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  1. AU="Cowan, Michael J"
  2. AU=Togliatto Gabriele
  3. AU="Bassett, Dani S."
  4. AU="James Lemon"
  5. AU="Gros, Stephanie J"
  6. AU="Saeed Khademi"
  7. AU="Lallet-Daher, Helene"
  8. AU="Greenblatt, M"
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  10. AU=Mastaglia F L
  11. AU="De Croock, Femke"
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  13. AU=Singh Romil
  14. AU="Martin, S J"
  15. AU="Szendrői, Miklós"
  16. AU="Moncel, Marie-Hélène"
  17. AU=Otu Akaninyene AU=Otu Akaninyene
  18. AU="Chiba, Kentaro"
  19. AU="Zhou, Jihua"
  20. AU="Ronald Bartels"
  21. AU="Liñares, J"
  22. AU="Valle, Valentina"
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  1. Article ; Online: Predicting Segregation Energy in Single Atom Alloys Using Physics and Machine Learning.

    Salem, Maya / Cowan, Michael J / Mpourmpakis, Giannis

    ACS omega

    2022  Volume 7, Issue 5, Page(s) 4471–4481

    Abstract: Single atom alloys (SAAs) show great promise as catalysts for a wide variety of reactions due to their tunable properties, which can enhance the catalytic activity and selectivity. To design SAAs, it is imperative for the heterometal dopant to be stable ... ...

    Abstract Single atom alloys (SAAs) show great promise as catalysts for a wide variety of reactions due to their tunable properties, which can enhance the catalytic activity and selectivity. To design SAAs, it is imperative for the heterometal dopant to be stable on the surface as an active catalytic site. One main approach to probe SAA stability is to calculate surface segregation energy. Density functional theory (DFT) can be applied to investigate the surface segregation energy in SAAs. However, DFT is computationally expensive and time-consuming; hence, there is a need for accelerated frameworks to screen metal segregation for new SAA catalysts across combinations of metal hosts and dopants. To this end, we developed a model that predicts surface segregation energy using machine learning for a series of SAA periodic slabs. The model leverages elemental descriptors and features inspired by the previously developed bond-centric model. The initial model accurately captures surface segregation energy across a diverse series of FCC-based SAAs with various surface facets and metal-host pairs. Following our machine learning methodology, we expanded our analysis to develop a new model for SAAs formed from FCC hosts with FCC, BCC, and HCP dopants. Our final, five-feature model utilizes second-order polynomial kernel ridge regression. The model is able to predict segregation energies with a high degree of accuracy, which is due to its physically motivated features. We then expanded our data set to test the accuracy of the five features used. We find that the retrained model can accurately capture
    Language English
    Publishing date 2022-01-28
    Publishing country United States
    Document type Journal Article
    ISSN 2470-1343
    ISSN (online) 2470-1343
    DOI 10.1021/acsomega.1c06337
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Towards elucidating structure of ligand-protected nanoclusters.

    Cowan, Michael J / Mpourmpakis, Giannis

    Dalton transactions (Cambridge, England : 2003)

    2020  Volume 49, Issue 27, Page(s) 9191–9202

    Abstract: Ligand-protected metal nanoclusters (NCs) are organic-inorganic nanostructures, exhibiting high stability at specific "magic size" compositions and tunable properties that make them promising candidates for a wide range of nanotechnology-based ... ...

    Abstract Ligand-protected metal nanoclusters (NCs) are organic-inorganic nanostructures, exhibiting high stability at specific "magic size" compositions and tunable properties that make them promising candidates for a wide range of nanotechnology-based applications. Synthesis and characterization of these nanostructures has been achieved with atomic precision, offering great opportunities to study the origin of new physicochemical property emergence at the nanoscale using theory and computation. In this Frontier article, we highlight the recent advances in the field of ligand-protected metal NCs, focusing on stability theories on monometallic and heterometal doped NCs, and NC structure prediction. Furthermore, we discuss current challenges on predicting previously undiscovered NCs and propose future steps to advance the field through applying first principles calculations, machine learning, and data-science-based approaches.
    Language English
    Publishing date 2020-07-16
    Publishing country England
    Document type Journal Article
    ZDB-ID 1472887-4
    ISSN 1477-9234 ; 1364-5447 ; 0300-9246 ; 1477-9226
    ISSN (online) 1477-9234 ; 1364-5447
    ISSN 0300-9246 ; 1477-9226
    DOI 10.1039/d0dt01418d
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Correlating structural rules with electronic properties of ligand-protected alloy nanoclusters.

