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  1. Article ; Online: Exploring the structural, mechanical, magneto-electronic and thermophysical properties of f electron based XNpO

    Gautam, Sakshi / Gupta, Dinesh C

    Scientific reports

    2024  Volume 14, Issue 1, Page(s) 8918

    Abstract: Here, we present systematic investigation of the structural and mechanical stability, electronic profile and thermophysical properties of f-electron based ... ...

    Abstract Here, we present systematic investigation of the structural and mechanical stability, electronic profile and thermophysical properties of f-electron based XNPO
    Language English
    Publishing date 2024-04-18
    Publishing country England
    Document type Journal Article
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/s41598-024-57341-2
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Exploring the half-metallic ferromagnetism, dynamical and mechanical stability, optoelectronic and thermoelectric properties of K

    Abdullah, Danish / Gupta, Dinesh C

    Scientific reports

    2023  Volume 13, Issue 1, Page(s) 12795

    Abstract: The structural stability, optoelectronic and magnetic characteristics of ... ...

    Abstract The structural stability, optoelectronic and magnetic characteristics of K
    Language English
    Publishing date 2023-08-07
    Publishing country England
    Document type Journal Article
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/s41598-023-39230-2
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  3. Article ; Online: Tailoring the intrinsic magneto-electronic, mechanical, thermo-physical and thermoelectric response of cobalt-based Heusler alloys: an

    Gurunani, Bharti / Gupta, Dinesh C

    RSC advances

    2023  Volume 13, Issue 43, Page(s) 29959–29974

    Abstract: We conducted a comprehensive analysis of the fundamental properties of CoHfSi and CoHfGe half-Heusler alloys using density functional theory simulations implemented in Wien2k. To begin, structural optimization revealed that both alloys effectively adopt ... ...

    Abstract We conducted a comprehensive analysis of the fundamental properties of CoHfSi and CoHfGe half-Heusler alloys using density functional theory simulations implemented in Wien2k. To begin, structural optimization revealed that both alloys effectively adopt a cubic C
    Language English
    Publishing date 2023-10-13
    Publishing country England
    Document type Journal Article
    ISSN 2046-2069
    ISSN (online) 2046-2069
    DOI 10.1039/d3ra03957a
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: Exploring the electronic structure, mechanical behaviour, thermal and high-temperature thermoelectric response of CoZrSi and CoZrGe Heusler alloys.

    Gurunani, Bharti / Gupta, Dinesh C

    Scientific reports

    2023  Volume 13, Issue 1, Page(s) 22834

    Abstract: By using density functional theory, we have explored the structural, electro-mechanical, thermophysical and thermoelectric properties of CoZrSi and CoZrGe Heusler alloys. The ground state stability was determined by optimising the energy in various ... ...

    Abstract By using density functional theory, we have explored the structural, electro-mechanical, thermophysical and thermoelectric properties of CoZrSi and CoZrGe Heusler alloys. The ground state stability was determined by optimising the energy in various configurations like type I, II, and III. It was found that these alloys stabilized in the ferromagnetic phase in type I. We employed the Generalised Gradient Approximation and modified Becke-Johnson potentials to explore the electronic structure. The band structures of each of these Heusler alloys exhibit a half-metallic nature. Additionally, the computed second-order elastic parameters reveal their ductile nature of them. To understand the stability of the alloys at different pressures and temperatures, we investigated various thermodynamic parameters using the Quasi-Harmonic Debye model. We obtained the transport coefficients using the Boltzmann theory. Our findings indicate that these alloys can be used in spintronics and thermoelectric domains.
    Language English
    Publishing date 2023-12-21
    Publishing country England
    Document type Journal Article
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/s41598-023-48316-w
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: MOF magic: zirconium-based frameworks in theranostic and bio-imaging applications.

    Gupta, Dinesh K / Kumar, Santosh / Wani, Mohmmad Younus

    Journal of materials chemistry. B

    2024  Volume 12, Issue 11, Page(s) 2691–2710

    Abstract: Over the past two decades, metal-organic frameworks (MOFs) have garnered substantial scientific interest across diverse fields, spanning gas storage, catalysis, biotechnology, and more. Zirconium, abundant in nature and biologically relevant, offers an ... ...

    Abstract Over the past two decades, metal-organic frameworks (MOFs) have garnered substantial scientific interest across diverse fields, spanning gas storage, catalysis, biotechnology, and more. Zirconium, abundant in nature and biologically relevant, offers an appealing combination of high content and low toxicity. Consequently, Zr-based MOFs have emerged as promising materials with significant potential in biomedical applications. These MOFs serve as effective nanocarriers for controlled drug delivery, particularly for challenging antitumor and retroviral drugs in cancer and AIDS treatment. Additionally, they exhibit prowess in bio-imaging applications. Beyond drug delivery, Zr-MOFs are notable for their mechanical, thermal, and chemical stability, making them increasingly relevant in engineering. The rising demand for stable, non-toxic Zr-MOFs facilitating facile nanoparticle formation, especially in drug delivery and imaging, is noteworthy. This review focuses on biocompatible zirconium-based metal-organic frameworks (Zr-MOFs) for controlled delivery in treating diseases like cancer and AIDS. These MOFs play a key role in theranostic approaches, integrating diagnostics and therapy. Additionally, their utility in bio-imaging underscores their versatility in advancing medical applications.
    MeSH term(s) Humans ; Precision Medicine ; Zirconium ; Acquired Immunodeficiency Syndrome ; Metal-Organic Frameworks ; Neoplasms
    Chemical Substances Zirconium (C6V6S92N3C) ; Metal-Organic Frameworks
    Language English
    Publishing date 2024-03-13
    Publishing country England
    Document type Journal Article ; Review
    ZDB-ID 2702241-9
    ISSN 2050-7518 ; 2050-750X
    ISSN (online) 2050-7518
    ISSN 2050-750X
    DOI 10.1039/d3tb02562d
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  6. Article ; Online: DFT analogue of prospecting the spin-polarised properties of layered perovskites Ba

    Khandy, Saveer Ahmad / Gupta, Dinesh C

    Scientific reports

    2022  Volume 12, Issue 1, Page(s) 19690

    Abstract: Since the unexpected accelerated discovery of half-metallic perovskites is continuously on the rise both from basic sciences and application-oriented sides. Herein, for the first time in this carried research work, we significantly delivered a detailed ... ...

