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  1. AU="Sandoval-Salinas, M E"
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  1. Article ; Online: Correlation

    Sandoval-Salinas, M E / Ricci, G / Pérez-Jiménez, A J / Casanova, D / Olivier, Y / Sancho-García, J C

    Physical chemistry chemical physics : PCCP

    2023  Volume 25, Issue 39, Page(s) 26417–26428

    Abstract: In this work, we focus on the understanding of the driving force behind the ... ...

    Abstract In this work, we focus on the understanding of the driving force behind the S
    Language English
    Publishing date 2023-10-11
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp02465b
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  2. Article ; Online: Electronic structure of rhombus-shaped nanographenes: system size evolution from closed- to open-shell ground states.

    Sandoval-Salinas, M E / Bernabeu-Cabañero, R / Pérez-Jiménez, A J / San-Fabián, E / Sancho-García, J C

    Physical chemistry chemical physics : PCCP

    2023  Volume 25, Issue 16, Page(s) 11697–11706

    Abstract: We theoretically study and characterize a set of rhombus-shaped nanographenes of increasing size, ... ...

    Abstract We theoretically study and characterize a set of rhombus-shaped nanographenes of increasing size, or
    Language English
    Publishing date 2023-04-26
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/d3cp01103h
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  3. Article ; Online: Excitation energies of polycylic aromatic hydrocarbons by double-hybrid functionals: Assessing the PBE0-DH and PBE-QIDH models and their range-separated versions.

    Sandoval-Salinas, M E / Brémond, E / Pérez-Jiménez, A J / Adamo, C / Sancho-García, J C

    The Journal of chemical physics

    2023  Volume 158, Issue 4, Page(s) 44105

    Abstract: A family of non-empirical double-hybrid (DH) density functionals, such as Perdew-Burke-Ernzerhof (PBE)0-DH, PBE-QIDH, and their range-separated exchange (RSX) versions RSX-0DH and RSX-QIDH, all using Perdew-Burke-Ernzerhof(PBE) exchange and ... ...

    Abstract A family of non-empirical double-hybrid (DH) density functionals, such as Perdew-Burke-Ernzerhof (PBE)0-DH, PBE-QIDH, and their range-separated exchange (RSX) versions RSX-0DH and RSX-QIDH, all using Perdew-Burke-Ernzerhof(PBE) exchange and correlationfunctionals, is applied here to calculate the excitation energies for increasingly longer linear and cyclic acenes as part of their intense benchmarking for excited states of all types. The energies for the two lowest-lying singlet
    Language English
    Publishing date 2023-01-21
    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 10.1063/5.0134946
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  4. Article ; Online: The role of topology in organic molecules: origin and comparison of the radical character in linear and cyclic oligoacenes and related oligomers.

    Pérez-Guardiola, A / Sandoval-Salinas, M E / Casanova, D / San-Fabián, E / Pérez-Jiménez, A J / Sancho-García, J C

    Physical chemistry chemical physics : PCCP

    2018  Volume 20, Issue 10, Page(s) 7112–7124

    Abstract: We discuss the nature of electron-correlation effects in carbon nanorings and nanobelts using an analysis tool known as fractional occupation number weighted electron density ( ... ...

    Abstract We discuss the nature of electron-correlation effects in carbon nanorings and nanobelts using an analysis tool known as fractional occupation number weighted electron density (ρ
    Language English
    Publishing date 2018-03-07
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/c8cp00135a
    Database MEDical Literature Analysis and Retrieval System OnLINE

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  5. Article ; Online: From cyclic nanorings to single-walled carbon nanotubes: disclosing the evolution of their electronic structure with the help of theoretical methods.

    Pérez-Guardiola, A / Ortiz-Cano, R / Sandoval-Salinas, M E / Fernández-Rossier, J / Casanova, D / Pérez-Jiménez, A J / Sancho-García, J C

    Physical chemistry chemical physics : PCCP

    2018  Volume 21, Issue 5, Page(s) 2547–2557

    Abstract: We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter, i.e. cyclic ... ...

    Abstract We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter, i.e. cyclic oligoacene or oligophenacene molecules, and disclosing how adding layers and/or end-caps (i.e. hemifullerenes) can modify their (poly)radicaloid nature. We mostly used tight-binding and finite-temperature density-based methods, the former providing a simple but intuitive picture about their electronic structure, and the latter dealing effectively with strong correlation effects by relying on a fractional occupation number weighted electron density (ρFOD), with additional RAS-SF calculations backing up the latter results. We also explore how minor structural modifications of nanotube end-caps might influence the results, showing that topology, together with the chemical nature of the systems, is pivotal for the understanding of the electronic properties of these and other related systems.
    Language English
    Publishing date 2018-11-05
    Publishing country England
    Document type Journal Article
    ZDB-ID 1476244-4
    ISSN 1463-9084 ; 1463-9076
    ISSN (online) 1463-9084
    ISSN 1463-9076
    DOI 10.1039/c8cp06615a
    Database MEDical Literature Analysis and Retrieval System OnLINE

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    Order via subito

    This service is chargeable due to the Delivery terms set by subito. Orders including an article and supplementary material will be classified as separate orders. In these cases, fees will be demanded for each order.

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