    Cowan, Michael J / Nagarajan, Anantha Venkataraman / Mpourmpakis, Giannis

    The Journal of chemical physics

    2021  Volume 155, Issue 2, Page(s) 24303

    Abstract: Thiolate protected gold nanoclusters (TPNCs) are a unique class of nanomaterials finding applications in various fields, such as biomedicine, optics, and catalysis. The atomic precision of their structure, characterized through single crystal x-ray ... ...

    Abstract Thiolate protected gold nanoclusters (TPNCs) are a unique class of nanomaterials finding applications in various fields, such as biomedicine, optics, and catalysis. The atomic precision of their structure, characterized through single crystal x-ray diffraction, enables the accurate investigation of their physicochemical properties through electronic structure calculations. Recent experimental efforts have led to the successful heterometal doping of TPNCs, potentially unlocking a large domain of bimetallic TPNCs for targeted applications. However, how TPNC size, bimetallic composition, and location of dopants influence electronic structure is unknown. To this end, we introduce novel structure-property relationships (SPRs) that predict electronic properties such as ionization potential (IP) and electron affinity (EA) of AgAu TPNCs based on physically relevant descriptors. The models are constructed by first generating a hypothetical AgAu TPNC dataset of 368 structures with sizes varying from 36 to 279 metal atoms. Using our dataset calculated with density functional theory (DFT), we employed systematic analyses to unravel size, composition, and, importantly, core-shell effects on TPNC EA and IP behavior. We develop generalized SPRs that are able to predict electronic properties across the AgAu TPNC materials space. The models leverage the same three fundamental descriptors (i.e., size, composition, and core-shell makeup) that do not require DFT calculations and rely only on simple atom counting, opening avenues for high throughput bimetallic TPNC screening for targeted applications. This work is a first step toward finely controlling TPNC electronic properties through heterometal doping using high throughput computational means.
    Language English
    Publishing date 2021-07-15
    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 10.1063/5.0056690
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Bonn / Germany

    Z 4' 49/16: Show issues

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  4. Article ; Online: Structure-property relationships on thiolate-protected gold nanoclusters.

    Cowan, Michael J / Mpourmpakis, Giannis

    Nanoscale advances

    2018  Volume 1, Issue 1, Page(s) 184–188

    Abstract: Since their discovery, thiolate-protected gold nanoclusters ( ... ...

    Abstract Since their discovery, thiolate-protected gold nanoclusters (Au
    Language English
    Publishing date 2018-11-23
    Publishing country England
    Document type Journal Article
    ISSN 2516-0230
    ISSN (online) 2516-0230
    DOI 10.1039/c8na00246k
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Predicting ligand removal energetics in thiolate-protected nanoclusters from molecular complexes.

    McKay, Julia / Cowan, Michael J / Morales-Rivera, Cristian A / Mpourmpakis, Giannis

    Nanoscale

    2021  Volume 13, Issue 3, Page(s) 2034–2043

    Abstract: Thiolate-protected metal nanoclusters (TPNCs) have attracted great interest in the last few decades due to their high stability, atomically precise structure, and compelling physicochemical properties. Among their various applications, TPNCs exhibit ... ...

