---
_id: '64000'
abstract:
- lang: eng
  text: Surface enhanced solid-state NMR by dynamic nuclear polarization (DNP SENS)
    enables the characterization of the inner-pore surface functionalization of porous
    etched ion-track membranes exhibiting low specific surface areas compared to typical
    SBA- or MCM-type mesoporous silica materials. The membranes were conformally coated
    with a 5 nm thin SiO2 layer by atomic layer deposition. This layer was subsequently
    modified by aminopropyl silane linkers that allow further functionalization via
    the terminal amine group. The results evidence that in principle DNP SENS is a
    capable tool to analyze more complex porous systems, e.g. bioinspired functional
    etched ion-track membranes down to the molecular level. These results are relevant
    also for single nanopore systems, for which a direct analysis of the channel surface
    functionalization is not feasible by classical characterization methods. The applicability
    of DNP SENS to complex porous systems requires the optimization of the sample
    preparation and measurement parameters.
author:
- first_name: B.
  full_name: Kumari, B.
  last_name: Kumari
- first_name: D.
  full_name: John, D.
  last_name: John
- first_name: P.
  full_name: Hoffmann, P.
  last_name: Hoffmann
- first_name: A.
  full_name: Spende, A.
  last_name: Spende
- first_name: M. E.
  full_name: Toimil-Molares, M. E.
  last_name: Toimil-Molares
- first_name: C.
  full_name: Trautmann, C.
  last_name: Trautmann
- first_name: C.
  full_name: Hess, C.
  last_name: Hess
- first_name: P.
  full_name: Ruff, P.
  last_name: Ruff
- first_name: M.
  full_name: Schulze, M.
  last_name: Schulze
- first_name: R.
  full_name: Stark, R.
  last_name: Stark
- first_name: G.
  full_name: Buntkowsky, G.
  last_name: Buntkowsky
- first_name: A.
  full_name: Andrieu-Brunsen, A.
  last_name: Andrieu-Brunsen
- first_name: Torsten
  full_name: Gutmann, Torsten
  id: '118165'
  last_name: Gutmann
citation:
  ama: Kumari B, John D, Hoffmann P, et al. Surface Enhanced DNP Assisted Solid-State
    NMR of Functionatized SiO2 Coated Potycarbonate Membranes. <i>Zeitschrift Fur
    Physikalische Chemie-International Journal of Research in Physical Chemistry &#38;
    Chemical Physics</i>. 2018;232(7-8):1173–1186. doi:<a href="https://doi.org/10.1515/zpch-2017-1032">10.1515/zpch-2017-1032</a>
  apa: Kumari, B., John, D., Hoffmann, P., Spende, A., Toimil-Molares, M. E., Trautmann,
    C., Hess, C., Ruff, P., Schulze, M., Stark, R., Buntkowsky, G., Andrieu-Brunsen,
    A., &#38; Gutmann, T. (2018). Surface Enhanced DNP Assisted Solid-State NMR of
    Functionatized SiO2 Coated Potycarbonate Membranes. <i>Zeitschrift Fur Physikalische
    Chemie-International Journal of Research in Physical Chemistry &#38; Chemical
    Physics</i>, <i>232</i>(7–8), 1173–1186. <a href="https://doi.org/10.1515/zpch-2017-1032">https://doi.org/10.1515/zpch-2017-1032</a>
  bibtex: '@article{Kumari_John_Hoffmann_Spende_Toimil-Molares_Trautmann_Hess_Ruff_Schulze_Stark_et
    al._2018, title={Surface Enhanced DNP Assisted Solid-State NMR of Functionatized
    SiO2 Coated Potycarbonate Membranes}, volume={232}, DOI={<a href="https://doi.org/10.1515/zpch-2017-1032">10.1515/zpch-2017-1032</a>},
    number={7–8}, journal={Zeitschrift Fur Physikalische Chemie-International Journal
    of Research in Physical Chemistry &#38; Chemical Physics}, author={Kumari, B.
    and John, D. and Hoffmann, P. and Spende, A. and Toimil-Molares, M. E. and Trautmann,
    C. and Hess, C. and Ruff, P. and Schulze, M. and Stark, R. and et al.}, year={2018},
    pages={1173–1186} }'
  chicago: 'Kumari, B., D. John, P. Hoffmann, A. Spende, M. E. Toimil-Molares, C.
    Trautmann, C. Hess, et al. “Surface Enhanced DNP Assisted Solid-State NMR of Functionatized
    SiO2 Coated Potycarbonate Membranes.” <i>Zeitschrift Fur Physikalische Chemie-International
    Journal of Research in Physical Chemistry &#38; Chemical Physics</i> 232, no.
    7–8 (2018): 1173–1186. <a href="https://doi.org/10.1515/zpch-2017-1032">https://doi.org/10.1515/zpch-2017-1032</a>.'
  ieee: 'B. Kumari <i>et al.</i>, “Surface Enhanced DNP Assisted Solid-State NMR of
    Functionatized SiO2 Coated Potycarbonate Membranes,” <i>Zeitschrift Fur Physikalische
    Chemie-International Journal of Research in Physical Chemistry &#38; Chemical
    Physics</i>, vol. 232, no. 7–8, pp. 1173–1186, 2018, doi: <a href="https://doi.org/10.1515/zpch-2017-1032">10.1515/zpch-2017-1032</a>.'
  mla: Kumari, B., et al. “Surface Enhanced DNP Assisted Solid-State NMR of Functionatized
    SiO2 Coated Potycarbonate Membranes.” <i>Zeitschrift Fur Physikalische Chemie-International
    Journal of Research in Physical Chemistry &#38; Chemical Physics</i>, vol. 232,
    no. 7–8, 2018, pp. 1173–1186, doi:<a href="https://doi.org/10.1515/zpch-2017-1032">10.1515/zpch-2017-1032</a>.
  short: B. Kumari, D. John, P. Hoffmann, A. Spende, M.E. Toimil-Molares, C. Trautmann,
    C. Hess, P. Ruff, M. Schulze, R. Stark, G. Buntkowsky, A. Andrieu-Brunsen, T.
    Gutmann, Zeitschrift Fur Physikalische Chemie-International Journal of Research
    in Physical Chemistry &#38; Chemical Physics 232 (2018) 1173–1186.
date_created: 2026-02-07T15:52:47Z
date_updated: 2026-02-17T16:15:45Z
doi: 10.1515/zpch-2017-1032
extern: '1'
intvolume: '       232'
issue: 7-8
language:
- iso: eng
page: 1173–1186
publication: Zeitschrift Fur Physikalische Chemie-International Journal of Research
  in Physical Chemistry & Chemical Physics
publication_identifier:
  issn:
  - 0942-9352
status: public
title: Surface Enhanced DNP Assisted Solid-State NMR of Functionatized SiO2 Coated
  Potycarbonate Membranes
type: journal_article
user_id: '100715'
volume: 232
year: '2018'
...
