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  1. Article ; Online: Radiation-driven rotational motion of nanoparticles.

    Liang, Mengning / Harder, Ross / Robinson, Ian

    Journal of synchrotron radiation

    2018  Volume 25, Issue Pt 3, Page(s) 757–762

    Abstract: Focused synchrotron beams can influence a studied sample via heating, or radiation pressure effects due to intensity gradients. The high angular sensitivity of rotational X-ray tracking of crystalline particles via their Bragg reflections can detect ... ...

    Abstract Focused synchrotron beams can influence a studied sample via heating, or radiation pressure effects due to intensity gradients. The high angular sensitivity of rotational X-ray tracking of crystalline particles via their Bragg reflections can detect extremely small forces such as those caused by field gradients. By tracking the rotational motion of single-crystal nanoparticles embedded in a viscous or viscoelastic medium, the effects of heating in a uniform gradient beam and radiation pressure in a Gaussian profile beam were observed. Changes in viscosity due to X-ray heating were measured for 42 µm crystals in glycerol, and angular velocities of 10
    Language English
    Publishing date 2018-04-25
    Publishing country United States
    Document type Journal Article
    ZDB-ID 2021413-3
    ISSN 1600-5775 ; 0909-0495
    ISSN (online) 1600-5775
    ISSN 0909-0495
    DOI 10.1107/S1600577518005039
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  2. Book ; Online: Computational Approaches to Model X-ray Photon Correlation Spectroscopy from Molecular Dynamics

    Mohanty, Shaswat / Cooper, Christopher B. / Wang, Hui / Liang, Mengning / Cai, Wei

    2022  

    Abstract: X-ray photon correlation spectroscopy (XPCS) allows for the resolution of dynamic processes within a material across a wide range of length and time scales. X-ray speckle visibility spectroscopy (XSVS) is a related method that uses a single diffraction ... ...

    Abstract X-ray photon correlation spectroscopy (XPCS) allows for the resolution of dynamic processes within a material across a wide range of length and time scales. X-ray speckle visibility spectroscopy (XSVS) is a related method that uses a single diffraction pattern to probe ultrafast dynamics. Interpretation of the XPCS and XSVS data in terms of underlying physical processes is necessary to establish the connection between the macroscopic responses and the microstructural dynamics. To aid the interpretation of the XPCS and XSVS data, we present a computational framework to model these experiments by computing the X-ray scattering intensity directly from the atomic positions obtained from molecular dynamics (MD) simulations. We compare the efficiency and accuracy of two alternative computational methods: the direct method computing the intensity at each diffraction vector separately, and a method based on fast Fourier transform that computes the intensities at all diffraction vectors at once. The computed X-ray speckle patterns capture the density fluctuations over a range of length and time scales and are shown to reproduce the known properties and relations of experimental XPCS and XSVS for liquids.

    Comment: 31 pages, 11 figures, submitted to Modelling and Simulations in Materials Science and Engineering
    Keywords Mathematics - Numerical Analysis ; Physics - Atomic Physics
    Subject code 612
    Publishing date 2022-04-27
    Publishing country us
    Document type Book ; Online
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  3. Article ; Online: Microstructure and crystal order during freezing of supercooled water drops.

    Kalita, Armin / Mrozek-McCourt, Maximillian / Kaldawi, Thomas F / Willmott, Philip R / Loh, N Duane / Marte, Sebastian / Sierra, Raymond G / Laksmono, Hartawan / Koglin, Jason E / Hayes, Matt J / Paul, Robert H / Guillet, Serge A H / Aquila, Andrew L / Liang, Mengning / Boutet, Sébastien / Stan, Claudiu A

    Nature

    2023  Volume 620, Issue 7974, Page(s) 557–561

    Abstract: Supercooled water droplets are widely used to study supercooled ... ...

    Abstract Supercooled water droplets are widely used to study supercooled water
    Language English
    Publishing date 2023-08-16
    Publishing country England
    Document type Journal Article
    ZDB-ID 120714-3
    ISSN 1476-4687 ; 0028-0836
    ISSN (online) 1476-4687
    ISSN 0028-0836
    DOI 10.1038/s41586-023-06283-2
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    In stock of ZB MED Cologne/Königswinter

    Zs.A 26: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)
    Zs.MG 9: Show issues
    Zs.MO 244: Show issues

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  4. Article: Brownian motion studies of viscoelastic colloidal gels by rotational single particle tracking.

