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  1. Article ; Online: Evaluating quantum entanglement generation in two-dimensional graphene systems through lithium ion interactions: A DFT-based study.

    Silva, Lucas de S / Colherinhas, Guilherme / Cardoso, Wesley B

    Journal of computational chemistry

    2024  Volume 45, Issue 13, Page(s) 1002–1007

    Abstract: In this article, we employed concepts from Density Functional Theory to investigate the interaction energy behavior between the fragments of two-dimensional systems composed of graphene-based materials and lithium ions. Specifically, the proposed system ... ...

    Abstract In this article, we employed concepts from Density Functional Theory to investigate the interaction energy behavior between the fragments of two-dimensional systems composed of graphene-based materials and lithium ions. Specifically, the proposed system consists of two graphene sheets separated by a controlled distance (face-to-face), with a lithium ion positioned at the center of this separation. Additionally, we examined potential electronic transitions within these systems and assessed the feasibility of quantum entanglement generation and manipulation. Our findings revealed that the interaction energies within the analyzed systems exhibited behavior akin to that described by the Lennard-Jones potential, which characterizes systems with favorable energy for their formation. The results further yielded estimates for the constants
    Language English
    Publishing date 2024-01-11
    Publishing country United States
    Document type Journal Article
    ZDB-ID 1479181-X
    ISSN 1096-987X ; 0192-8651
    ISSN (online) 1096-987X
    ISSN 0192-8651
    DOI 10.1002/jcc.27303
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  2. Article: Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors.

    Cardoso, Wesley B / Mendanha, Sebastião A

    Journal of molecular structure

    2020  Volume 1225, Page(s) 129143

    Abstract: In this paper we investigate 10 different HIV protease inhibitors (HPIs) as possible repurposed-drugs candidates against SARS-CoV-2. To this end, we execute molecular docking and molecular dynamics simulations. ... ...

    Abstract In this paper we investigate 10 different HIV protease inhibitors (HPIs) as possible repurposed-drugs candidates against SARS-CoV-2. To this end, we execute molecular docking and molecular dynamics simulations. The
    Keywords covid19
    Language English
    Publishing date 2020-08-23
    Publishing country Netherlands
    Document type Journal Article
    ZDB-ID 194476-9
    ISSN 0022-2860 ; 0377-046X
    ISSN 0022-2860 ; 0377-046X
    DOI 10.1016/j.molstruc.2020.129143
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  3. Article ; Online: Anderson localization induced by interaction in linearly coupled binary Bose-Einstein condensates.

    Dos Santos, Mateus C P / Cardoso, Wesley B

    Physical review. E

    2021  Volume 103, Issue 5-1, Page(s) 52210

    Abstract: In this paper we investigate the existence of Anderson localization induced by one specific component of a binary Bose-Einstein condensate (BEC). We use a mean-field approach, in which each type of particle of the BEC is considered as a specific field, ... ...

    Abstract In this paper we investigate the existence of Anderson localization induced by one specific component of a binary Bose-Einstein condensate (BEC). We use a mean-field approach, in which each type of particle of the BEC is considered as a specific field, and we consider that only one kind of particle is subject to a quasiperiodic potential, which induces a localization in the partner field. We assume the system is under a Rabi coupling, i.e., a linear coupling mixing the two-field component, and we investigate the conditions associated with the parameter values of the system for observing the localization. Numerical simulations are performed, confirming the existence of Anderson localization in the partner field.
    Language English
    Publishing date 2021-06-17
    Publishing country United States
    Document type Journal Article
    ZDB-ID 2844562-4
    ISSN 2470-0053 ; 2470-0045
    ISSN (online) 2470-0053
    ISSN 2470-0045
    DOI 10.1103/PhysRevE.103.052210
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  4. Article: Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors

    Cardoso, Wesley B. / Mendanha, Sebastião A.

    Journal of Molecular Structure

    Abstract: In this paper we investigate 10 different HIV protease inhibitors (HPIs) as possible repurposed-drugs candidates against SARS-CoV-2 To this end, we execute molecular docking and molecular dynamics simulations The in silico data demonstrated that despite ... ...

    Abstract In this paper we investigate 10 different HIV protease inhibitors (HPIs) as possible repurposed-drugs candidates against SARS-CoV-2 To this end, we execute molecular docking and molecular dynamics simulations The in silico data demonstrated that despite their molecular differences, all HPIs presented a similar behavior for the parameters analyzed, with the exception of Nelfinavir that showed better results for most of the molecular dynamics parameters in comparison with the N3 inhibitor
    Keywords covid19
    Publisher WHO
    Document type Article
    Note WHO #Covidence: #726797
    Database COVID19

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  5. Article ; Online: Double-layer Bose-Einstein condensates: A quantum phase transition in the transverse direction, and reduction to two dimensions.

    Dos Santos, Mateus C P / Malomed, Boris A / Cardoso, Wesley B

    Physical review. E

    2020  Volume 102, Issue 4-1, Page(s) 42209

    Abstract: We revisit the problem of the reduction of the three-dimensional (3D) dynamics of Bose-Einstein condensates, under the action of strong confinement in one direction (z), to a 2D mean-field equation. We address this problem for the confining potential ... ...

