aldol Reactions under Full Solvent Influence.” <i>Molecules</i>
    25 (24) (2020): 5861. <a href="https://doi.org/10.3390/molecules25245861">https://doi.org/10.3390/molecules25245861</a>.'
  ieee: 'M. Weiß and M. Brehm, “Exploring Free Energy Profiles of Enantioselective
    Organocatalytic Aldol Reactions under Full Solvent Influence,” <i>Molecules</i>,
    vol. 25 (24), p. 5861, 2020, doi: <a href="https://doi.org/10.3390/molecules25245861">10.3390/molecules25245861</a>.'
  mla: Weiß, M., and Martin Brehm. “Exploring Free Energy Profiles of Enantioselective
    Organocatalytic Aldol Reactions under Full Solvent Influence.” <i>Molecules</i>,
    vol. 25 (24), 2020, p. 5861, doi:<a href="https://doi.org/10.3390/molecules25245861">10.3390/molecules25245861</a>.
  short: M. Weiß, M. Brehm, Molecules 25 (24) (2020) 5861.
date_created: 2023-05-16T20:22:04Z
date_updated: 2023-05-16T20:46:08Z
department:
- _id: '803'
doi: 10.3390/molecules25245861
extern: '1'
language:
- iso: eng
page: '5861'
publication: Molecules
status: public
title: Exploring Free Energy Profiles of Enantioselective Organocatalytic Aldol Reactions
  under Full Solvent Influence
type: journal_article
user_id: '100167'
volume: 25 (24)
year: '2020'
...
---
_id: '44996'
author:
- first_name: Martin
  full_name: Brehm, Martin
  id: '100167'
  last_name: Brehm
- first_name: M.
  full_name: Thomas, M.
  last_name: Thomas
- first_name: S.
  full_name: Gehrke, S.
  last_name: Gehrke
- first_name: B.
  full_name: Kirchner, B.
  last_name: Kirchner
citation:
  ama: Brehm M, Thomas M, Gehrke S, Kirchner B. TRAVIS – A Free Analyzer for Trajectories
    from Molecular Simulation. <i>J Chem Phys</i>. 2020;152 (16):164105. doi:<a href="https://doi.org/10.1063/5.0005078">10.1063/5.0005078</a>
  apa: Brehm, M., Thomas, M., Gehrke, S., &#38; Kirchner, B. (2020). TRAVIS – A Free
    Analyzer for Trajectories from Molecular Simulation. <i>J. Chem. Phys.</i>, <i>152
    (16)</i>, 164105. <a href="https://doi.org/10.1063/5.0005078">https://doi.org/10.1063/5.0005078</a>
  bibtex: '@article{Brehm_Thomas_Gehrke_Kirchner_2020, title={TRAVIS – A Free Analyzer
    for Trajectories from Molecular Simulation}, volume={152 (16)}, DOI={<a href="https://doi.org/10.1063/5.0005078">10.1063/5.0005078</a>},
    journal={J. Chem. Phys.}, author={Brehm, Martin and Thomas, M. and Gehrke, S.
    and Kirchner, B.}, year={2020}, pages={164105} }'
  chicago: 'Brehm, Martin, M. Thomas, S. Gehrke, and B. Kirchner. “TRAVIS – A Free
    Analyzer for Trajectories from Molecular Simulation.” <i>J. Chem. Phys.</i> 152
    (16) (2020): 164105. <a href="https://doi.org/10.1063/5.0005078">https://doi.org/10.1063/5.0005078</a>.'
  ieee: 'M. Brehm, M. Thomas, S. Gehrke, and B. Kirchner, “TRAVIS – A Free Analyzer
    for Trajectories from Molecular Simulation,” <i>J. Chem. Phys.</i>, vol. 152 (16),
    p. 164105, 2020, doi: <a href="https://doi.org/10.1063/5.0005078">10.1063/5.0005078</a>.'
  mla: Brehm, Martin, et al. “TRAVIS – A Free Analyzer for Trajectories from Molecular
    Simulation.” <i>J. Chem. Phys.</i>, vol. 152 (16), 2020, p. 164105, doi:<a href="https://doi.org/10.1063/5.0005078">10.1063/5.0005078</a>.
  short: M. Brehm, M. Thomas, S. Gehrke, B. Kirchner, J. Chem. Phys. 152 (16) (2020)
    164105.
date_created: 2023-05-16T20:22:03Z
date_updated: 2023-05-16T20:44:41Z
department:
- _id: '803'
doi: 10.1063/5.0005078
extern: '1'
language:
- iso: eng
page: '164105'
publication: J. Chem. Phys.
status: public
title: TRAVIS – A Free Analyzer for Trajectories from Molecular Simulation
type: journal_article
user_id: '100167'
volume: 152 (16)
year: '2020'
...