    Liang, Mengning / Harder, Ross / Robinson, Ian K

    IUCrJ

    2014  Volume 1, Issue Pt 3, Page(s) 172–178

    Abstract: Colloidal gels have unique properties due to a complex microstructure which forms into an extended network. Although the bulk properties of colloidal gels have been studied, there has been difficulty correlating those properties with individual colloidal ...

    Abstract Colloidal gels have unique properties due to a complex microstructure which forms into an extended network. Although the bulk properties of colloidal gels have been studied, there has been difficulty correlating those properties with individual colloidal dynamics on the microscale due to the very high viscosity and elasticity of the material. We utilize rotational X-ray tracking (RXT) to investigate the rotational motion of component crystalline colloidal particles in a colloidal gel of alumina and decanoic acid. Our investigation has determined that the high elasticity of the bulk is echoed by a high elasticity experienced by individual colloidal particles themselves but also finds an unexpected high degree of rotational diffusion, indicating a large degree of freedom in the rotational motion of individual colloids even within a tightly bound system.
    Language English
    Publishing date 2014-04-14
    Publishing country England
    Document type Journal Article
    ZDB-ID 2754953-7
    ISSN 2052-2525
    ISSN 2052-2525
    DOI 10.1107/S2052252514006022
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  5. Article ; Online: Unraveling the Unconventional Order of a High-Mobility Indacenodithiophene-Benzothiadiazole Copolymer.

    Cendra, Camila / Balhorn, Luke / Zhang, Weimin / O'Hara, Kathryn / Bruening, Karsten / Tassone, Christopher J / Steinrück, Hans-Georg / Liang, Mengning / Toney, Michael F / McCulloch, Iain / Chabinyc, Michael L / Salleo, Alberto / Takacs, Christopher J

    ACS macro letters

    2021  Volume 10, Issue 10, Page(s) 1306–1314

    Abstract: A new class of donor-acceptor (D-A) copolymers found to produce high charge carrier mobilities competitive with amorphous silicon (>1 ... ...

    Abstract A new class of donor-acceptor (D-A) copolymers found to produce high charge carrier mobilities competitive with amorphous silicon (>1 cm
    MeSH term(s) Polymers/chemistry ; Thiadiazoles
    Chemical Substances Polymers ; Thiadiazoles ; benzo-1,2,3-thiadiazole (273-77-8)
    Language English
    Publishing date 2021-10-05
    Publishing country United States
    Document type Journal Article ; Research Support, U.S. Gov't, Non-P.H.S. ; Research Support, Non-U.S. Gov't
    ISSN 2161-1653
    ISSN (online) 2161-1653
    DOI 10.1021/acsmacrolett.1c00547
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Ultrafast X-ray scattering offers a structural view of excited-state charge transfer.

    Yong, Haiwang / Xu, Xuan / Ruddock, Jennifer M / Stankus, Brian / Carrascosa, Andrés Moreno / Zotev, Nikola / Bellshaw, Darren / Du, Wenpeng / Goff, Nathan / Chang, Yu / Boutet, Sébastien / Carbajo, Sergio / Koglin, Jason E / Liang, Mengning / Robinson, Joseph S / Kirrander, Adam / Minitti, Michael P / Weber, Peter M

    Proceedings of the National Academy of Sciences of the United States of America

    2021  Volume 118, Issue 19

    Abstract: Intramolecular charge transfer and the associated changes in molecular structure in N,N'-dimethylpiperazine are tracked using femtosecond gas-phase X-ray scattering. The molecules are optically excited to the 3p state at 200 nm. Following rapid ... ...

    Abstract Intramolecular charge transfer and the associated changes in molecular structure in N,N'-dimethylpiperazine are tracked using femtosecond gas-phase X-ray scattering. The molecules are optically excited to the 3p state at 200 nm. Following rapid relaxation to the 3s state, distinct charge-localized and charge-delocalized species related by charge transfer are observed. The experiment determines the molecular structure of the two species, with the redistribution of electron density accounted for by a scattering correction factor. The initially dominant charge-localized state has a weakened carbon-carbon bond and reorients one methyl group compared with the ground state. Subsequent charge transfer to the charge-delocalized state elongates the carbon-carbon bond further, creating an extended 1.634 Å bond, and also reorients the second methyl group. At the same time, the bond lengths between the nitrogen and the ring-carbon atoms contract from an average of 1.505 to 1.465 Å. The experiment determines the overall charge transfer time constant for approaching the equilibrium between charge-localized and charge-delocalized species to 3.0 ps.
    Language English
    Publishing date 2021-05-04
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't ; Research Support, U.S. Gov't, Non-P.H.S.
    ZDB-ID 209104-5
    ISSN 1091-6490 ; 0027-8424
    ISSN (online) 1091-6490
    ISSN 0027-8424
    DOI 10.1073/pnas.2021714118
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    In stock of ZB MED Cologne/Königswinter