---
_id: '63928'
abstract:
- lang: eng
  text: A series of novel functionalized mesoporous silica-based materials with well-defined
    pore diameters, surface functionalization and surface morphology is synthesized
    by co-condensation or grafting techniques and characterized by solid-state NMR
    spectroscopy, DNP enhanced solid state-NMR and thermodynamic techniques. These
    materials are employed as host-systems for small-guest molecules like water, small
    alcohols, carbonic acids, small aromatic molecules, binary mixtures and others.
    The phase-behavior of these confined guests is studied by combinations of one
    dimensional solid-state NMR techniques (H-1 MAS, H-2-line shape analysis, C-13
    CPMAS) and two-dimensional correlation experiments like H-1-Si-29- solid-state
    HETCOR.
author:
- first_name: M.
  full_name: Brodrecht, M.
  last_name: Brodrecht
- first_name: B.
  full_name: Kumari, B.
  last_name: Kumari
- first_name: H.
  full_name: Breitzke, H.
  last_name: Breitzke
- first_name: Torsten
  full_name: Gutmann, Torsten
  id: '118165'
  last_name: Gutmann
- first_name: G.
  full_name: Buntkowsky, G.
  last_name: Buntkowsky
citation:
  ama: Brodrecht M, Kumari B, Breitzke H, Gutmann T, Buntkowsky G. Chemically Modified
    Silica Materials as Model Systems for the Characterization of Water-Surface Interactions.
    <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical
    Chemistry &#38; Chemical Physics</i>. 2018;232(7-8):1127–1146. doi:<a href="https://doi.org/10.1515/zpch-2017-1059">10.1515/zpch-2017-1059</a>
  apa: Brodrecht, M., Kumari, B., Breitzke, H., Gutmann, T., &#38; Buntkowsky, G.
    (2018). Chemically Modified Silica Materials as Model Systems for the Characterization
    of Water-Surface Interactions. <i>Zeitschrift Fur Physikalische Chemie-International
    Journal of Research in Physical Chemistry &#38; Chemical Physics</i>, <i>232</i>(7–8),
    1127–1146. <a href="https://doi.org/10.1515/zpch-2017-1059">https://doi.org/10.1515/zpch-2017-1059</a>
  bibtex: '@article{Brodrecht_Kumari_Breitzke_Gutmann_Buntkowsky_2018, title={Chemically
    Modified Silica Materials as Model Systems for the Characterization of Water-Surface
    Interactions}, volume={232}, DOI={<a href="https://doi.org/10.1515/zpch-2017-1059">10.1515/zpch-2017-1059</a>},
    number={7–8}, journal={Zeitschrift Fur Physikalische Chemie-International Journal
    of Research in Physical Chemistry &#38; Chemical Physics}, author={Brodrecht,
    M. and Kumari, B. and Breitzke, H. and Gutmann, Torsten and Buntkowsky, G.}, year={2018},
    pages={1127–1146} }'
  chicago: 'Brodrecht, M., B. Kumari, H. Breitzke, Torsten Gutmann, and G. Buntkowsky.
    “Chemically Modified Silica Materials as Model Systems for the Characterization
    of Water-Surface Interactions.” <i>Zeitschrift Fur Physikalische Chemie-International
    Journal of Research in Physical Chemistry &#38; Chemical Physics</i> 232, no.
    7–8 (2018): 1127–1146. <a href="https://doi.org/10.1515/zpch-2017-1059">https://doi.org/10.1515/zpch-2017-1059</a>.'
  ieee: 'M. Brodrecht, B. Kumari, H. Breitzke, T. Gutmann, and G. Buntkowsky, “Chemically
    Modified Silica Materials as Model Systems for the Characterization of Water-Surface
    Interactions,” <i>Zeitschrift Fur Physikalische Chemie-International Journal of
    Research in Physical Chemistry &#38; Chemical Physics</i>, vol. 232, no. 7–8,
    pp. 1127–1146, 2018, doi: <a href="https://doi.org/10.1515/zpch-2017-1059">10.1515/zpch-2017-1059</a>.'
  mla: Brodrecht, M., et al. “Chemically Modified Silica Materials as Model Systems
    for the Characterization of Water-Surface Interactions.” <i>Zeitschrift Fur Physikalische
    Chemie-International Journal of Research in Physical Chemistry &#38; Chemical
    Physics</i>, vol. 232, no. 7–8, 2018, pp. 1127–1146, doi:<a href="https://doi.org/10.1515/zpch-2017-1059">10.1515/zpch-2017-1059</a>.
  short: M. Brodrecht, B. Kumari, H. Breitzke, T. Gutmann, G. Buntkowsky, Zeitschrift
    Fur Physikalische Chemie-International Journal of Research in Physical Chemistry
    &#38; Chemical Physics 232 (2018) 1127–1146.
date_created: 2026-02-07T09:00:34Z
date_updated: 2026-02-17T16:19:09Z
doi: 10.1515/zpch-2017-1059
extern: '1'
intvolume: '       232'
issue: 7-8
language:
- iso: eng
page: 1127–1146
publication: Zeitschrift Fur Physikalische Chemie-International Journal of Research
  in Physical Chemistry & Chemical Physics
publication_identifier:
  issn:
  - 0942-9352
status: public
title: Chemically Modified Silica Materials as Model Systems for the Characterization
  of Water-Surface Interactions
type: journal_article
user_id: '100715'
volume: 232
year: '2018'
...
---
_id: '63956'
abstract:
- lang: eng
  text: The synthesis of novel robust and stable iridium-based immobilized catalysts
    on silica-polymer hybrid materials (Si-PB-Ir) is described. These catalysts are
    characterized by a combination of 1D P-31 CP-MAS and 2D P-31-H-1 HETCOR and J-resolved
    multinuclear solid state NMR experiments. Different binding situations such as
    singly and multiply coordinated phosphines are identified. Density functional
    theory (DFT) calculations are performed to corroborate the interpretation of the
    experimental NMR data, in order to propose a structural model of the heterogenized
    catalysts. Finally, the catalytic activity of the Si-PB-Ir catalysts is investigated
    for the hydrogenation of styrene employing para-enriched hydrogen gas.
author:
- first_name: Torsten
  full_name: Gutmann, Torsten
  id: '118165'
  last_name: Gutmann
- first_name: S.
  full_name: Alkhagani, S.
  last_name: Alkhagani
- first_name: N.
  full_name: Rothermel, N.
  last_name: Rothermel
- first_name: H. H.
  full_name: Limbach, H. H.
  last_name: Limbach
- first_name: H.
  full_name: Breitzke, H.
  last_name: Breitzke
- first_name: G.
  full_name: Buntkowsky, G.
  last_name: Buntkowsky
citation:
  ama: Gutmann T, Alkhagani S, Rothermel N, Limbach HH, Breitzke H, Buntkowsky G.