    Abstract Thiolate-protected metal nanoclusters (TPNCs) have attracted great interest in the last few decades due to their high stability, atomically precise structure, and compelling physicochemical properties. Among their various applications, TPNCs exhibit excellent catalytic activity for numerous reactions; however, recent work revealed that these systems must undergo partial ligand removal in order to generate active sites. Despite the importance of ligand removal in both catalysis and stability of TPNCs, the role of ligands and metal type in the process is not well understood. Herein, we utilize Density Functional Theory to understand the energetic interplay between metal-sulfur and sulfur-ligand bond dissociation in metal-thiolate systems. We first probe 66 metal-thiolate molecular complexes across combinations of M = Ag, Au, and Cu with twenty-two different ligands (R). Our results reveal that the energetics to break the metal-sulfur and sulfur-ligand bonds are strongly correlated and can be connected across all complexes through metal atomic ionization potentials. We then extend our work to the experimentally relevant [M25(SR)18]- TPNC, revealing the same correlations at the nanocluster level. Importantly, we unify our work by introducing a simple methodology to predict TPNC ligand removal energetics solely from calculations performed on metal-ligand molecular complexes. Finally, a computational mechanistic study was performed to investigate the hydrogenation pathways for SCH3-based complexes. The energy barriers for these systems revealed, in addition to thermodynamics, that kinetics favor the break of S-R over the M-S bond in the case of the Au complex. Our computational results rationalize several experimental observations pertinent to ligand effects on TPNCs. Overall, our introduced model provides an accelerated path to predict TPNC ligand removal energies, thus aiding towards targeted design of TPNC catalysts.
    Language English
    Publishing date 2021-01-15
    Publishing country England
    Document type Journal Article
    ZDB-ID 2515664-0
    ISSN 2040-3372 ; 2040-3364
    ISSN (online) 2040-3372
    ISSN 2040-3364
    DOI 10.1039/d0nr07839e
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Rapid Prediction of Bimetallic Mixing Behavior at the Nanoscale.

    Dean, James / Cowan, Michael J / Estes, Jonathan / Ramadan, Mahmoud / Mpourmpakis, Giannis

    ACS nano

    2020  Volume 14, Issue 7, Page(s) 8171–8180

    Abstract: The nanoparticle (NP) design space allows for variations in size, shape, composition, and chemical ordering. In the search for low-energy structures, this results in an extremely large search space which cannot be screened by brute force methods. In this ...

    Abstract The nanoparticle (NP) design space allows for variations in size, shape, composition, and chemical ordering. In the search for low-energy structures, this results in an extremely large search space which cannot be screened by brute force methods. In this work, we develop a genetic algorithm to predict stable bimetallic NPs of any size, shape, and metal composition. Our method predicts nanostructures in agreement with experimental trends and it captures the detailed chemical ordering of an experimental 23,196-atom FePt NP with nearly atom-by-atom accuracy. Our developed screening process is extremely fast, allowing us to generate and analyze a database of 5454 low-energy bimetallic NPs. By identifying thermodynamically stable NPs, we rationalize bimetallic mixing at the nanoscale and reveal metal-, size-, and temperature-dependent mixing behavior. Importantly, our method is applicable to any bimetallic NP size, bridging the materials gap in nanoscale simulations, and guides experimentation in the lab by elucidating stability, mixing, and detailed chemical ordering behavior of bimetallic NPs.
    Language English
    Publishing date 2020-06-15
    Publishing country United States
    Document type Journal Article
    ISSN 1936-086X
    ISSN (online) 1936-086X
    DOI 10.1021/acsnano.0c01586
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article: Understanding the Solubility Behavior of Atomically Precise Gold Nanoclusters

    Cowan, Michael J / Higaki, Tatsuya / Jin, Rongchao / Mpourmpakis, Giannis

    Journal of physical chemistry. 2019 July 22, v. 123, no. 32

    2019  

    Abstract: Over the last two decades, ligand-protected gold nanoclusters (Au NCs) have experienced continued interest because of their controlled synthesis with atomic precision and unique, tunable properties. Despite the success in the synthesis of a series of Au ... ...