---
_id: '16277'
abstract:
- lang: eng
  text: CP2K is an open source electronic structure and molecular dynamics software
    package to perform atomistic simulations of solid-state, liquid, molecular, and
    biological systems. It is especially aimed at massively parallel and linear-scaling
    electronic structure methods and state-of-theart ab initio molecular dynamics
    simulations. Excellent performance for electronic structure calculations is achieved
    using novel algorithms implemented for modern high-performance computing systems.
    This review revisits the main capabilities of CP2K to perform efficient and accurate
    electronic structure simulations. The emphasis is put on density functional theory
    and multiple post–Hartree–Fock methods using the Gaussian and plane wave approach
    and its augmented all-electron extension.
article_number: '194103'
author:
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Marcella
  full_name: Iannuzzi, Marcella
  last_name: Iannuzzi
- first_name: Mauro Del
  full_name: Ben, Mauro Del
  last_name: Ben
- first_name: Vladimir V.
  full_name: Rybkin, Vladimir V.
  last_name: Rybkin
- first_name: Patrick
  full_name: Seewald, Patrick
  last_name: Seewald
- first_name: Frederick
  full_name: Stein, Frederick
  last_name: Stein
- first_name: Teodoro
  full_name: Laino, Teodoro
  last_name: Laino
- first_name: Rustam Z.
  full_name: Khaliullin, Rustam Z.
  last_name: Khaliullin
- first_name: Ole
  full_name: Schütt, Ole
  last_name: Schütt
- first_name: Florian
  full_name: Schiffmann, Florian
  last_name: Schiffmann
- first_name: Dorothea
  full_name: Golze, Dorothea
  last_name: Golze
- first_name: Jan
  full_name: Wilhelm, Jan
  last_name: Wilhelm
- first_name: Sergey
  full_name: Chulkov, Sergey
  last_name: Chulkov
- first_name: Mohammad Hossein Bani-Hashemian
  full_name: Mohammad Hossein Bani-Hashemian, Mohammad Hossein Bani-Hashemian
  last_name: Mohammad Hossein Bani-Hashemian
- first_name: Valéry
  full_name: Weber, Valéry
  last_name: Weber
- first_name: Urban
  full_name: Borstnik, Urban
  last_name: Borstnik
- first_name: Mathieu
  full_name: Taillefumier, Mathieu
  last_name: Taillefumier
- first_name: Alice Shoshana
  full_name: Jakobovits, Alice Shoshana
  last_name: Jakobovits
- first_name: Alfio
  full_name: Lazzaro, Alfio
  last_name: Lazzaro
- first_name: Hans
  full_name: Pabst, Hans
  last_name: Pabst
- first_name: Tiziano
  full_name: Müller, Tiziano
  last_name: Müller
- first_name: Robert
  full_name: Schade, Robert
  id: '75963'
  last_name: Schade
  orcid: 0000-0002-6268-539
- first_name: Manuel
  full_name: Guidon, Manuel
  last_name: Guidon
- first_name: Samuel
  full_name: Andermatt, Samuel
  last_name: Andermatt
- first_name: Nico
  full_name: Holmberg, Nico
  last_name: Holmberg
- first_name: Gregory K.
  full_name: Schenter, Gregory K.
  last_name: Schenter
- first_name: Anna
  full_name: Hehn, Anna
  last_name: Hehn
- first_name: Augustin
  full_name: Bussy, Augustin
  last_name: Bussy
- first_name: Fabian
  full_name: Belleflamme, Fabian
  last_name: Belleflamme
- first_name: Gloria
  full_name: Tabacchi, Gloria
  last_name: Tabacchi
- first_name: Andreas
  full_name: Glöß, Andreas
  last_name: Glöß
- first_name: Michael
  full_name: Lass, Michael
  id: '24135'
  last_name: Lass
  orcid: 0000-0002-5708-7632
- first_name: Iain
  full_name: Bethune, Iain
  last_name: Bethune
- first_name: Christopher J.
  full_name: Mundy, Christopher J.