    P-31-Solid-State NMR Characterization and Catalytic Hydrogenation Tests of Novel
    heterogenized Iridium-Catalysts. <i>Zeitschrift Fur Physikalische Chemie-International
    Journal of Research in Physical Chemistry &#38; Chemical Physics</i>. 2017;231(3):653–669.
    doi:<a href="https://doi.org/10.1515/zpch-2016-0837">10.1515/zpch-2016-0837</a>
  apa: Gutmann, T., Alkhagani, S., Rothermel, N., Limbach, H. H., Breitzke, H., &#38;
    Buntkowsky, G. (2017). P-31-Solid-State NMR Characterization and Catalytic Hydrogenation
    Tests of Novel heterogenized Iridium-Catalysts. <i>Zeitschrift Fur Physikalische
    Chemie-International Journal of Research in Physical Chemistry &#38; Chemical
    Physics</i>, <i>231</i>(3), 653–669. <a href="https://doi.org/10.1515/zpch-2016-0837">https://doi.org/10.1515/zpch-2016-0837</a>
  bibtex: '@article{Gutmann_Alkhagani_Rothermel_Limbach_Breitzke_Buntkowsky_2017,
    title={P-31-Solid-State NMR Characterization and Catalytic Hydrogenation Tests
    of Novel heterogenized Iridium-Catalysts}, volume={231}, DOI={<a href="https://doi.org/10.1515/zpch-2016-0837">10.1515/zpch-2016-0837</a>},
    number={3}, journal={Zeitschrift Fur Physikalische Chemie-International Journal
    of Research in Physical Chemistry &#38; Chemical Physics}, author={Gutmann, Torsten
    and Alkhagani, S. and Rothermel, N. and Limbach, H. H. and Breitzke, H. and Buntkowsky,
    G.}, year={2017}, pages={653–669} }'
  chicago: 'Gutmann, Torsten, S. Alkhagani, N. Rothermel, H. H. Limbach, H. Breitzke,
    and G. Buntkowsky. “P-31-Solid-State NMR Characterization and Catalytic Hydrogenation
    Tests of Novel Heterogenized Iridium-Catalysts.” <i>Zeitschrift Fur Physikalische
    Chemie-International Journal of Research in Physical Chemistry &#38; Chemical
    Physics</i> 231, no. 3 (2017): 653–669. <a href="https://doi.org/10.1515/zpch-2016-0837">https://doi.org/10.1515/zpch-2016-0837</a>.'
  ieee: 'T. Gutmann, S. Alkhagani, N. Rothermel, H. H. Limbach, H. Breitzke, and G.
    Buntkowsky, “P-31-Solid-State NMR Characterization and Catalytic Hydrogenation
    Tests of Novel heterogenized Iridium-Catalysts,” <i>Zeitschrift Fur Physikalische
    Chemie-International Journal of Research in Physical Chemistry &#38; Chemical
    Physics</i>, vol. 231, no. 3, pp. 653–669, 2017, doi: <a href="https://doi.org/10.1515/zpch-2016-0837">10.1515/zpch-2016-0837</a>.'
  mla: Gutmann, Torsten, et al. “P-31-Solid-State NMR Characterization and Catalytic
    Hydrogenation Tests of Novel Heterogenized Iridium-Catalysts.” <i>Zeitschrift
    Fur Physikalische Chemie-International Journal of Research in Physical Chemistry
    &#38; Chemical Physics</i>, vol. 231, no. 3, 2017, pp. 653–669, doi:<a href="https://doi.org/10.1515/zpch-2016-0837">10.1515/zpch-2016-0837</a>.
  short: T. Gutmann, S. Alkhagani, N. Rothermel, H.H. Limbach, H. Breitzke, G. Buntkowsky,
    Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical
    Chemistry &#38; Chemical Physics 231 (2017) 653–669.
date_created: 2026-02-07T15:35:41Z
date_updated: 2026-02-17T16:18:04Z
doi: 10.1515/zpch-2016-0837
extern: '1'
intvolume: '       231'
issue: '3'
keyword:
- Chemistry
- dynamic nuclear-polarization
- solid-state nmr
- DFT
- heterogeneous catalysis
- hydrido complexes
- hydrogenation
- immobilized catalyst
- inorganic hybrid
- iridium
- materials
- mesoporous
- molecular-orbital methods
- PHIP
- phosphine complexes
- reusable catalysts
- silica
- solid-state-NMR
- wilkinsons catalyst
language:
- iso: eng
page: 653–669
publication: Zeitschrift Fur Physikalische Chemie-International Journal of Research
  in Physical Chemistry & Chemical Physics
publication_identifier:
  issn:
  - 0942-9352
status: public
title: P-31-Solid-State NMR Characterization and Catalytic Hydrogenation Tests of
  Novel heterogenized Iridium-Catalysts
type: journal_article
user_id: '100715'
volume: 231
year: '2017'
...
---
_id: '41211'
abstract:
- lang: eng
  text: "A multiple scattering extended X-ray absorption fine structure (EXAFS)\r\nanalysis
    of Ti(acac)<jats:sub>2</jats:sub>Cl<jats:sub>2</jats:sub> is presented. With such
    an approach\r\nthe configuration of the ligands in this complex can be identified
    due\r\nto the different multiple scattering events in the <jats:italic>cis</jats:italic>-
    and\r\n<jats:italic>trans</jats:italic>-configuration. A thorough evaluation of
    the effects of\r\nthe different multiple scattering parameters (effective scattering\r\npath,
    scattering order, number of scattering atoms) in combination\r\nwith the input
    structure is presented that reveals a complicated\r\ncorrelation between these
    parameters which could lead to wrong results\r\nwith respect to the determined
    configuration. Finally, the optimal\r\nprocedure for this particular purpose is
    defined and described."
author:
- first_name: Matthias
  full_name: Bauer, Matthias
  id: '47241'
  last_name: Bauer
  orcid: 0000-0002-9294-6076
citation:
  ama: 'Bauer M. Configuration Determination of Transition Metal Complexes by Multiple
    Scattering EXAFS Analysis: A Case Study. <i>Zeitschrift für Physikalische Chemie</i>.
    2014;228(10-12):1077-1088. doi:<a href="https://doi.org/10.1515/zpch-2014-0623">10.1515/zpch-2014-0623</a>'
  apa: 'Bauer, M. (2014). Configuration Determination of Transition Metal Complexes
    by Multiple Scattering EXAFS Analysis: A Case Study. <i>Zeitschrift Für Physikalische
    Chemie</i>, <i>228</i>(10–12), 1077–1088. <a href="https://doi.org/10.1515/zpch-2014-0623">https://doi.org/10.1515/zpch-2014-0623</a>'
  bibtex: '@article{Bauer_2014, title={Configuration Determination of Transition Metal
    Complexes by Multiple Scattering EXAFS Analysis: A Case Study}, volume={228},
    DOI={<a href="https://doi.org/10.1515/zpch-2014-0623">10.1515/zpch-2014-0623</a>},
    number={10–12}, journal={Zeitschrift für Physikalische Chemie}, publisher={Walter
    de Gruyter GmbH}, author={Bauer, Matthias}, year={2014}, pages={1077–1088} }'
  chicago: 'Bauer, Matthias. “Configuration Determination of Transition Metal Complexes
    by Multiple Scattering EXAFS Analysis: A Case Study.” <i>Zeitschrift Für Physikalische
    Chemie</i> 228, no. 10–12 (2014): 1077–88. <a href="https://doi.org/10.1515/zpch-2014-0623">https://doi.org/10.1515/zpch-2014-0623</a>.'