    Abstract Since the unexpected accelerated discovery of half-metallic perovskites is continuously on the rise both from basic sciences and application-oriented sides. Herein, for the first time in this carried research work, we significantly delivered a detailed analysis on one of experimentally synthesized perovskite structure Ba
    Language English
    Publishing date 2022-11-16
    Publishing country England
    Document type Journal Article
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/s41598-022-22070-x
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  7. Article ; Online: DriverFuse: An R package for analysis of next-generation sequencing datasets to identify cancer driver fusion genes.

    Roy, Shikha / Gupta, Dinesh

    PloS one

    2022  Volume 17, Issue 2, Page(s) e0262686

    Abstract: We developed the DriverFuse package to integrate orthogonal data types such as Structural Variants (SV) and Copy Number Variations (CNV) to characterize fusion genes in cancer datasets. A fusion gene is reported as a driver or passenger fusion gene, ... ...

    Abstract We developed the DriverFuse package to integrate orthogonal data types such as Structural Variants (SV) and Copy Number Variations (CNV) to characterize fusion genes in cancer datasets. A fusion gene is reported as a driver or passenger fusion gene, based on mapping SV and CNV profiles. DriverFuse generates a fusion plot of fusion genes with their mapping SV, CNV profile, domain architecture and classification of its role in cancer. The analysis facilitates discrimination of driver fusions from passenger fusions. To demonstrate the utility of DriverFuse, we analyzed two datasets, one each for CCLE (Cancer Cell Line Encyclopedia) for lung cancer and HCC1395BL for breast cancer. The analysis validates the driver fusion genes that are already reported for the datasets. Thus, DriverFuse is a valuable tool for studying the driver fusion genes in cancers, enabling the identification of recurrent complex rearrangements that provide intuitive insights into disease driver events.
    MeSH term(s) DNA Copy Number Variations
    Language English
    Publishing date 2022-02-03
    Publishing country United States
    Document type Journal Article ; Research Support, Non-U.S. Gov't
    ZDB-ID 2267670-3
    ISSN 1932-6203 ; 1932-6203
    ISSN (online) 1932-6203
    ISSN 1932-6203
    DOI 10.1371/journal.pone.0262686
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  8. Article: In-Silico Functional Annotation of

    Singh, Gagandeep / Gupta, Dinesh

    Frontiers in genetics

    2022  Volume 13, Page(s) 821516

    Abstract: Plasmodium ... ...

    Abstract Plasmodium falciparum
    Language English
    Publishing date 2022-04-04
    Publishing country Switzerland
    Document type Journal Article
    ZDB-ID 2606823-0
    ISSN 1664-8021
    ISSN 1664-8021
    DOI 10.3389/fgene.2022.821516
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  9. Article ; Online: Scrutinized the inherent spin half-metallicity and thermoelectric response of f-electron-based RbMO

    Sofi, Mudasir Younis / Gupta, Dinesh C

    Scientific reports

    2022  Volume 12, Issue 1, Page(s) 19476

    Abstract: In the hunt for novel materials, we present self-consistent ab initio simulations of the structural stability, electronic profile, and transport properties of f-electron-based ... ...

    Abstract In the hunt for novel materials, we present self-consistent ab initio simulations of the structural stability, electronic profile, and transport properties of f-electron-based RbMO
    Language English
    Publishing date 2022-11-14
    Publishing country England
    Document type Journal Article
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/s41598-022-22633-y
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  10. Article ; Online: MmcA is an electron conduit that facilitates both intracellular and extracellular electron transport in Methanosarcina acetivorans.

    Gupta, Dinesh / Chen, Keying / Elliott, Sean J / Nayak, Dipti D

    Nature communications

    2024  Volume 15, Issue 1, Page(s) 3300

    Abstract: Methanogens are a diverse group of Archaea that obligately couple energy conservation to the production of methane. Some methanogens encode alternate pathways for energy conservation, like anaerobic respiration, but the biochemical details of this ... ...

    Abstract Methanogens are a diverse group of Archaea that obligately couple energy conservation to the production of methane. Some methanogens encode alternate pathways for energy conservation, like anaerobic respiration, but the biochemical details of this process are unknown. We show that a multiheme c-type cytochrome called MmcA from Methanosarcina acetivorans is important for intracellular electron transport during methanogenesis and can also reduce extracellular electron acceptors like soluble Fe
    MeSH term(s) Electron Transport ; Methanosarcina/metabolism ; Electrons ; Oxidation-Reduction ; Cytochromes/metabolism ; Methane/metabolism
    Chemical Substances Cytochromes ; Methane (OP0UW79H66)
    Language English
    Publishing date 2024-04-17
    Publishing country England
    Document type Journal Article
    ZDB-ID 2553671-0
    ISSN 2041-1723 ; 2041-1723
    ISSN (online) 2041-1723
    ISSN 2041-1723
    DOI 10.1038/s41467-024-47564-2
    Database MEDical Literature Analysis and Retrieval System OnLINE

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