  last_name: Mundy
- first_name: Christian
  full_name: Plessl, Christian
  id: '16153'
  last_name: Plessl
  orcid: 0000-0001-5728-9982
- first_name: Matt
  full_name: Watkins, Matt
  last_name: Watkins
- first_name: Joost
  full_name: VandeVondele, Joost
  last_name: VandeVondele
- first_name: Matthias
  full_name: Krack, Matthias
  last_name: Krack
- first_name: Jürg
  full_name: Hutter, Jürg
  last_name: Hutter
citation:
  ama: 'Kühne T, Iannuzzi M, Ben MD, et al. CP2K: An electronic structure and molecular
    dynamics software package - Quickstep: Efficient and accurate electronic structure
    calculations. <i>The Journal of Chemical Physics</i>. 2020;152(19). doi:<a href="https://doi.org/10.1063/5.0007045">10.1063/5.0007045</a>'
  apa: 'Kühne, T., Iannuzzi, M., Ben, M. D., Rybkin, V. V., Seewald, P., Stein, F.,
    Laino, T., Khaliullin, R. Z., Schütt, O., Schiffmann, F., Golze, D., Wilhelm,
    J., Chulkov, S., Mohammad Hossein Bani-Hashemian, M. H. B.-H., Weber, V., Borstnik,
    U., Taillefumier, M., Jakobovits, A. S., Lazzaro, A., … Hutter, J. (2020). CP2K:
    An electronic structure and molecular dynamics software package - Quickstep: Efficient
    and accurate electronic structure calculations. <i>The Journal of Chemical Physics</i>,
    <i>152</i>(19), Article 194103. <a href="https://doi.org/10.1063/5.0007045">https://doi.org/10.1063/5.0007045</a>'
  bibtex: '@article{Kühne_Iannuzzi_Ben_Rybkin_Seewald_Stein_Laino_Khaliullin_Schütt_Schiffmann_et
    al._2020, title={CP2K: An electronic structure and molecular dynamics software
    package - Quickstep: Efficient and accurate electronic structure calculations},
    volume={152}, DOI={<a href="https://doi.org/10.1063/5.0007045">10.1063/5.0007045</a>},
    number={19194103}, journal={The Journal of Chemical Physics}, author={Kühne, Thomas
    and Iannuzzi, Marcella and Ben, Mauro Del and Rybkin, Vladimir V. and Seewald,
    Patrick and Stein, Frederick and Laino, Teodoro and Khaliullin, Rustam Z. and
    Schütt, Ole and Schiffmann, Florian and et al.}, year={2020} }'
  chicago: 'Kühne, Thomas, Marcella Iannuzzi, Mauro Del Ben, Vladimir V. Rybkin, Patrick
    Seewald, Frederick Stein, Teodoro Laino, et al. “CP2K: An Electronic Structure
    and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic
    Structure Calculations.” <i>The Journal of Chemical Physics</i> 152, no. 19 (2020).
    <a href="https://doi.org/10.1063/5.0007045">https://doi.org/10.1063/5.0007045</a>.'
  ieee: 'T. Kühne <i>et al.</i>, “CP2K: An electronic structure and molecular dynamics
    software package - Quickstep: Efficient and accurate electronic structure calculations,”
    <i>The Journal of Chemical Physics</i>, vol. 152, no. 19, Art. no. 194103, 2020,
    doi: <a href="https://doi.org/10.1063/5.0007045">10.1063/5.0007045</a>.'
  mla: 'Kühne, Thomas, et al. “CP2K: An Electronic Structure and Molecular Dynamics
    Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations.”
    <i>The Journal of Chemical Physics</i>, vol. 152, no. 19, 194103, 2020, doi:<a
    href="https://doi.org/10.1063/5.0007045">10.1063/5.0007045</a>.'
  short: T. Kühne, M. Iannuzzi, M.D. Ben, V.V. Rybkin, P. Seewald, F. Stein, T. Laino,
    R.Z. Khaliullin, O. Schütt, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M.H.B.-H.
    Mohammad Hossein Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A.S.
    Jakobovits, A. Lazzaro, H. Pabst, T. Müller, R. Schade, M. Guidon, S. Andermatt,
    N. Holmberg, G.K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A.
    Glöß, M. Lass, I. Bethune, C.J. Mundy, C. Plessl, M. Watkins, J. VandeVondele,
    M. Krack, J. Hutter, The Journal of Chemical Physics 152 (2020).
date_created: 2020-03-10T15:12:31Z
date_updated: 2023-08-02T14:56:21Z
ddc:
- '540'
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.1063/5.0007045
external_id:
  arxiv:
  - '2003.03868'
file:
- access_level: closed
  content_type: application/pdf
  creator: lass
  date_created: 2020-05-25T15:21:56Z
  date_updated: 2020-05-25T15:21:56Z
  file_id: '17061'
  file_name: 5.0007045.pdf
  file_size: 4887650
  relation: main_file
  success: 1
file_date_updated: 2020-05-25T15:21:56Z
has_accepted_license: '1'
intvolume: '       152'
issue: '19'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://aip.scitation.org/doi/pdf/10.1063/5.0007045?download=true
oa: '1'
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '32'
  grant_number: PL 595/2-1 / 320898746
  name: Performance and Efficiency in HPC with Custom Computing
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: The Journal of Chemical Physics
publication_status: published
quality_controlled: '1'
status: public
title: 'CP2K: An electronic structure and molecular dynamics software package - Quickstep:
  Efficient and accurate electronic structure calculations'
type: journal_article
user_id: '75963'
volume: 152
year: '2020'
...