  ieee: 'M. Bauer, “Configuration Determination of Transition Metal Complexes by Multiple
    Scattering EXAFS Analysis: A Case Study,” <i>Zeitschrift für Physikalische Chemie</i>,
    vol. 228, no. 10–12, pp. 1077–1088, 2014, doi: <a href="https://doi.org/10.1515/zpch-2014-0623">10.1515/zpch-2014-0623</a>.'
  mla: 'Bauer, Matthias. “Configuration Determination of Transition Metal Complexes
    by Multiple Scattering EXAFS Analysis: A Case Study.” <i>Zeitschrift Für Physikalische
    Chemie</i>, vol. 228, no. 10–12, Walter de Gruyter GmbH, 2014, pp. 1077–88, doi:<a
    href="https://doi.org/10.1515/zpch-2014-0623">10.1515/zpch-2014-0623</a>.'
  short: M. Bauer, Zeitschrift Für Physikalische Chemie 228 (2014) 1077–1088.
date_created: 2023-01-31T14:32:43Z
date_updated: 2023-01-31T14:39:50Z
department:
- _id: '306'
doi: 10.1515/zpch-2014-0623
intvolume: '       228'
issue: 10-12
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
page: 1077-1088
publication: Zeitschrift für Physikalische Chemie
publication_identifier:
  issn:
  - 0942-9352
  - 2196-7156
publication_status: published
publisher: Walter de Gruyter GmbH
status: public
title: 'Configuration Determination of Transition Metal Complexes by Multiple Scattering
  EXAFS Analysis: A Case Study'
type: journal_article
user_id: '48467'
volume: 228
year: '2014'
...
---
_id: '35341'
abstract:
- lang: eng
  text: "<jats:title>Abstract</jats:title>\r\n               <jats:p>Flow fields and
    shear-induced structures in the lamellar (L<jats:sub>\r\n                     <jats:italic>α</jats:italic>\r\n
    \                 </jats:sub>) phase of the system triethylene glycol mono <jats:italic>n</jats:italic>-decyl
    ether (C<jats:sub>10</jats:sub>E<jats:sub>3</jats:sub>)/water were investigated
    by NMR velocimetry, diffusometry, and <jats:italic />\r\n                  <jats:sup>2</jats:sup>\r\n
    \                 <jats:italic />H NMR spectroscopy. The transformation from multilamellar
    vesicles (MLVs) to aligned planar lamellae is accompanied by a transient gradient
    shear banding. A high-shear-rate band of aligned lamellae forms next to the moving
    inner wall of the cylindrical Couette shear cell while a low-shear-rate band of
    the initial MLV structure remains close to the outer stationary wall. The band
    of layers grows at the expense of the band of MLVs until the transformation is
    completed. This process scales with the applied strain. Wall slip is a characteristic
    of the MLV state, while aligned layers show no deviation from Newtonian flow.
    The homogeneous nature of the opposite transformation from well aligned layers
    to MLVs <jats:italic>via</jats:italic> an intermediate structure resembling undulated
    multilamellar cylinders is confirmed. The strain dependence of this transformation
    appears to be independent of temperature. The shear diagram, which represents
    the shear-induced structures as a function of temperature and shear rate, contains
    a transition region between stable layers and stable MLVs. The steady-state structures
    in the transition region show a continuous change from layer-like at high temperature
    to MLV-like at lower temperature. These structures are homogeneous on a length
    scale above a few micrometers.</jats:p>"
article_type: original
author:
- first_name: Bruno
  full_name: Medronho, Bruno
  last_name: Medronho
- first_name: Ulf
  full_name: Olsson, Ulf
  last_name: Olsson
- first_name: Claudia
  full_name: Schmidt, Claudia
  id: '466'
  last_name: Schmidt
  orcid: 0000-0003-3179-9997
- first_name: Petrik
  full_name: Galvosas, Petrik
  last_name: Galvosas
citation:
  ama: Medronho B, Olsson U, Schmidt C, Galvosas P. Transient and Steady-State Shear
    Banding in a Lamellar Phase as Studied by Rheo-NMR. <i>Zeitschrift für Physikalische
    Chemie</i>. 2012;226(11-12):1293-1314. doi:<a href="https://doi.org/10.1524/zpch.2012.0313">10.1524/zpch.2012.0313</a>
  apa: Medronho, B., Olsson, U., Schmidt, C., &#38; Galvosas, P. (2012). Transient
    and Steady-State Shear Banding in a Lamellar Phase as Studied by Rheo-NMR. <i>Zeitschrift
    Für Physikalische Chemie</i>, <i>226</i>(11–12), 1293–1314. <a href="https://doi.org/10.1524/zpch.2012.0313">https://doi.org/10.1524/zpch.2012.0313</a>
  bibtex: '@article{Medronho_Olsson_Schmidt_Galvosas_2012, title={Transient and Steady-State
    Shear Banding in a Lamellar Phase as Studied by Rheo-NMR}, volume={226}, DOI={<a
    href="https://doi.org/10.1524/zpch.2012.0313">10.1524/zpch.2012.0313</a>}, number={11–12},
    journal={Zeitschrift für Physikalische Chemie}, publisher={Walter de Gruyter GmbH},
    author={Medronho, Bruno and Olsson, Ulf and Schmidt, Claudia and Galvosas, Petrik},
    year={2012}, pages={1293–1314} }'
  chicago: 'Medronho, Bruno, Ulf Olsson, Claudia Schmidt, and Petrik Galvosas. “Transient
    and Steady-State Shear Banding in a Lamellar Phase as Studied by Rheo-NMR.” <i>Zeitschrift
    Für Physikalische Chemie</i> 226, no. 11–12 (2012): 1293–1314. <a href="https://doi.org/10.1524/zpch.2012.0313">https://doi.org/10.1524/zpch.2012.0313</a>.'
  ieee: 'B. Medronho, U. Olsson, C. Schmidt, and P. Galvosas, “Transient and Steady-State
    Shear Banding in a Lamellar Phase as Studied by Rheo-NMR,” <i>Zeitschrift für
    Physikalische Chemie</i>, vol. 226, no. 11–12, pp. 1293–1314, 2012, doi: <a href="https://doi.org/10.1524/zpch.2012.0313">10.1524/zpch.2012.0313</a>.'
  mla: Medronho, Bruno, et al. “Transient and Steady-State Shear Banding in a Lamellar
    Phase as Studied by Rheo-NMR.” <i>Zeitschrift Für Physikalische Chemie</i>, vol.
    226, no. 11–12, Walter de Gruyter GmbH, 2012, pp. 1293–314, doi:<a href="https://doi.org/10.1524/zpch.2012.0313">10.1524/zpch.2012.0313</a>.
  short: B. Medronho, U. Olsson, C. Schmidt, P. Galvosas, Zeitschrift Für Physikalische
    Chemie 226 (2012) 1293–1314.
date_created: 2023-01-06T13:08:15Z
date_updated: 2023-01-07T10:43:42Z
department:
- _id: '2'
- _id: '315'
doi: 10.1524/zpch.2012.0313
intvolume: '       226'
issue: 11-12
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
page: 1293-1314
publication: Zeitschrift für Physikalische Chemie
publication_identifier:
  issn:
  - 2196-7156
  - 0942-9352
publication_status: published
publisher: Walter de Gruyter GmbH
quality_controlled: '1'
status: public
title: Transient and Steady-State Shear Banding in a Lamellar Phase as Studied by
  Rheo-NMR
type: journal_article
user_id: '466'
volume: 226
year: '2012'
...