    Zs.A 1148: Show issues Location:
    Je nach Verfügbarkeit (siehe Angabe bei Bestand)
    bis Jg. 1994: Bestellungen von Artikeln über das Online-Bestellformular
    Jg. 1995 - 2021: Lesesall (1.OG)
    ab Jg. 2022: Lesesaal (EG)

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  7. Article ; Online: Protocol for structure determination of SARS-CoV-2 main protease at near-physiological-temperature by serial femtosecond crystallography.

    Ertem, Fatma Betul / Guven, Omur / Buyukdag, Cengizhan / Gocenler, Oktay / Ayan, Esra / Yuksel, Busra / Gul, Mehmet / Usta, Gozde / Cakılkaya, Barıs / Johnson, J Austin / Dao, E Han / Su, Zhen / Poitevin, Frederic / Yoon, Chun Hong / Kupitz, Christopher / Hayes, Brandon / Liang, Mengning / Hunter, Mark S / Batyuk, Alexander /
    Sierra, Raymond G / Ketawala, Gihan / Botha, Sabine / Dağ, Çağdaş / DeMirci, Hasan

    STAR protocols

    2022  Volume 3, Issue 1, Page(s) 101158

    Abstract: The SARS-CoV-2 main protease of (Mpro) is an important target for SARS-CoV-2 related drug repurposing and development studies. Here, we describe the steps for structural characterization of SARS-CoV-2 Mpro, starting from plasmid preparation and protein ... ...

    Abstract The SARS-CoV-2 main protease of (Mpro) is an important target for SARS-CoV-2 related drug repurposing and development studies. Here, we describe the steps for structural characterization of SARS-CoV-2 Mpro, starting from plasmid preparation and protein purification. We detail the steps for crystallization using the sitting drop, microbatch (under oil) approach. Finally, we cover data collection and structure determination using serial femtosecond crystallography. For complete details on the use and execution of this protocol, please refer to Durdagi et al. (2021).
    MeSH term(s) Coronavirus 3C Proteases/chemistry ; Coronavirus 3C Proteases/genetics ; Crystallization ; Crystallography, X-Ray ; Humans ; Models, Molecular ; SARS-CoV-2/enzymology
    Chemical Substances 3C-like proteinase, SARS-CoV-2 (EC 3.4.22.-) ; Coronavirus 3C Proteases (EC 3.4.22.28)
    Language English
    Publishing date 2022-01-24
    Publishing country United States
    Document type Journal Article ; Research Support, N.I.H., Extramural ; Research Support, Non-U.S. Gov't ; Research Support, U.S. Gov't, Non-P.H.S.
    ISSN 2666-1667
    ISSN (online) 2666-1667
    DOI 10.1016/j.xpro.2022.101158
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  8. Article ; Online: Transient vibration and product formation of photoexcited CS

    Gabalski, Ian / Sere, Malick / Acheson, Kyle / Allum, Felix / Boutet, Sébastien / Dixit, Gopal / Forbes, Ruaridh / Glownia, James M / Goff, Nathan / Hegazy, Kareem / Howard, Andrew J / Liang, Mengning / Minitti, Michael P / Minns, Russell S / Natan, Adi / Peard, Nolan / Rasmus, Weronika O / Sension, Roseanne J / Ware, Matthew R /
    Weber, Peter M / Werby, Nicholas / Wolf, Thomas J A / Kirrander, Adam / Bucksbaum, Philip H

    The Journal of chemical physics

    2022  Volume 157, Issue 16, Page(s) 164305

    Abstract: We have observed details of the internal motion and dissociation channels in photoexcited carbon disulfide ( ... ...