---
_id: '16898'
abstract:
- lang: eng
  text: "Electronic structure calculations based on density-functional theory (DFT)\r\nrepresent
    a significant part of today's HPC workloads and pose high demands on\r\nhigh-performance
    computing resources. To perform these quantum-mechanical DFT\r\ncalculations on
    complex large-scale systems, so-called linear scaling methods\r\ninstead of conventional
    cubic scaling methods are required. In this work, we\r\ntake up the idea of the
    submatrix method and apply it to the DFT computations\r\nin the software package
    CP2K. For that purpose, we transform the underlying\r\nnumeric operations on distributed,
    large, sparse matrices into computations on\r\nlocal, much smaller and nearly
    dense matrices. This allows us to exploit the\r\nfull floating-point performance
    of modern CPUs and to make use of dedicated\r\naccelerator hardware, where performance
    has been limited by memory bandwidth\r\nbefore. We demonstrate both functionality
    and performance of our implementation\r\nand show how it can be accelerated with
    GPUs and FPGAs."
author:
- first_name: Michael
  full_name: Lass, Michael
  id: '24135'
  last_name: Lass
  orcid: 0000-0002-5708-7632
- first_name: Robert
  full_name: Schade, Robert
  id: '75963'
  last_name: Schade
  orcid: 0000-0002-6268-539
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
- first_name: Christian
  full_name: Plessl, Christian
  id: '16153'
  last_name: Plessl
  orcid: 0000-0001-5728-9982
citation:
  ama: 'Lass M, Schade R, Kühne T, Plessl C. A Submatrix-Based Method for Approximate
    Matrix Function Evaluation in the Quantum Chemistry Code CP2K. In: <i>Proc. International
    Conference for High Performance Computing, Networking, Storage and Analysis (SC)</i>.
    IEEE Computer Society; 2020:1127-1140. doi:<a href="https://doi.org/10.1109/SC41405.2020.00084">10.1109/SC41405.2020.00084</a>'
  apa: Lass, M., Schade, R., Kühne, T., &#38; Plessl, C. (2020). A Submatrix-Based
    Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code
    CP2K. <i>Proc. International Conference for High Performance Computing, Networking,
    Storage and Analysis (SC)</i>, 1127–1140. <a href="https://doi.org/10.1109/SC41405.2020.00084">https://doi.org/10.1109/SC41405.2020.00084</a>
  bibtex: '@inproceedings{Lass_Schade_Kühne_Plessl_2020, place={Los Alamitos, CA,
    USA}, title={A Submatrix-Based Method for Approximate Matrix Function Evaluation
    in the Quantum Chemistry Code CP2K}, DOI={<a href="https://doi.org/10.1109/SC41405.2020.00084">10.1109/SC41405.2020.00084</a>},
    booktitle={Proc. International Conference for High Performance Computing, Networking,
    Storage and Analysis (SC)}, publisher={IEEE Computer Society}, author={Lass, Michael
    and Schade, Robert and Kühne, Thomas and Plessl, Christian}, year={2020}, pages={1127–1140}
    }'
  chicago: 'Lass, Michael, Robert Schade, Thomas Kühne, and Christian Plessl. “A Submatrix-Based
    Method for Approximate Matrix Function Evaluation in the Quantum Chemistry Code
    CP2K.” In <i>Proc. International Conference for High Performance Computing, Networking,
    Storage and Analysis (SC)</i>, 1127–40. Los Alamitos, CA, USA: IEEE Computer Society,
    2020. <a href="https://doi.org/10.1109/SC41405.2020.00084">https://doi.org/10.1109/SC41405.2020.00084</a>.'
  ieee: 'M. Lass, R. Schade, T. Kühne, and C. Plessl, “A Submatrix-Based Method for
    Approximate Matrix Function Evaluation in the Quantum Chemistry Code CP2K,” in
    <i>Proc. International Conference for High Performance Computing, Networking,
    Storage and Analysis (SC)</i>, Atlanta, GA, US, 2020, pp. 1127–1140, doi: <a href="https://doi.org/10.1109/SC41405.2020.00084">10.1109/SC41405.2020.00084</a>.'
  mla: Lass, Michael, et al. “A Submatrix-Based Method for Approximate Matrix Function
    Evaluation in the Quantum Chemistry Code CP2K.” <i>Proc. International Conference
    for High Performance Computing, Networking, Storage and Analysis (SC)</i>, IEEE
    Computer Society, 2020, pp. 1127–40, doi:<a href="https://doi.org/10.1109/SC41405.2020.00084">10.1109/SC41405.2020.00084</a>.
  short: 'M. Lass, R. Schade, T. Kühne, C. Plessl, in: Proc. International Conference
    for High Performance Computing, Networking, Storage and Analysis (SC), IEEE Computer
    Society, Los Alamitos, CA, USA, 2020, pp. 1127–1140.'