---
_id: '41983'
abstract:
- lang: eng
  text: <jats:title>Abstract</jats:title><jats:p>The present work is a comparative
    study on the scattering behaviour of hollow and filled rectangular parallelepipeds.
    Comparison is based on the model formfactors of rectangular parallelepipeds, which
    cover the entire regime of variable wall thickness. The entire regime of wall
    thicknesses has been made available by the present work, which completed the set
    of formulas by calculating the formfactor for the limit of hollow parallelepipeds
    with infinitely thin walls, which was still lacking. The formfactors are expressed
    as a function of the momentum transfer<jats:italic>q</jats:italic>. Discrimination
    between massive and hollow structures by means of the<jats:italic>q</jats:italic>-dependent
    scattering data<jats:italic>SF(q)</jats:italic>gets possible once the Guinier
    radius and the particle volume can be established at the lower limit of<jats:italic>q</jats:italic>or
    a power law of<jats:italic>SF(q)</jats:italic>∼<jats:italic>q</jats:italic><jats:sup><jats:italic>α</jats:italic></jats:sup>can
    be extracted towards large<jats:italic>q</jats:italic>. Whereas the former requires
    extrapolation of the scattering data to<jats:italic>q</jats:italic>= 0 with high
    accuracy, the latter needs experiments over a very broad<jats:italic>q</jats:italic>-regime.
    If experimental data is restricted to a<jats:italic>q</jats:italic>-regime which
    includes only the first peak in a Kratky representation of<jats:italic>q</jats:italic><jats:sup>2</jats:sup><jats:italic>SF(q)</jats:italic><jats:italic>vs.</jats:italic><jats:italic>q</jats:italic>without
    giving way to an accurate extrapolation to<jats:italic>q</jats:italic>= 0 nor
    to a clear power law in<jats:italic>q</jats:italic>, discrimination between a
    hollow and a massive structure gets extremely difficult. Yet, the effect of anisometry
    is striking and enables extraction of a crude guess of the degree of anisometry
    already from the first Kratky peak. This could be achieved by introducing a dimensionless
    parameter established from the width and location of the first Kratky peak.</jats:p>
author:
- first_name: Roman
  full_name: Nayuk, Roman
  last_name: Nayuk
- first_name: Klaus
  full_name: Huber, Klaus
  id: '237'
  last_name: Huber
citation:
  ama: Nayuk R, Huber K. Formfactors of Hollow and Massive Rectangular Parallelepipeds
    at Variable Degree of Anisometry. <i>Zeitschrift für Physikalische Chemie</i>.
    2012;226(7-8):837-854. doi:<a href="https://doi.org/10.1524/zpch.2012.0257">10.1524/zpch.2012.0257</a>
  apa: Nayuk, R., &#38; Huber, K. (2012). Formfactors of Hollow and Massive Rectangular
    Parallelepipeds at Variable Degree of Anisometry. <i>Zeitschrift Für Physikalische
    Chemie</i>, <i>226</i>(7–8), 837–854. <a href="https://doi.org/10.1524/zpch.2012.0257">https://doi.org/10.1524/zpch.2012.0257</a>
  bibtex: '@article{Nayuk_Huber_2012, title={Formfactors of Hollow and Massive Rectangular
    Parallelepipeds at Variable Degree of Anisometry}, volume={226}, DOI={<a href="https://doi.org/10.1524/zpch.2012.0257">10.1524/zpch.2012.0257</a>},
    number={7–8}, journal={Zeitschrift für Physikalische Chemie}, publisher={Walter
    de Gruyter GmbH}, author={Nayuk, Roman and Huber, Klaus}, year={2012}, pages={837–854}
    }'
  chicago: 'Nayuk, Roman, and Klaus Huber. “Formfactors of Hollow and Massive Rectangular
    Parallelepipeds at Variable Degree of Anisometry.” <i>Zeitschrift Für Physikalische
    Chemie</i> 226, no. 7–8 (2012): 837–54. <a href="https://doi.org/10.1524/zpch.2012.0257">https://doi.org/10.1524/zpch.2012.0257</a>.'
  ieee: 'R. Nayuk and K. Huber, “Formfactors of Hollow and Massive Rectangular Parallelepipeds
    at Variable Degree of Anisometry,” <i>Zeitschrift für Physikalische Chemie</i>,
    vol. 226, no. 7–8, pp. 837–854, 2012, doi: <a href="https://doi.org/10.1524/zpch.2012.0257">10.1524/zpch.2012.0257</a>.'
  mla: Nayuk, Roman, and Klaus Huber. “Formfactors of Hollow and Massive Rectangular
    Parallelepipeds at Variable Degree of Anisometry.” <i>Zeitschrift Für Physikalische
    Chemie</i>, vol. 226, no. 7–8, Walter de Gruyter GmbH, 2012, pp. 837–54, doi:<a
    href="https://doi.org/10.1524/zpch.2012.0257">10.1524/zpch.2012.0257</a>.
  short: R. Nayuk, K. Huber, Zeitschrift Für Physikalische Chemie 226 (2012) 837–854.
date_created: 2023-02-10T14:24:02Z
date_updated: 2023-02-10T14:24:25Z
department:
- _id: '314'
doi: 10.1524/zpch.2012.0257
intvolume: '       226'
issue: 7-8
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
page: 837-854
publication: Zeitschrift für Physikalische Chemie
publication_identifier:
  issn:
  - 2196-7156
  - 0942-9352
publication_status: published
publisher: Walter de Gruyter GmbH
status: public
title: Formfactors of Hollow and Massive Rectangular Parallelepipeds at Variable Degree
  of Anisometry
type: journal_article
user_id: '237'
volume: 226
year: '2012'
...