    Abstract We have observed details of the internal motion and dissociation channels in photoexcited carbon disulfide (CS
    Language English
    Publishing date 2022-10-31
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3113-6
    ISSN 1089-7690 ; 0021-9606
    ISSN (online) 1089-7690
    ISSN 0021-9606
    DOI 10.1063/5.0113079
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    In stock of ZB MED Bonn / Germany

    Z 4' 49/16: Show issues

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  9. Article ; Online: Simplicity Beneath Complexity: Counting Molecular Electrons Reveals Transients and Kinetics of Photodissociation Reactions.

    Ruddock, Jennifer M / Zotev, Nikola / Stankus, Brian / Yong, Haiwang / Bellshaw, Darren / Boutet, Sébastien / Lane, Thomas J / Liang, Mengning / Carbajo, Sergio / Du, Wenpeng / Kirrander, Adam / Minitti, Michael / Weber, Peter M

    Angewandte Chemie (International ed. in English)

    2019  Volume 58, Issue 19, Page(s) 6371–6375

    Abstract: Time-resolved pump-probe gas-phase X-ray scattering signals, extrapolated to zero momentum transfer, provide a measure of the number of electrons in a system, an effect that arises from the coherent addition of elastic scattering from the electrons. This ...

    Abstract Time-resolved pump-probe gas-phase X-ray scattering signals, extrapolated to zero momentum transfer, provide a measure of the number of electrons in a system, an effect that arises from the coherent addition of elastic scattering from the electrons. This allows to identify reactive transients and determine the chemical reaction kinetics without the need for extensive scattering simulations or complicated inversion of scattering data. We examine the photodissociation reaction of trimethylamine and identify two reaction paths upon excitation to the 3p state at 200 nm: a fast dissociation path out of the 3p state to the dimethyl amine radical (16.6±1.2 %) and a slower dissociation via internal conversion to the 3s state (83.4±1.2 %). The time constants for the two reactions are 640±130 fs and 74±6 ps, respectively. Additionally, it is found that the transient dimethyl amine radical has a N-C bond length of 1.45±0.02 Å and a C-N-C bond angle of 118°±4°.
    Language English
    Publishing date 2019-04-01
    Publishing country Germany
    Document type Journal Article
    ZDB-ID 2011836-3
    ISSN 1521-3773 ; 1433-7851
    ISSN (online) 1521-3773
    ISSN 1433-7851
    DOI 10.1002/anie.201902228
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  10. Book ; Online: Unraveling the Unconventional Order of a High-Mobility Indacenodithiophene-Benzothiadiazole Copolymer

    Cendra, Camila / Balhorn, Luke / Zhang, Weimin / O'Hara, Kathryn / Bruening, Karsten / Tassone, Christopher J. / Steinrück, Hans-Georg / Liang, Mengning / Toney, Michael F. / McCulloch, Iain / Chabinyc, Michael L. / Salleo, Alberto / Takacs, Christopher J.

    2021  

    Abstract: A new class of donor-acceptor (D-A) copolymers found to produce high charge carrier mobilities competitive with amorphous silicon ($> 1 cm^{2}V^{-1}s^{-1}$) exhibits the puzzling microstructure of substantial local order, however lacking long-range order ...

    Abstract A new class of donor-acceptor (D-A) copolymers found to produce high charge carrier mobilities competitive with amorphous silicon ($> 1 cm^{2}V^{-1}s^{-1}$) exhibits the puzzling microstructure of substantial local order, however lacking long-range order and crystallinity previously deemed necessary for achieving high mobility. Here, we demonstrate the application of low-dose transmission electron microscopy to image and quantify the nanoscale and mesoscale organization of an archetypal D-A copolymer across areas comparable to electronic devices (~ $9 {\mu}m^{2}$). The local structure is spatially resolved by mapping the backbone (001) spacing reflection, revealing nanocrystallites of aligned polymer chains over nearly the entire film. Analysis of the nanoscale structure of its ordered domains suggests significant short- and medium-range order and preferential grain boundary orientations. Moreover, we provide insights into the rich, interconnected mesoscale organization of this new family of D-A copolymers by analysis of the local orientational spatial autocorrelations.

    Comment: 31 pages, 5 main figures, 10 supporting figures
    Keywords Condensed Matter - Materials Science
    Subject code 669
    Publishing date 2021-04-28
    Publishing country us
    Document type Book ; Online
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