    Abstract Over the last two decades, ligand-protected gold nanoclusters (Au NCs) have experienced continued interest because of their controlled synthesis with atomic precision and unique, tunable properties. Despite the success in the synthesis of a series of Au NCs, their solubility behavior as a function of size, shape, and type of ligands on their surface is not well understood. Herein, we use density functional theory calculations to systematically investigate key physicochemical properties that affect Au NC solubility in organic media. We focus on 10 experimentally determined NCs ranging from 21 to 133 Au atoms, exhibiting various shapes and stabilized by five different aprotic thiolate ligands. Our results reveal that the NC symmetry (shape) and charge state dictate the NC dipole moment and polarizability, which in turn regulate the overall solubility behavior. Our computational results are in excellent agreement with experimental observations rationalizing solubility trends across a wide range of NC sizes. Furthermore, we demonstrate how our methodology can elucidate the atypical solubility behavior of specific Au NCs, such as Au30(S-Adm)18.
    Keywords density functional theory ; gold ; ligands ; nanogold ; physical chemistry ; solubility
    Language English
    Dates of publication 2019-0722
    Size p. 20006-20012.
    Publishing place American Chemical Society
    Document type Article
    ISSN 1932-7455
    DOI 10.1021/acs.jpcc.9b05562
    Database NAL-Catalogue (AGRICOLA)

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  8. Article ; Online: Heterometal-Doped M

    Li, Yingwei / Cowan, Michael J / Zhou, Meng / Taylor, Michael G / Wang, He / Song, Yongbo / Mpourmpakis, Giannis / Jin, Rongchao

    ACS nano

    2020  Volume 14, Issue 6, Page(s) 6599–6606

    Abstract: Dipole moment (μ) is a critical parameter for molecules and nanomaterials as it affects many properties. In metal-thiolate (SR) nanoclusters (NCs), μ is commonly low (0-5 D) compared to quantum dots. Herein, we report a doping strategy to give giant ... ...

    Abstract Dipole moment (μ) is a critical parameter for molecules and nanomaterials as it affects many properties. In metal-thiolate (SR) nanoclusters (NCs), μ is commonly low (0-5 D) compared to quantum dots. Herein, we report a doping strategy to give giant dipoles (∼18 D) in M
    Language English
    Publishing date 2020-04-21
    Publishing country United States
    Document type Journal Article
    ISSN 1936-086X
    ISSN (online) 1936-086X
    DOI 10.1021/acsnano.0c01000
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Atom-by-Atom Evolution of the Same Ligand-Protected Au

    Li, Yingwei / Cowan, Michael J / Zhou, Meng / Luo, Tian-Yi / Song, Yongbo / Wang, He / Rosi, Nathaniel L / Mpourmpakis, Giannis / Jin, Rongchao

    Journal of the American Chemical Society

    2020  

    Abstract: Atom-by-atom manipulation on metal nanoclusters (NCs) has long been desired, as the resulting series of NCs can provide insightful understanding of how a single atom affects the structure and properties as well as the evolution with size. Here, we report ...

    Abstract Atom-by-atom manipulation on metal nanoclusters (NCs) has long been desired, as the resulting series of NCs can provide insightful understanding of how a single atom affects the structure and properties as well as the evolution with size. Here, we report crystallizations of Au
    Language English
    Publishing date 2020-11-10
    Publishing country United States
    Document type Journal Article
    ZDB-ID 3155-0
    ISSN 1520-5126 ; 0002-7863
    ISSN (online) 1520-5126
    ISSN 0002-7863
    DOI 10.1021/jacs.0c09110
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    In stock of ZB MED Bonn / Germany

    Z 4' 55/32: Show issues
    Z 7.3: Show issues

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  10. Book: Leibhaftige Moderne

    Cowan, Michael J.

    Körper in Kunst und Massenmedien 1918 bis 1933

    (Körperkulturen)

    2005  

    Author's details Michael Cowan ... (HerausgeberIn)
    Series title Körperkulturen
    Keywords Aufsatzsammlung ; Geschichte 1918-1933 ; Kunst ; Körper ; Massenmedien ; Motiv ; Weimarer Republik
    Size 381 Seiten: Illustrationen
    Publisher transcript; Bielefeld
    Document type Book
    Note Beitr. teilw. dt., teilw. engl.
    HBZ-ID HT014255525
    ISBN 3-89942-288-0 ; 978-3-89942-288-7
    Database Central Library of Sport Science of the German Sport University Cologne

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