---
_id: '18557'
abstract:
- lang: eng
  text: We describe the software package SPEX, which allows first-principles calculations
    of quasiparticle and collective electronic excitations in solids using techniques
    from many-body perturbation theory. The implementation is based on the full-potential
    linearized augmented-plane-wave (FLAPW) method, which treats core and valence
    electrons on an equal footing and can be applied to a wide range of materials,
    including transition metals and rare earths. After a discussion of essential features
    that contribute to the high numerical efficiency of the code, we present illustrative
    results for quasiparticle band structures calculated within the GW approximation
    for the electronic self-energy, electron-energy-loss spectra with inter- and intraband
    transitions as well as local-field effects, and spin-wave spectra of itinerant
    ferromagnets. In all cases the inclusion of many-body correlation terms leads
    to very good quantitative agreement with experimental spectroscopies.
article_type: original
author:
- first_name: Arno
  full_name: Schindlmayr, Arno
  id: '458'
  last_name: Schindlmayr
  orcid: 0000-0002-4855-071X
- first_name: Christoph
  full_name: Friedrich, Christoph
  last_name: Friedrich
- first_name: Ersoy
  full_name: Şaşıoğlu, Ersoy
  last_name: Şaşıoğlu
- first_name: Stefan
  full_name: Blügel, Stefan
  last_name: Blügel
citation:
  ama: Schindlmayr A, Friedrich C, Şaşıoğlu E, Blügel S. First-principles calculation
    of electronic excitations in solids with SPEX. <i>Zeitschrift für Physikalische
    Chemie</i>. 2010;224(3-4):357-368. doi:<a href="https://doi.org/10.1524/zpch.2010.6110">10.1524/zpch.2010.6110</a>
  apa: Schindlmayr, A., Friedrich, C., Şaşıoğlu, E., &#38; Blügel, S. (2010). First-principles
    calculation of electronic excitations in solids with SPEX. <i>Zeitschrift Für
    Physikalische Chemie</i>, <i>224</i>(3–4), 357–368. <a href="https://doi.org/10.1524/zpch.2010.6110">https://doi.org/10.1524/zpch.2010.6110</a>
  bibtex: '@article{Schindlmayr_Friedrich_Şaşıoğlu_Blügel_2010, title={First-principles
    calculation of electronic excitations in solids with SPEX}, volume={224}, DOI={<a
    href="https://doi.org/10.1524/zpch.2010.6110">10.1524/zpch.2010.6110</a>}, number={3–4},
    journal={Zeitschrift für Physikalische Chemie}, publisher={Oldenbourg}, author={Schindlmayr,
    Arno and Friedrich, Christoph and Şaşıoğlu, Ersoy and Blügel, Stefan}, year={2010},
    pages={357–368} }'
  chicago: 'Schindlmayr, Arno, Christoph Friedrich, Ersoy Şaşıoğlu, and Stefan Blügel.
    “First-Principles Calculation of Electronic Excitations in Solids with SPEX.”
    <i>Zeitschrift Für Physikalische Chemie</i> 224, no. 3–4 (2010): 357–68. <a href="https://doi.org/10.1524/zpch.2010.6110">https://doi.org/10.1524/zpch.2010.6110</a>.'
  ieee: 'A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, and S. Blügel, “First-principles
    calculation of electronic excitations in solids with SPEX,” <i>Zeitschrift für
    Physikalische Chemie</i>, vol. 224, no. 3–4, pp. 357–368, 2010, doi: <a href="https://doi.org/10.1524/zpch.2010.6110">10.1524/zpch.2010.6110</a>.'
  mla: Schindlmayr, Arno, et al. “First-Principles Calculation of Electronic Excitations
    in Solids with SPEX.” <i>Zeitschrift Für Physikalische Chemie</i>, vol. 224, no.
    3–4, Oldenbourg, 2010, pp. 357–68, doi:<a href="https://doi.org/10.1524/zpch.2010.6110">10.1524/zpch.2010.6110</a>.
  short: A. Schindlmayr, C. Friedrich, E. Şaşıoğlu, S. Blügel, Zeitschrift Für Physikalische
    Chemie 224 (2010) 357–368.
date_created: 2020-08-28T11:20:50Z
date_updated: 2025-12-16T11:09:01Z
ddc:
- '530'
department:
- _id: '296'
- _id: '35'
- _id: '15'
- _id: '170'
- _id: '230'
doi: 10.1524/zpch.2010.6110
external_id:
  arxiv:
  - '1110.1596'
  isi:
  - '000281124800006'
file:
- access_level: closed
  content_type: application/pdf
  creator: schindlm
  date_created: 2020-08-28T14:34:10Z
  date_updated: 2020-08-30T15:04:39Z
  description: © 2010 Oldenbourg Wissenschaftsverlag, München
  file_id: '18581'
  file_name: zpch.2010.6110.pdf
  file_size: 912086
  relation: main_file
  title: First-principles calculation of electronic excitations in solids with SPEX
file_date_updated: 2020-08-30T15:04:39Z
has_accepted_license: '1'
intvolume: '       224'
isi: '1'
issue: 3-4
language:
- iso: eng
page: 357-368
publication: Zeitschrift für Physikalische Chemie
publication_identifier:
  eissn:
  - 2196-7156
  issn:
  - 0942-9352
publication_status: published
publisher: Oldenbourg
quality_controlled: '1'
status: public
title: First-principles calculation of electronic excitations in solids with SPEX
type: journal_article
user_id: '16199'
volume: 224
year: '2010'
...
---
_id: '41274'
abstract:
- lang: eng
  text: "<jats:title>Abstract</jats:title>\r\n               <jats:p>Yttrium methoxyethoxide
    Y(OEtOMe)<jats:sub>3</jats:sub> is an important precursor for the sol-gel preparation
    of Y<jats:sub>2</jats:sub>O<jats:sub>3</jats:sub>-containing materials. Its aggregation
    degree and the clusters, formed in solution of 2-methoxyethanol and modified by
    the         ligands Hacac, <jats:sup>\r\n                     <jats:italic>i</jats:italic>\r\n
    \                 </jats:sup>PrOH and THF are studied by means of EXAFS spectroscopy.
    The cluster geometries of the formed complexes deviate from the well-known         cyclic
    decameric structure of the crystalline solid Y(OEtOMe)<jats:sub>3</jats:sub>.
    A pentanuclear square-pyramidal framework, which was found for Y(OEtOMe)<jats:sub>3</jats:sub>,
    dissolved in 2-methoxyethanol in a previous study, is confirmed by a detailed
    discussion of the structural EXAFS parameters.         While the addition of the
    Lewis bases <jats:sup>\r\n                     <jats:italic>i</jats:italic>\r\n
    \                 </jats:sup>PrOH and THF does not change the aggregation degree
    and short range order of Y(OEtOMe)<jats:sub>3</jats:sub> in solution, chelating
    Hacac causes a stepwise degradation of the original pentameric metal framework.
    Details of the degradation         pathway as deduced from the EXAFS results are
    given, which could not be achieved by any other spectroscopic method so far.         The
    yttrium coordination number and third cumulants, which are necessary to account
    for asymmetry in the individual shells,         are used in order to identify
    structural changes of the samples in comparison with the initially formed Y<jats:sub>5</jats:sub>-complex.</jats:p>"
author:
- first_name: Matthias
  full_name: Bauer, Matthias
  id: '47241'
  last_name: Bauer
  orcid: 0000-0002-9294-6076
- first_name: Helmut
  full_name: Bertagnolli, Helmut
  last_name: Bertagnolli
citation:
  ama: 'Bauer M, Bertagnolli H. Alkoxide Clusters in Solution: An EXAFS Study of the
    Example Y(OEtOMe)<sub>3</sub> and the Degradation Induced by Structural Modifiers.
