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  1. Book ; Online: Chapter Graphene and Active Metamaterials: Theoretical Methods and Physical Properties

    Mattheakis, Marios / Kaxiras, Efthimios / Tsironis, G. P.

    2017  

    Keywords Immunology ; dendritic cells, endocytosis, virus infection, vaccines, SVLPs, self-amplifying RNA
    Size 1 Online-Ressource
    Publisher InTechOpen
    Document type Book ; Online
    Note English ; Open Access
    HBZ-ID HT021047552
    Database ZB MED Catalogue: Medicine, Health, Nutrition, Environment, Agriculture

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  2. Article ; Online: How to evict HP1 from H3: Using a complex salt bridge.

    Papamokos, George V / Kaxiras, Efthimios

    Biophysical chemistry

    2023  Volume 300, Page(s) 107062

    Abstract: In an effort to unravel the unknown "binary switch" mechanisms underlying the "histone code" hypothesis of gene silencing and activation, we study the dynamics of Heterochromatin Protein 1 (HP1). We find in the literature that when HP1 is bound to tri- ... ...

    Abstract In an effort to unravel the unknown "binary switch" mechanisms underlying the "histone code" hypothesis of gene silencing and activation, we study the dynamics of Heterochromatin Protein 1 (HP1). We find in the literature that when HP1 is bound to tri-methylated Lysine9 (K9me3) of histone-H3 through an aromatic cage consisting of two tyrosines and one tryptophan, it is evicted upon phosphorylation of Serine10 (S10phos) during mitosis. In this work, the kick-off intermolecular interaction of the eviction process is proposed and described in detail on the basis of quantum mechanical calculations: specifically, an electrostatic interaction competes with the cation-π interaction and draws away K9me3 from the aromatic cage. An arginine, abundant in the histonic environment, can form an intermolecular "complex salt bridge" with S10phos and dislodge HP1. The study attempts to reveal the role of phosphorylation of Ser10 on the H3 tail in atomic detail.
    MeSH term(s) Chromobox Protein Homolog 5 ; Chromosomal Proteins, Non-Histone/genetics ; Chromosomal Proteins, Non-Histone/metabolism ; Histones ; Phosphorylation ; Protein Binding ; Humans
    Chemical Substances Chromobox Protein Homolog 5 (107283-02-3) ; Chromosomal Proteins, Non-Histone ; Histones ; CBX1 protein, human
    Language English
    Publishing date 2023-06-07
    Publishing country Netherlands
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 185052-0
    ISSN 1873-4200 ; 0301-4622
    ISSN (online) 1873-4200
    ISSN 0301-4622
    DOI 10.1016/j.bpc.2023.107062
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    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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  3. Article ; Online: Hydrogen Atoms on Zigzag Graphene Nanoribbons: Chemistry and Magnetism Meet at the Edge.

    Pizzochero, Michele / Kaxiras, Efthimios

    Nano letters

    2022  Volume 22, Issue 5, Page(s) 1922–1928

    Abstract: Although the unconventional π-magnetism at the zigzag edges of graphene holds promise for a wide array of applications, whether and to what degree it plays a role in their chemistry remains poorly understood. Here, we investigate the addition of a ... ...

    Abstract Although the unconventional π-magnetism at the zigzag edges of graphene holds promise for a wide array of applications, whether and to what degree it plays a role in their chemistry remains poorly understood. Here, we investigate the addition of a hydrogen atom─the simplest yet the most experimentally relevant adsorbate─to zigzag graphene nanoribbons (ZGNRs). We show that the π-magnetism governs the chemistry of ZGNRs, giving rise to a site-dependent reactivity of the carbon atoms and driving the hydrogenation process to the nanoribbon edges. Conversely, the chemisorbed hydrogen atom governs the π-magnetism of ZGNRs, acting as a spin-1/2 paramagnetic center in the otherwise antiferromagnetic ground state and spin-polarizing the charge carriers at the band extrema. Our findings establish a comprehensive picture of the peculiar interplay between chemistry and magnetism that emerges at the zigzag edges of graphene.
    MeSH term(s) Graphite ; Hydrogen ; Nanotubes, Carbon
    Chemical Substances Nanotubes, Carbon ; Graphite (7782-42-5) ; Hydrogen (7YNJ3PO35Z)
    Language English
    Publishing date 2022-02-15
    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.
    ISSN 1530-6992
    ISSN (online) 1530-6992
    DOI 10.1021/acs.nanolett.1c04362
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: One-Dimensional Moiré Physics and Chemistry in Heterostrained Bilayer Graphene.