conference:
  location: Atlanta, GA, US
  name: 'SC20: International Conference for High Performance Computing, Networking,
    Storage and Analysis (SC)'
date_created: 2020-04-28T14:44:21Z
date_updated: 2023-08-02T14:55:59Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.1109/SC41405.2020.00084
external_id:
  arxiv:
  - '2004.10811'
language:
- iso: eng
main_file_link:
- url: https://ieeexplore.ieee.org/document/9355245
page: 1127-1140
place: Los Alamitos, CA, USA
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '32'
  grant_number: PL 595/2-1 / 320898746
  name: Performance and Efficiency in HPC with Custom Computing
- _id: '52'
  name: 'PC2: Computing Resources Provided by the Paderborn Center for Parallel Computing'
publication: Proc. International Conference for High Performance Computing, Networking,
  Storage and Analysis (SC)
publisher: IEEE Computer Society
quality_controlled: '1'
status: public
title: A Submatrix-Based Method for Approximate Matrix Function Evaluation in the
  Quantum Chemistry Code CP2K
type: conference
user_id: '75963'
year: '2020'
...
---
_id: '12878'
abstract:
- lang: eng
  text: In scientific computing, the acceleration of atomistic computer simulations
    by means of custom hardware is finding ever-growing application. A major limitation,
    however, is that the high efficiency in terms of performance and low power consumption
    entails the massive usage of low precision computing units. Here, based on the
    approximate computing paradigm, we present an algorithmic method to compensate
    for numerical inaccuracies due to low accuracy arithmetic operations rigorously,
    yet still obtaining exact expectation values using a properly modified Langevin-type
    equation.
article_number: '39'
author:
- first_name: Varadarajan
  full_name: Rengaraj, Varadarajan
  last_name: Rengaraj
- first_name: Michael
  full_name: Lass, Michael
  id: '24135'
  last_name: Lass
  orcid: 0000-0002-5708-7632
- first_name: Christian
  full_name: Plessl, Christian
  id: '16153'
  last_name: Plessl
  orcid: 0000-0001-5728-9982
- first_name: Thomas
  full_name: Kühne, Thomas
  id: '49079'
  last_name: Kühne
citation:
  ama: Rengaraj V, Lass M, Plessl C, Kühne T. Accurate Sampling with Noisy Forces
    from Approximate Computing. <i>Computation</i>. 2020;8(2). doi:<a href="https://doi.org/10.3390/computation8020039">10.3390/computation8020039</a>
  apa: Rengaraj, V., Lass, M., Plessl, C., &#38; Kühne, T. (2020). Accurate Sampling
    with Noisy Forces from Approximate Computing. <i>Computation</i>, <i>8</i>(2),
    Article 39. <a href="https://doi.org/10.3390/computation8020039">https://doi.org/10.3390/computation8020039</a>
  bibtex: '@article{Rengaraj_Lass_Plessl_Kühne_2020, title={Accurate Sampling with
    Noisy Forces from Approximate Computing}, volume={8}, DOI={<a href="https://doi.org/10.3390/computation8020039">10.3390/computation8020039</a>},
    number={239}, journal={Computation}, publisher={MDPI}, author={Rengaraj, Varadarajan
    and Lass, Michael and Plessl, Christian and Kühne, Thomas}, year={2020} }'
  chicago: Rengaraj, Varadarajan, Michael Lass, Christian Plessl, and Thomas Kühne.
    “Accurate Sampling with Noisy Forces from Approximate Computing.” <i>Computation</i>
    8, no. 2 (2020). <a href="https://doi.org/10.3390/computation8020039">https://doi.org/10.3390/computation8020039</a>.
  ieee: 'V. Rengaraj, M. Lass, C. Plessl, and T. Kühne, “Accurate Sampling with Noisy
    Forces from Approximate Computing,” <i>Computation</i>, vol. 8, no. 2, Art. no.
    39, 2020, doi: <a href="https://doi.org/10.3390/computation8020039">10.3390/computation8020039</a>.'
  mla: Rengaraj, Varadarajan, et al. “Accurate Sampling with Noisy Forces from Approximate
    Computing.” <i>Computation</i>, vol. 8, no. 2, 39, MDPI, 2020, doi:<a href="https://doi.org/10.3390/computation8020039">10.3390/computation8020039</a>.
  short: V. Rengaraj, M. Lass, C. Plessl, T. Kühne, Computation 8 (2020).
date_created: 2019-07-23T12:03:07Z
date_updated: 2023-09-26T11:43:52Z
department:
- _id: '27'
- _id: '518'
- _id: '304'
doi: 10.3390/computation8020039
external_id:
  arxiv:
  - '1907.08497'
intvolume: '         8'
issue: '2'
language:
- iso: eng
main_file_link:
- open_access: '1'
  url: https://www.mdpi.com/2079-3197/8/2/39/pdf
oa: '1'
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
- _id: '32'
  grant_number: PL 595/2-1 / 320898746
  name: Performance and Efficiency in HPC with Custom Computing
publication: Computation
publisher: MDPI
quality_controlled: '1'
status: public
title: Accurate Sampling with Noisy Forces from Approximate Computing
type: journal_article
user_id: '15278'
volume: 8
year: '2020'
...