    <i>Zeitschrift für Physikalische Chemie</i>. 2009;223(8):877-893. doi:<a href="https://doi.org/10.1524/zpch.2009.5474">10.1524/zpch.2009.5474</a>'
  apa: 'Bauer, M., &#38; Bertagnolli, H. (2009). Alkoxide Clusters in Solution: An
    EXAFS Study of the Example Y(OEtOMe)<sub>3</sub> and the Degradation Induced by
    Structural Modifiers. <i>Zeitschrift Für Physikalische Chemie</i>, <i>223</i>(8),
    877–893. <a href="https://doi.org/10.1524/zpch.2009.5474">https://doi.org/10.1524/zpch.2009.5474</a>'
  bibtex: '@article{Bauer_Bertagnolli_2009, title={Alkoxide Clusters in Solution:
    An EXAFS Study of the Example Y(OEtOMe)<sub>3</sub> and the Degradation Induced
    by Structural Modifiers}, volume={223}, DOI={<a href="https://doi.org/10.1524/zpch.2009.5474">10.1524/zpch.2009.5474</a>},
    number={8}, journal={Zeitschrift für Physikalische Chemie}, publisher={Walter
    de Gruyter GmbH}, author={Bauer, Matthias and Bertagnolli, Helmut}, year={2009},
    pages={877–893} }'
  chicago: 'Bauer, Matthias, and Helmut Bertagnolli. “Alkoxide Clusters in Solution:
    An EXAFS Study of the Example Y(OEtOMe)<sub>3</sub> and the Degradation Induced
    by Structural Modifiers.” <i>Zeitschrift Für Physikalische Chemie</i> 223, no.
    8 (2009): 877–93. <a href="https://doi.org/10.1524/zpch.2009.5474">https://doi.org/10.1524/zpch.2009.5474</a>.'
  ieee: 'M. Bauer and H. Bertagnolli, “Alkoxide Clusters in Solution: An EXAFS Study
    of the Example Y(OEtOMe)<sub>3</sub> and the Degradation Induced by Structural
    Modifiers,” <i>Zeitschrift für Physikalische Chemie</i>, vol. 223, no. 8, pp.
    877–893, 2009, doi: <a href="https://doi.org/10.1524/zpch.2009.5474">10.1524/zpch.2009.5474</a>.'
  mla: 'Bauer, Matthias, and Helmut Bertagnolli. “Alkoxide Clusters in Solution: An
    EXAFS Study of the Example Y(OEtOMe)<sub>3</sub> and the Degradation Induced by
    Structural Modifiers.” <i>Zeitschrift Für Physikalische Chemie</i>, vol. 223,
    no. 8, Walter de Gruyter GmbH, 2009, pp. 877–93, doi:<a href="https://doi.org/10.1524/zpch.2009.5474">10.1524/zpch.2009.5474</a>.'
  short: M. Bauer, H. Bertagnolli, Zeitschrift Für Physikalische Chemie 223 (2009)
    877–893.
date_created: 2023-01-31T15:06:37Z
date_updated: 2023-01-31T15:06:43Z
department:
- _id: '306'
doi: 10.1524/zpch.2009.5474
intvolume: '       223'
issue: '8'
keyword:
- Physical and Theoretical Chemistry
language:
- iso: eng
page: 877-893
publication: Zeitschrift für Physikalische Chemie
publication_identifier:
  issn:
  - 2196-7156
  - 0942-9352
publication_status: published
publisher: Walter de Gruyter GmbH
status: public
title: 'Alkoxide Clusters in Solution: An EXAFS Study of the Example Y(OEtOMe)<sub>3</sub>
  and the Degradation Induced by Structural Modifiers'
type: journal_article
user_id: '48467'
volume: 223
year: '2009'
...
---
_id: '63966'
author:
- first_name: Torsten
  full_name: Gutmann, Torsten
  id: '118165'
  last_name: Gutmann
- first_name: Annika
  full_name: Schweitzer, Annika
  last_name: Schweitzer
- first_name: Maria
  full_name: Waechtler, Maria
  last_name: Waechtler
- first_name: Hergen
  full_name: Breitzke, Hergen
  last_name: Breitzke
- first_name: Axel
  full_name: Buchholz, Axel
  last_name: Buchholz
- first_name: Winfried
  full_name: Plass, Winfried
  last_name: Plass
- first_name: Gerd
  full_name: Buntkowsky, Gerd
  last_name: Buntkowsky
citation:
  ama: Gutmann T, Schweitzer A, Waechtler M, et al. DFT Calculations of (51)V Solid-State
    NMR Parameters of Vanadium(V) Model Complexes. <i>Zeitschrift Fur Physikalische
    Chemie-International Journal of Research in Physical Chemistry &#38; Chemical
    Physics</i>. 2008;222(8-9):1389–1406. doi:<a href="https://doi.org/10.1524/zpch.2008.5401">10.1524/zpch.2008.5401</a>
  apa: Gutmann, T., Schweitzer, A., Waechtler, M., Breitzke, H., Buchholz, A., Plass,
    W., &#38; Buntkowsky, G. (2008). DFT Calculations of (51)V Solid-State NMR Parameters
    of Vanadium(V) Model Complexes. <i>Zeitschrift Fur Physikalische Chemie-International
    Journal of Research in Physical Chemistry &#38; Chemical Physics</i>, <i>222</i>(8–9),
    1389–1406. <a href="https://doi.org/10.1524/zpch.2008.5401">https://doi.org/10.1524/zpch.2008.5401</a>
  bibtex: '@article{Gutmann_Schweitzer_Waechtler_Breitzke_Buchholz_Plass_Buntkowsky_2008,
    title={DFT Calculations of (51)V Solid-State NMR Parameters of Vanadium(V) Model
    Complexes}, volume={222}, DOI={<a href="https://doi.org/10.1524/zpch.2008.5401">10.1524/zpch.2008.5401</a>},
    number={8–9}, journal={Zeitschrift Fur Physikalische Chemie-International Journal
    of Research in Physical Chemistry &#38; Chemical Physics}, author={Gutmann, Torsten
    and Schweitzer, Annika and Waechtler, Maria and Breitzke, Hergen and Buchholz,
    Axel and Plass, Winfried and Buntkowsky, Gerd}, year={2008}, pages={1389–1406}
    }'
  chicago: 'Gutmann, Torsten, Annika Schweitzer, Maria Waechtler, Hergen Breitzke,
    Axel Buchholz, Winfried Plass, and Gerd Buntkowsky. “DFT Calculations of (51)V
    Solid-State NMR Parameters of Vanadium(V) Model Complexes.” <i>Zeitschrift Fur
    Physikalische Chemie-International Journal of Research in Physical Chemistry &#38;
    Chemical Physics</i> 222, no. 8–9 (2008): 1389–1406. <a href="https://doi.org/10.1524/zpch.2008.5401">https://doi.org/10.1524/zpch.2008.5401</a>.'
  ieee: 'T. Gutmann <i>et al.</i>, “DFT Calculations of (51)V Solid-State NMR Parameters
    of Vanadium(V) Model Complexes,” <i>Zeitschrift Fur Physikalische Chemie-International
    Journal of Research in Physical Chemistry &#38; Chemical Physics</i>, vol. 222,
    no. 8–9, pp. 1389–1406, 2008, doi: <a href="https://doi.org/10.1524/zpch.2008.5401">10.1524/zpch.2008.5401</a>.'