    Schleder, Gabriel R / Pizzochero, Michele / Kaxiras, Efthimios

    The journal of physical chemistry letters

    2023  Volume 14, Issue 39, Page(s) 8853–8858

    Abstract: Twisted bilayer graphene (tBLG) has emerged as a promising platform for exploring exotic electronic phases. However, the formation of moiré patterns in tBLG has thus far been confined to the introduction of twist angles between the layers. Here, we ... ...

    Abstract Twisted bilayer graphene (tBLG) has emerged as a promising platform for exploring exotic electronic phases. However, the formation of moiré patterns in tBLG has thus far been confined to the introduction of twist angles between the layers. Here, we propose heterostrained bilayer graphene (hBLG), as an alternative avenue for accessing twist angle-free moiré physics via lattice mismatch. Using atomistic and first-principles calculations, we demonstrate that the uniaxial heterostrain can promote isolated flat electronic bands around the Fermi level. Furthermore, the heterostrain-induced out-of-plane lattice relaxation may lead to a spatially modulated reactivity of the surface layer, paving the way for moiré-driven chemistry and magnetism. We anticipate that our findings can be readily generalized to other layered materials.
    Language English
    Publishing date 2023-09-27
    Publishing country United States
    Document type Journal Article
    ISSN 1948-7185
    ISSN (online) 1948-7185
    DOI 10.1021/acs.jpclett.3c01919
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: Imprinting Tunable π-Magnetism in Graphene Nanoribbons via Edge Extensions.

    Pizzochero, Michele / Kaxiras, Efthimios

    The journal of physical chemistry letters

    2021  Volume 12, Issue 4, Page(s) 1214–1219

    Abstract: Magnetic carbon nanostructures are currently under scrutiny for a wide spectrum of applications. Here, we theoretically investigate armchair graphene nanoribbons patterned with asymmetric edge extensions consisting of laterally fused naphtho groups, as ... ...

    Abstract Magnetic carbon nanostructures are currently under scrutiny for a wide spectrum of applications. Here, we theoretically investigate armchair graphene nanoribbons patterned with asymmetric edge extensions consisting of laterally fused naphtho groups, as recently fabricated via on-surface synthesis. We show that an individual edge extension acts as a spin-
    Language English
    Publishing date 2021-01-22
    Publishing country United States
    Document type Journal Article
    ISSN 1948-7185
    ISSN (online) 1948-7185
    DOI 10.1021/acs.jpclett.0c03677
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: Susceptibility to Resurgent COVID-19 Outbreaks Following Vaccine Rollouts: A Modeling Study.

    Neofotistos, Georgios / Angeli, Mattia / Mattheakis, Marios / Kaxiras, Efthimios

    Viruses

    2022  Volume 14, Issue 10

    Abstract: Using the recently proposed Susceptible-Asymptomatic-Infected-Vaccinated-Removed (SAIVR) model, we study the impact of key factors affecting COVID-19 vaccine rollout effectiveness and the susceptibility to resurgent epidemics. The SAIVR model expands the ...