---
_id: '15738'
author:
- first_name: Tatsuhiko
  full_name: Ohto, Tatsuhiko
  last_name: Ohto
- first_name: Mayank
  full_name: Dodia, Mayank
  last_name: Dodia
- first_name: Jianhang
  full_name: Xu, Jianhang
  last_name: Xu
- first_name: Sho
  full_name: Imoto, Sho
  last_name: Imoto
- first_name: Fujie
  full_name: Tang, Fujie
  last_name: Tang
- first_name: Frederik
  full_name: Zysk, Frederik
  last_name: Zysk
- first_name: Thomas D.
  full_name: Kühne, Thomas D.
  last_name: Kühne
- first_name: Yasuteru
  full_name: Shigeta, Yasuteru
  last_name: Shigeta
- first_name: Mischa
  full_name: Bonn, Mischa
  last_name: Bonn
- first_name: Xifan
  full_name: Wu, Xifan
  last_name: Wu
- first_name: Yuki
  full_name: Nagata, Yuki
  last_name: Nagata
citation:
  ama: Ohto T, Dodia M, Xu J, et al. Accessing the Accuracy of Density Functional
    Theory through Structure and Dynamics of the Water–Air Interface. <i>The Journal
    of Physical Chemistry Letters</i>. 2019;10:4914-4919. doi:<a href="https://doi.org/10.1021/acs.jpclett.9b01983">10.1021/acs.jpclett.9b01983</a>
  apa: Ohto, T., Dodia, M., Xu, J., Imoto, S., Tang, F., Zysk, F., … Nagata, Y. (2019).
    Accessing the Accuracy of Density Functional Theory through Structure and Dynamics
    of the Water–Air Interface. <i>The Journal of Physical Chemistry Letters</i>,
    <i>10</i>, 4914–4919. <a href="https://doi.org/10.1021/acs.jpclett.9b01983">https://doi.org/10.1021/acs.jpclett.9b01983</a>
  bibtex: '@article{Ohto_Dodia_Xu_Imoto_Tang_Zysk_Kühne_Shigeta_Bonn_Wu_et al._2019,
    title={Accessing the Accuracy of Density Functional Theory through Structure and
    Dynamics of the Water–Air Interface}, volume={10}, DOI={<a href="https://doi.org/10.1021/acs.jpclett.9b01983">10.1021/acs.jpclett.9b01983</a>},
    journal={The Journal of Physical Chemistry Letters}, author={Ohto, Tatsuhiko and
    Dodia, Mayank and Xu, Jianhang and Imoto, Sho and Tang, Fujie and Zysk, Frederik
    and Kühne, Thomas D. and Shigeta, Yasuteru and Bonn, Mischa and Wu, Xifan and
    et al.}, year={2019}, pages={4914–4919} }'
  chicago: 'Ohto, Tatsuhiko, Mayank Dodia, Jianhang Xu, Sho Imoto, Fujie Tang, Frederik
    Zysk, Thomas D. Kühne, et al. “Accessing the Accuracy of Density Functional Theory
    through Structure and Dynamics of the Water–Air Interface.” <i>The Journal of
    Physical Chemistry Letters</i> 10 (2019): 4914–19. <a href="https://doi.org/10.1021/acs.jpclett.9b01983">https://doi.org/10.1021/acs.jpclett.9b01983</a>.'
  ieee: T. Ohto <i>et al.</i>, “Accessing the Accuracy of Density Functional Theory
    through Structure and Dynamics of the Water–Air Interface,” <i>The Journal of
    Physical Chemistry Letters</i>, vol. 10, pp. 4914–4919, 2019.
  mla: Ohto, Tatsuhiko, et al. “Accessing the Accuracy of Density Functional Theory
    through Structure and Dynamics of the Water–Air Interface.” <i>The Journal of
    Physical Chemistry Letters</i>, vol. 10, 2019, pp. 4914–19, doi:<a href="https://doi.org/10.1021/acs.jpclett.9b01983">10.1021/acs.jpclett.9b01983</a>.
  short: T. Ohto, M. Dodia, J. Xu, S. Imoto, F. Tang, F. Zysk, T.D. Kühne, Y. Shigeta,
    M. Bonn, X. Wu, Y. Nagata, The Journal of Physical Chemistry Letters 10 (2019)
    4914–4919.
date_created: 2020-01-30T13:14:09Z
date_updated: 2022-01-06T06:52:32Z
department:
- _id: '304'
doi: 10.1021/acs.jpclett.9b01983
intvolume: '        10'
language:
- iso: eng
page: 4914-4919
publication: The Journal of Physical Chemistry Letters
publication_identifier:
  issn:
  - 1948-7185
  - 1948-7185
publication_status: published
status: public
title: Accessing the Accuracy of Density Functional Theory through Structure and Dynamics
  of the Water–Air Interface
type: journal_article
user_id: '71692'
volume: 10
year: '2019'
...