    Abstract We revisit the problem of the reduction of the three-dimensional (3D) dynamics of Bose-Einstein condensates, under the action of strong confinement in one direction (z), to a 2D mean-field equation. We address this problem for the confining potential with a singular term, viz., V_{z}(z)=2z^{2}+ζ^{2}/z^{2}, with constant ζ. A quantum phase transition is induced by the latter term, between the ground state (GS) of the harmonic oscillator and the 3D condensate split in two parallel noninteracting layers, which is a manifestation of the "superselection" effect. A realization of the respective physical setting is proposed, making use of resonant coupling to an optical field, with the resonance detuning modulated along z. The reduction of the full 3D Gross-Pitaevskii equation (GPE) to the 2D nonpolynomial Schrödinger equation (NPSE) is based on the factorized ansatz, with the z -dependent multiplier represented by an exact GS solution of the 1D Schrödinger equation with potential V_{z}(z). For both repulsive and attractive signs of the nonlinearity, the 2D NPSE produces GS and vortex states, that are virtually indistinguishable from the respective numerical solutions provided by full 3D GPE. In the case of the self-attraction, the threshold for the onset of the collapse, predicted by the 2D NPSE, is also virtually identical to its counterpart obtained from the 3D equation. In the same case, stability and instability of vortices with topological charge S=1, 2, and 3 are considered in detail. Thus, the procedure of the spatial-dimension reduction, 3D → 2D, produces very accurate results, and it may be used in other settings.
    Language English
    Publishing date 2020-11-20
    Publishing country United States
    Document type Journal Article
    ZDB-ID 2844562-4
    ISSN 2470-0053 ; 2470-0045
    ISSN (online) 2470-0053
    ISSN 2470-0045
    DOI 10.1103/PhysRevE.102.042209
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  6. Article ; Online: Localized solutions of Lugiato-Lefever equations with focused pump.

    Cardoso, Wesley B / Salasnich, Luca / Malomed, Boris A

    Scientific reports

    2017  Volume 7, Issue 1, Page(s) 16876

    Abstract: Lugiato-Lefever (LL) equations in one and two dimensions (1D and 2D) accurately describe the dynamics of optical fields in pumped lossy cavities with the intrinsic Kerr nonlinearity. The external pump is usually assumed to be uniform, but it can be made ... ...

    Abstract Lugiato-Lefever (LL) equations in one and two dimensions (1D and 2D) accurately describe the dynamics of optical fields in pumped lossy cavities with the intrinsic Kerr nonlinearity. The external pump is usually assumed to be uniform, but it can be made tightly focused too-in particular, for building small pixels. We obtain solutions of the LL equations, with both the focusing and defocusing intrinsic nonlinearity, for 1D and 2D confined modes supported by the localized pump. In the 1D setting, we first develop a simple perturbation theory, based in the sech ansatz, in the case of weak pump and loss. Then, a family of exact analytical solutions for spatially confined modes is produced for the pump focused in the form of a delta-function, with a nonlinear loss (two-photon absorption) added to the LL model. Numerical findings demonstrate that these exact solutions are stable, both dynamically and structurally (the latter means that stable numerical solutions close to the exact ones are found when a specific condition, necessary for the existence of the analytical solution, does not hold). In 2D, vast families of stable confined modes are produced by means of a variational approximation and full numerical simulations.
    Language English
    Publishing date 2017-12-04
    Publishing country England
    Document type Journal Article ; Research Support, U.S. Gov't, Non-P.H.S. ; Research Support, Non-U.S. Gov't
    ZDB-ID 2615211-3
    ISSN 2045-2322 ; 2045-2322
    ISSN (online) 2045-2322
    ISSN 2045-2322
    DOI 10.1038/s41598-017-16981-3
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  7. Article ; Online: Robust Entanglement Generation in Lithium Ions Mediated by Graphene Quantum Dots Interaction.

    Cardoso, Wesley B / Avelar, Ardiley T / de Almeida, Norton G / Colherinhas, Guilherme

    The journal of physical chemistry. A

    2019  Volume 123, Issue 9, Page(s) 1790–1795

    Abstract: In this work, we propose and investigate numerically the electronic transitions of a new system useful for quantum information tasks composed by a graphene quantum dot (GQD) interacting with two ... ...

    Abstract In this work, we propose and investigate numerically the electronic transitions of a new system useful for quantum information tasks composed by a graphene quantum dot (GQD) interacting with two Li
    Language English
    Publishing date 2019-02-21
    Publishing country United States
    Document type Journal Article
    ISSN 1520-5215
    ISSN (online) 1520-5215
    DOI 10.1021/acs.jpca.8b11354
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  8. Article ; Online: Molecular dynamics simulation of docking structures of SARS-CoV-2 main protease and HIV protease inhibitors

    Cardoso, Wesley B. / Mendanha, Sebastião A.

    Journal of Molecular Structure

    Volume 1225, Page(s) 129143

    Keywords Inorganic Chemistry ; Organic Chemistry ; Analytical Chemistry ; Spectroscopy ; covid19
    Language English
    Publisher Elsevier BV
    Publishing country us
    Document type Article ; Online
    ZDB-ID 194476-9
    ISSN 0022-2860 ; 0377-046X
    ISSN 0022-2860 ; 0377-046X
    DOI 10.1016/j.molstruc.2020.129143
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    In stock of ZB MED Cologne/Königswinter

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