    Abstract Using the recently proposed Susceptible-Asymptomatic-Infected-Vaccinated-Removed (SAIVR) model, we study the impact of key factors affecting COVID-19 vaccine rollout effectiveness and the susceptibility to resurgent epidemics. The SAIVR model expands the widely used Susceptible-Infectious-Removed (SIR) model for describing epidemics by adding compartments to include the asymptomatic infected (A) and the vaccinated (V) populations. We solve the model numerically to make predictions on the susceptibility to resurgent COVID-19 epidemics depending on initial vaccination coverage, importation loads, continuing vaccination, and more contagious SARS-CoV-2 variants, under persistent immunity and immunity waning conditions. The parameters of the model represent reported epidemiological characteristics of the SARS-CoV-2 virus such as the disease spread in countries with high levels of vaccination coverage. Our findings help explain how the combined effects of different vaccination coverage levels and waning immunity lead to distinct patterns of resurgent COVID-19 epidemics (either surges or endemic), which are observed in countries that implemented different COVID-19 health policies and achieved different vaccinated population plateaus after the vaccine rollouts in the first half of 2021.
    MeSH term(s) Humans ; SARS-CoV-2 ; COVID-19/epidemiology ; COVID-19/prevention & control ; COVID-19 Vaccines ; Disease Outbreaks/prevention & control ; Vaccination ; Influenza Vaccines
    Chemical Substances COVID-19 Vaccines ; Influenza Vaccines
    Language English
    Publishing date 2022-10-12
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2516098-9
    ISSN 1999-4915 ; 1999-4915
    ISSN (online) 1999-4915
    ISSN 1999-4915
    DOI 10.3390/v14102237
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Book ; Online: Hydrogen Atoms on Zigzag Graphene Nanoribbons

    Pizzochero, Michele / Kaxiras, Efthimios

    Chemistry and Magnetism Meet at the Edge

    2022  

    Abstract: Although the unconventional $\pi$-magnetism at the zigzag edges of graphene holds promise for a wide array of applications, whether and to what degree it plays a role in their chemistry remains poorly understood. Here, we investigate the addition of a ... ...

    Abstract Although the unconventional $\pi$-magnetism at the zigzag edges of graphene holds promise for a wide array of applications, whether and to what degree it plays a role in their chemistry remains poorly understood. Here, we investigate the addition of a hydrogen atom $-$ the simplest yet the most experimentally relevant adsorbate $-$ to zigzag graphene nanoribbons (ZGNRs). We show that the $\pi$-magnetism governs the chemistry of ZGNRs, giving rise to a site-dependent reactivity of the carbon atoms and driving the hydrogenation process to the nanoribbon edges. Conversely, the chemisorbed hydrogen atom governs the $\pi$-magnetism of ZGNRs, acting as a spin-$\frac{1}{2}$ paramagnetic center in the otherwise antiferromagnetic ground state and spin-polarizing the charge carriers at the band extrema. Our findings establish a comprehensive picture of the peculiar interplay between chemistry and magnetism that emerges at the zigzag edges of graphene.
    Keywords Condensed Matter - Materials Science ; Condensed Matter - Mesoscale and Nanoscale Physics
    Subject code 541 ; 540
    Publishing date 2022-01-25
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

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  8. Article ; Online: Modulating the Electrochemical Intercalation of Graphene Interfaces with α-RuCl

    Nessralla, Jonathon / Larson, Daniel T / Taniguchi, Takashi / Watanabe, Kenji / Kaxiras, Efthimios / Bediako, D Kwabena

    Nano letters

    2023  Volume 23, Issue 22, Page(s) 10334–10341

    Abstract: Intercalation reactions modify the charge density in van der Waals (vdW) materials through coupled electronic-ionic charge accumulation and are susceptible to modulation by interlayer hybridization in vdW heterostructures. Here, we demonstrate that ... ...

    Abstract Intercalation reactions modify the charge density in van der Waals (vdW) materials through coupled electronic-ionic charge accumulation and are susceptible to modulation by interlayer hybridization in vdW heterostructures. Here, we demonstrate that charge transfer between graphene and α-RuCl
    Language English
    Publishing date 2023-11-13
    Publishing country United States
    Document type Journal Article
    ISSN 1530-6992
    ISSN (online) 1530-6992
    DOI 10.1021/acs.nanolett.3c02877
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Multiple Epidemic Wave Model of the COVID-19 Pandemic: Modeling Study.