---
_id: '15740'
author:
- first_name: Maxim
  full_name: Guc, Maxim
  last_name: Guc
- first_name: Tim
  full_name: Kodalle, Tim
  last_name: Kodalle
- first_name: Ramya
  full_name: Kormath Madam Raghupathy, Ramya
  id: '71692'
  last_name: Kormath Madam Raghupathy
  orcid: https://orcid.org/0000-0003-4667-9744
- first_name: Hossein
  full_name: Mirhosseini, Hossein
  last_name: Mirhosseini
- first_name: Thomas D.
  full_name: Kühne, Thomas D.
  last_name: Kühne
- first_name: Ignacio
  full_name: Becerril-Romero, Ignacio
  last_name: Becerril-Romero
- first_name: Alejandro
  full_name: Pérez-Rodríguez, Alejandro
  last_name: Pérez-Rodríguez
- first_name: Christian A.
  full_name: Kaufmann, Christian A.
  last_name: Kaufmann
- first_name: Victor
  full_name: Izquierdo-Roca, Victor
  last_name: Izquierdo-Roca
citation:
  ama: 'Guc M, Kodalle T, Kormath Madam Raghupathy R, et al. Vibrational Properties
    of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. <i>The
    Journal of Physical Chemistry C</i>. 2019;124:1285-1291. doi:<a href="https://doi.org/10.1021/acs.jpcc.9b08781">10.1021/acs.jpcc.9b08781</a>'
  apa: 'Guc, M., Kodalle, T., Kormath Madam Raghupathy, R., Mirhosseini, H., Kühne,
    T. D., Becerril-Romero, I., … Izquierdo-Roca, V. (2019). Vibrational Properties
    of RbInSe2: Raman Scattering Spectroscopy and First-Principle Calculations. <i>The
    Journal of Physical Chemistry C</i>, <i>124</i>, 1285–1291. <a href="https://doi.org/10.1021/acs.jpcc.9b08781">https://doi.org/10.1021/acs.jpcc.9b08781</a>'
  bibtex: '@article{Guc_Kodalle_Kormath Madam Raghupathy_Mirhosseini_Kühne_Becerril-Romero_Pérez-Rodríguez_Kaufmann_Izquierdo-Roca_2019,
    title={Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle
    Calculations}, volume={124}, DOI={<a href="https://doi.org/10.1021/acs.jpcc.9b08781">10.1021/acs.jpcc.9b08781</a>},
    journal={The Journal of Physical Chemistry C}, author={Guc, Maxim and Kodalle,
    Tim and Kormath Madam Raghupathy, Ramya and Mirhosseini, Hossein and Kühne, Thomas
    D. and Becerril-Romero, Ignacio and Pérez-Rodríguez, Alejandro and Kaufmann, Christian
    A. and Izquierdo-Roca, Victor}, year={2019}, pages={1285–1291} }'
  chicago: 'Guc, Maxim, Tim Kodalle, Ramya Kormath Madam Raghupathy, Hossein Mirhosseini,
    Thomas D. Kühne, Ignacio Becerril-Romero, Alejandro Pérez-Rodríguez, Christian
    A. Kaufmann, and Victor Izquierdo-Roca. “Vibrational Properties of RbInSe2: Raman
    Scattering Spectroscopy and First-Principle Calculations.” <i>The Journal of Physical
    Chemistry C</i> 124 (2019): 1285–91. <a href="https://doi.org/10.1021/acs.jpcc.9b08781">https://doi.org/10.1021/acs.jpcc.9b08781</a>.'
  ieee: 'M. Guc <i>et al.</i>, “Vibrational Properties of RbInSe2: Raman Scattering
    Spectroscopy and First-Principle Calculations,” <i>The Journal of Physical Chemistry
    C</i>, vol. 124, pp. 1285–1291, 2019.'
  mla: 'Guc, Maxim, et al. “Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy
    and First-Principle Calculations.” <i>The Journal of Physical Chemistry C</i>,
    vol. 124, 2019, pp. 1285–91, doi:<a href="https://doi.org/10.1021/acs.jpcc.9b08781">10.1021/acs.jpcc.9b08781</a>.'
  short: M. Guc, T. Kodalle, R. Kormath Madam Raghupathy, H. Mirhosseini, T.D. Kühne,
    I. Becerril-Romero, A. Pérez-Rodríguez, C.A. Kaufmann, V. Izquierdo-Roca, The
    Journal of Physical Chemistry C 124 (2019) 1285–1291.
date_created: 2020-01-30T13:23:09Z
date_updated: 2022-01-06T06:52:32Z
department:
- _id: '304'
doi: 10.1021/acs.jpcc.9b08781
intvolume: '       124'
language:
- iso: eng
page: 1285-1291
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry C
publication_identifier:
  issn:
  - 1932-7447
  - 1932-7455
publication_status: published
status: public
title: 'Vibrational Properties of RbInSe2: Raman Scattering Spectroscopy and First-Principle
  Calculations'
type: journal_article
user_id: '71051'
volume: 124
year: '2019'
...