  mla: Gutmann, Torsten, et al. “DFT Calculations of (51)V Solid-State NMR Parameters
    of Vanadium(V) Model Complexes.” <i>Zeitschrift Fur Physikalische Chemie-International
    Journal of Research in Physical Chemistry &#38; Chemical Physics</i>, vol. 222,
    no. 8–9, 2008, pp. 1389–1406, doi:<a href="https://doi.org/10.1524/zpch.2008.5401">10.1524/zpch.2008.5401</a>.
  short: T. Gutmann, A. Schweitzer, M. Waechtler, H. Breitzke, A. Buchholz, W. Plass,
    G. Buntkowsky, Zeitschrift Fur Physikalische Chemie-International Journal of Research
    in Physical Chemistry &#38; Chemical Physics 222 (2008) 1389–1406.
date_created: 2026-02-07T15:39:17Z
date_updated: 2026-02-17T16:17:44Z
doi: 10.1524/zpch.2008.5401
extern: '1'
intvolume: '       222'
issue: 8-9
language:
- iso: eng
page: 1389–1406
publication: Zeitschrift Fur Physikalische Chemie-International Journal of Research
  in Physical Chemistry & Chemical Physics
publication_identifier:
  issn:
  - 0942-9352
status: public
title: DFT Calculations of (51)V Solid-State NMR Parameters of Vanadium(V) Model Complexes
type: journal_article
user_id: '100715'
volume: 222
year: '2008'
...
---
_id: '63933'
author:
- first_name: G.
  full_name: Buntkowsky, G.
  last_name: Buntkowsky
- first_name: H. H.
  full_name: Limbach, H. H.
  last_name: Limbach
- first_name: B.
  full_name: Walaszek, B.
  last_name: Walaszek
- first_name: A.
  full_name: Adamczyk, A.
  last_name: Adamczyk
- first_name: Y.
  full_name: Xu, Y.
  last_name: Xu
- first_name: H.
  full_name: Breitzke, H.
  last_name: Breitzke
- first_name: A.
  full_name: Schweitzer, A.
  last_name: Schweitzer
- first_name: Torsten
  full_name: Gutmann, Torsten
  id: '118165'
  last_name: Gutmann
- first_name: M.
  full_name: Waechtler, M.
  last_name: Waechtler
- first_name: J.
  full_name: Frydel, J.
  last_name: Frydel
- first_name: Th
  full_name: Elnmler, Th
  last_name: Elnmler
- first_name: N.
  full_name: Amadeu, N.
  last_name: Amadeu
- first_name: D.
  full_name: Tietze, D.
  last_name: Tietze
- first_name: B.
  full_name: Chaudret, B.
  last_name: Chaudret
citation:
  ama: Buntkowsky G, Limbach HH, Walaszek B, et al. Mechanisms of dipolar ortho/para-H2O
    conversion in ice. <i>Zeitschrift Fur Physikalische Chemie-International Journal
    of Research in Physical Chemistry &#38; Chemical Physics</i>. 2008;222(7):1049–1063.
    doi:<a href="https://doi.org/10.1524/zpch.2008.5359">10.1524/zpch.2008.5359</a>
  apa: Buntkowsky, G., Limbach, H. H., Walaszek, B., Adamczyk, A., Xu, Y., Breitzke,
    H., Schweitzer, A., Gutmann, T., Waechtler, M., Frydel, J., Elnmler, T., Amadeu,
    N., Tietze, D., &#38; Chaudret, B. (2008). Mechanisms of dipolar ortho/para-H2O
    conversion in ice. <i>Zeitschrift Fur Physikalische Chemie-International Journal
    of Research in Physical Chemistry &#38; Chemical Physics</i>, <i>222</i>(7), 1049–1063.
    <a href="https://doi.org/10.1524/zpch.2008.5359">https://doi.org/10.1524/zpch.2008.5359</a>
  bibtex: '@article{Buntkowsky_Limbach_Walaszek_Adamczyk_Xu_Breitzke_Schweitzer_Gutmann_Waechtler_Frydel_et
    al._2008, title={Mechanisms of dipolar ortho/para-H2O conversion in ice}, volume={222},
    DOI={<a href="https://doi.org/10.1524/zpch.2008.5359">10.1524/zpch.2008.5359</a>},
    number={7}, journal={Zeitschrift Fur Physikalische Chemie-International Journal
    of Research in Physical Chemistry &#38; Chemical Physics}, author={Buntkowsky,
    G. and Limbach, H. H. and Walaszek, B. and Adamczyk, A. and Xu, Y. and Breitzke,
    H. and Schweitzer, A. and Gutmann, Torsten and Waechtler, M. and Frydel, J. and
    et al.}, year={2008}, pages={1049–1063} }'
  chicago: 'Buntkowsky, G., H. H. Limbach, B. Walaszek, A. Adamczyk, Y. Xu, H. Breitzke,
    A. Schweitzer, et al. “Mechanisms of Dipolar Ortho/Para-H2O Conversion in Ice.”
    <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research in Physical
    Chemistry &#38; Chemical Physics</i> 222, no. 7 (2008): 1049–1063. <a href="https://doi.org/10.1524/zpch.2008.5359">https://doi.org/10.1524/zpch.2008.5359</a>.'
  ieee: 'G. Buntkowsky <i>et al.</i>, “Mechanisms of dipolar ortho/para-H2O conversion
    in ice,” <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research
    in Physical Chemistry &#38; Chemical Physics</i>, vol. 222, no. 7, pp. 1049–1063,
    2008, doi: <a href="https://doi.org/10.1524/zpch.2008.5359">10.1524/zpch.2008.5359</a>.'
  mla: Buntkowsky, G., et al. “Mechanisms of Dipolar Ortho/Para-H2O Conversion in
    Ice.” <i>Zeitschrift Fur Physikalische Chemie-International Journal of Research
    in Physical Chemistry &#38; Chemical Physics</i>, vol. 222, no. 7, 2008, pp. 1049–1063,
    doi:<a href="https://doi.org/10.1524/zpch.2008.5359">10.1524/zpch.2008.5359</a>.
  short: G. Buntkowsky, H.H. Limbach, B. Walaszek, A. Adamczyk, Y. Xu, H. Breitzke,
    A. Schweitzer, T. Gutmann, M. Waechtler, J. Frydel, T. Elnmler, N. Amadeu, D.
    Tietze, B. Chaudret, Zeitschrift Fur Physikalische Chemie-International Journal
    of Research in Physical Chemistry &#38; Chemical Physics 222 (2008) 1049–1063.
date_created: 2026-02-07T09:03:15Z
date_updated: 2026-02-17T16:18:57Z
doi: 10.1524/zpch.2008.5359
extern: '1'
intvolume: '       222'
issue: '7'
language:
- iso: eng
page: 1049–1063
publication: Zeitschrift Fur Physikalische Chemie-International Journal of Research
  in Physical Chemistry & Chemical Physics
publication_identifier:
  issn:
  - 0942-9352
status: public
title: Mechanisms of dipolar ortho/para-H2O conversion in ice
type: journal_article
user_id: '100715'
volume: 222
year: '2008'
...