XXI-Brazilian Symposium of Theoretical Chemistry (SBQT2021)

ISSN: 1610-2940 (Print) 0948-5023 (Online)

In this topical collection (33 articles)

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  1. No Access

    Original Paper

    Investigation of G4(MP2)-XK theory for antimony compounds’ thermochemistry

    Cleuton de Souza Silva, Francisco das Chagas Alves Lima Article:386

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    Original Paper

    Noncovalent interactions as a solution for the metal-free one-pot asymmetric synthesis of (S)-2-aryl-2,3-dihydro-4(1H)-quinolones

    Patrick de Lima Lopes Rocha… Article:369

  3. No Access

    Original Paper

    Zn-doping and oxygen vacancy effects on the reactivity and properties of monoclinic and tetragonal ZrO2: a DFT study

    Rafael R. C. Mancera, Viviane S. Vaiss… Article:358

  4. Original Paper

    Reactivity and binding mode of disulfiram, its metabolites, and derivatives in SARS-CoV-2 PLpro: insights from computational chemistry studies

    Pablo Andrei Nogara, Folorunsho Bright Omage… Article:354
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    Original Paper

    Tuning the visible-NIR absorption of azulenocyanine-based photosensitizers

    Kevin Granados-Tavera, Michael Zambrano-Angulo… Article:344

  6. Original Paper

    Crystal growth, crystal structure determination, and computational studies of a new mixed (NH4)2Mn1–xZnx(SO4)2(H2O)6 Tutton salt

    João G. Oliveira Neto, Jailton R. Viana… Article:341
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  7. No Access

    Original Paper

    The effect of positional disorder and the Beer-Lambert law in organic photovoltaics

    Renata Lopes Reis, Demétrio A. da Silva Filho Article:330

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    Original Paper

    Modelling the adsorption on oxidized carbon nanotubes using a statistical mechanics approach

    Márcio Oliveira Alves, Paulo Fernando Ribeiro Ortega… Article:318

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    Original Paper

    GCMC and electronic evaluation of pesticide capture by IRMOF systems

    Nailton Martins Rodrigues, Matheus Figueiredo de Souza… Article:316

  10. No Access

    Original Paper

    Understanding the reaction mechanism of the CO2 and cyclohexene oxide copolymerization catalyzed by zinc(II) and magnesium(II) catalysts: a DFT approach

    Lucas W. de Lima, Sara Figueirêdo de Alcântara Morais… Article:314

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    Original Paper

    Kinetic and thermodynamic investigations on the HF elimination reactions from neutral and ionized CF3CH2F

    Víctor S. A. Bonfim, Leonardo Baptista… Article:309

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    Original Paper

    Electronic structure and physicochemical properties of the metal and semimetal oxide nanoclusters

    Giovana V. Fonseca, Gabriel F. S. Fernandes… Article:307

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    Original Paper

    Infrared intensities of \((B_{6}C)^{2-}\) : a true challenge for DFT methods

    Wagner E. Richter, Leonardo J. Duarte Article:301

  14. No Access

    Original Paper

    Ammonia quantum tunneling in cold rare-gas He and Ar clusters and factorial design approach for methodology evaluation

    Caio M. Porto, Gabriel de A. Barros, Lucas C. Santana… Article:293

  15. No Access

    Original Paper

    Adsorbate-adsorbent potential energy function from second virial coefficient data: a non-linear Hopfield Neural Network approach

    Felipe Silva Carvalho, João Pedro Braga… Article:286

  16. No Access

    Original Paper

    Brueckner Doubles variation of W1 theory (W1BD) adapted to pseudopotential: W1BDCEP theory

    Thiago Soares Silva, Állefe Barbosa Cruz… Article:284

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    Original Paper

    Formation of phosphorus monoxide through the \(\mathbf {P}(^{4}S)+\mathbf {O}_{\mathbf {2}}(^{3}\Sigma ^{-})\rightarrow \mathbf {O}(^{3}P)+\mathbf {PO}(^{2}\Pi )\) reaction

    Alexandre C. R. Gomes, Carlos M. R. Rocha, Ahren W. Jasper… Article:259

  18. No Access

    Original Paper

    A DFT study of the adsorption of O2 and [Fe(H2O)2(OH)3] on the (001) and (112) surfaces of chalcopyrite

    Selma Fabiana Bazan, Hélio Anderson Duarte… Article:257

  19. No Access

    Original Paper

    Comparison among several vibronic coupling methods

    Amanda D. Torres, Carlos E. V. de Moura… Article:253

  20. No Access

    Original Paper

    In silico study of tacrine and acetylcholine binding profile with human acetylcholinesterase: docking and electronic structure

    Letícia A. Nascimento, Érica C. M. Nascimento… Article:252
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