---
_id: '16320'
author:
- first_name: Patrick
  full_name: Müller, Patrick
  id: '54037'
  last_name: Müller
  orcid: 0000-0003-1103-4073
- first_name: Adam
  full_name: Neuba, Adam
  last_name: Neuba
- first_name: Ulrich
  full_name: Flörke, Ulrich
  last_name: Flörke
- first_name: Gerald
  full_name: Henkel, Gerald
  last_name: Henkel
- first_name: Thomas D.
  full_name: Kühne, Thomas D.
  last_name: Kühne
- first_name: Matthias
  full_name: Bauer, Matthias
  id: '47241'
  last_name: Bauer
citation:
  ama: Müller P, Neuba A, Flörke U, Henkel G, Kühne TD, Bauer M. Experimental and
    Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy
    on Biomimetic Cu2S2 Complexes. <i>The Journal of Physical Chemistry A</i>. 2019:3575-3581.
    doi:<a href="https://doi.org/10.1021/acs.jpca.9b00463">10.1021/acs.jpca.9b00463</a>
  apa: Müller, P., Neuba, A., Flörke, U., Henkel, G., Kühne, T. D., &#38; Bauer, M.
    (2019). Experimental and Theoretical High Energy Resolution Hard X-ray Absorption
    and Emission Spectroscopy on Biomimetic Cu2S2 Complexes. <i>The Journal of Physical
    Chemistry A</i>, 3575–3581. <a href="https://doi.org/10.1021/acs.jpca.9b00463">https://doi.org/10.1021/acs.jpca.9b00463</a>
  bibtex: '@article{Müller_Neuba_Flörke_Henkel_Kühne_Bauer_2019, title={Experimental
    and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy
    on Biomimetic Cu2S2 Complexes}, DOI={<a href="https://doi.org/10.1021/acs.jpca.9b00463">10.1021/acs.jpca.9b00463</a>},
    journal={The Journal of Physical Chemistry A}, author={Müller, Patrick and Neuba,
    Adam and Flörke, Ulrich and Henkel, Gerald and Kühne, Thomas D. and Bauer, Matthias},
    year={2019}, pages={3575–3581} }'
  chicago: Müller, Patrick, Adam Neuba, Ulrich Flörke, Gerald Henkel, Thomas D. Kühne,
    and Matthias Bauer. “Experimental and Theoretical High Energy Resolution Hard
    X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.” <i>The
    Journal of Physical Chemistry A</i>, 2019, 3575–81. <a href="https://doi.org/10.1021/acs.jpca.9b00463">https://doi.org/10.1021/acs.jpca.9b00463</a>.
  ieee: P. Müller, A. Neuba, U. Flörke, G. Henkel, T. D. Kühne, and M. Bauer, “Experimental
    and Theoretical High Energy Resolution Hard X-ray Absorption and Emission Spectroscopy
    on Biomimetic Cu2S2 Complexes,” <i>The Journal of Physical Chemistry A</i>, pp.
    3575–3581, 2019.
  mla: Müller, Patrick, et al. “Experimental and Theoretical High Energy Resolution
    Hard X-Ray Absorption and Emission Spectroscopy on Biomimetic Cu2S2 Complexes.”
    <i>The Journal of Physical Chemistry A</i>, 2019, pp. 3575–81, doi:<a href="https://doi.org/10.1021/acs.jpca.9b00463">10.1021/acs.jpca.9b00463</a>.
  short: P. Müller, A. Neuba, U. Flörke, G. Henkel, T.D. Kühne, M. Bauer, The Journal
    of Physical Chemistry A (2019) 3575–3581.
date_created: 2020-03-23T10:58:15Z
date_updated: 2022-01-06T06:52:48Z
department:
- _id: '35'
- _id: '306'
- _id: '304'
doi: 10.1021/acs.jpca.9b00463
language:
- iso: eng
page: 3575-3581
project:
- _id: '52'
  name: Computing Resources Provided by the Paderborn Center for Parallel Computing
publication: The Journal of Physical Chemistry A
publication_identifier:
  issn:
  - 1089-5639
  - 1520-5215
publication_status: published
status: public
title: Experimental and Theoretical High Energy Resolution Hard X-ray Absorption and
  Emission Spectroscopy on Biomimetic Cu2S2 Complexes
type: journal_article
user_id: '54038'
year: '2019'
...