    Kaxiras, Efthimios / Neofotistos, Georgios

    Journal of medical Internet research

    2020  Volume 22, Issue 7, Page(s) e20912

    Abstract: Background: Intervention measures have been implemented around the world to mitigate the spread of the coronavirus disease (COVID-19) pandemic. Understanding the dynamics of the disease spread and the effectiveness of the interventions is essential in ... ...

    Abstract Background: Intervention measures have been implemented around the world to mitigate the spread of the coronavirus disease (COVID-19) pandemic. Understanding the dynamics of the disease spread and the effectiveness of the interventions is essential in predicting its future evolution.
    Objective: The aim of this study is to simulate the effect of different social distancing interventions and investigate whether their timing and stringency can lead to multiple waves (subepidemics), which can provide a better fit to the wavy behavior observed in the infected population curve in the majority of countries.
    Methods: We have designed and run agent-based simulations and a multiple wave model to fit the infected population data for many countries. We have also developed a novel Pandemic Response Index to provide a quantitative and objective way of ranking countries according to their COVID-19 response performance.
    Results: We have analyzed data from 18 countries based on the multiple wave (subepidemics) hypothesis and present the relevant parameters. Multiple waves have been identified and were found to describe the data better. The effectiveness of intervention measures can be inferred by the peak intensities of the waves. Countries imposing fast and stringent interventions exhibit multiple waves with declining peak intensities. This result strongly corroborated with agent-based simulations outcomes. We also provided an estimate of how much lower the number of infections could have been if early and strict intervention measures had been taken to stop the spread at the first wave, as actually happened for a handful of countries. A novel index, the Pandemic Response Index, was constructed, and based on the model's results, an index value was assigned to each country, quantifying in an objective manner the country's response to the pandemic.
    Conclusions: Our results support the hypothesis that the COVID-19 pandemic can be successfully modeled as a series of epidemic waves (subepidemics) and that it is possible to infer to what extent the imposition of early intervention measures can slow the spread of the disease.
    MeSH term(s) Algorithms ; Betacoronavirus ; COVID-19 ; Communicable Disease Control ; Computer Simulation ; Coronavirus Infections/epidemiology ; Forecasting ; Global Health ; Humans ; Pandemics ; Pneumonia, Viral/epidemiology ; Population Dynamics ; Public Health Informatics/methods ; Quarantine ; SARS-CoV-2
    Keywords covid19
    Language English
    Publishing date 2020-07-30
    Publishing country Canada
    Document type Journal Article
    ZDB-ID 2028830-X
    ISSN 1438-8871 ; 1438-8871
    ISSN (online) 1438-8871
    ISSN 1438-8871
    DOI 10.2196/20912
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Book ; Online: One-Dimensional Moir\'e Physics and Chemistry in Heterostrained Bilayer Graphene

    Schleder, Gabriel R. / Pizzochero, Michele / Kaxiras, Efthimios

    2023  

    Abstract: Twisted bilayer graphene (tBLG) has emerged as a promising platform to explore exotic electronic phases. However, the formation of moir\'e patterns in tBLG has thus far been confined to the introduction of twist angles between the layers. Here, we ... ...

    Abstract Twisted bilayer graphene (tBLG) has emerged as a promising platform to explore exotic electronic phases. However, the formation of moir\'e patterns in tBLG has thus far been confined to the introduction of twist angles between the layers. Here, we propose heterostrained bilayer graphene (hBLG), as an alternative avenue to access twist-angle-free moir\'e physics via lattice mismatch. Using atomistic and first-principles calculations, we demonstrate that uniaxial heterostrain can promote isolated flat electronic bands around the Fermi level. Furthermore, the heterostrain-induced out-of-plane lattice relaxation may lead to a spatially modulated reactivity of the surface layer, paving the way for the moir\'e-driven chemistry and magnetism. We anticipate that our findings can be readily generalized to other layered materials.
    Keywords Condensed Matter - Materials Science ; Condensed Matter - Mesoscale and Nanoscale Physics
    Subject code 612
    Publishing date 2023-06-16
    Publishing country us
    Document type Book ; Online
    Database BASE - Bielefeld Academic Search Engine (life sciences selection)

    Full text online

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