IX Symposium on Electronic Structure and Molecular Dynamics – IX SeedMol

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

In this topical collection (15 articles)

  1. No Access

    Original Paper

    Examining O \(_{2}\) adsorption on pristine and defective popgraphene sheets: A DFT study

    David A. F. Martins, Kleuton A. Lima, Fábio F. Monteiro… Article:328

  2. No Access

    Original Paper

    On the CO \(_{2}\) adsorption in a boron nitride analog for the recently synthesized biphenylene network: a DFT study

    Emanuel J. A. Santos, William F. Giozza… Article:327

  3. No Access

    Original Paper

    A theoretical protocol for the rational design of the bioinspired multifunctional hybrid material MIP@cercosporin

    Thaís A. Sales, Leonardo V. F. Ferreira, Artur G. Nogueira… Article:321

  4. No Access

    Original Paper

    Molecular basis of two pyrimidine-sulfonylurea herbicides: from supramolecular arrangement to acetolactate synthase inhibition

    Antônio S.N. Aguiar, Rogério F. Costa, Leonardo L. Borges… Article:241

  5. No Access

    Original Paper

    Evaluation interaction of graphene oxide with heparin for antiviral blockade: a study of ab initio simulations, molecular docking, and experimental analysis

    André Flores dos Santos, Mirkos Ortiz Martins… Article:235

  6. No Access

    Original Paper

    On the mechanical, electronic, and optical properties of the boron nitride analog for the recently synthesized biphenylene network: a DFT study

    F. F. Monteiro, W. F. Giozza, R. T. de Sousa Júnior… Article:215

  7. No Access

    Original Paper

    Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular \(\text {I}_{2}^{-}\) anion including breit interactions

    Luiz Guilherme Machado de Macedo… Article:207

  8. No Access

    Original Paper

    On the structural, electronic, and optical properties of L-histidine crystal: a DFT study

    F. A. R. Pereira, A. Macedo-Filho, A. M. Silva… Article:205

  9. No Access

    Original Paper

    Novel octa-graphene-like structures based on GaP and GaAs

    José A. S. Laranjeira, Nicolas F. Martins… Article:202

  10. No Access

    Original Paper

    Studies on charge transfer of enalapril maleate: from solid-state to molecular dynamics

    Ana Carolina M. Lourenço, Lauriane G. Santin… Article:197

  11. No Access

    Original Paper

    Electronic and dynamical properties of non-covalent diatomic aggregates formed by He with neutral and ionic Li and Be

    Guilherme Carlos Carvalho de Jesus… Article:190

  12. No Access

    Original Paper

    Diving into the optoelectronic properties of Cu(II) and Zn(II) curcumin complexes: a DFT and wavefunction benchmark

    Raissa Lohanna Gomes Quintino Corrêa… Article:166

  13. No Access

    Original Paper

    Inhibitory mechanism of n-MTAB AuNPs for α-synuclein aggregation

    Rui Rui Liu, Hong Lin Zhai, Min Zhu, Hai Ping Shao… Article:103

  14. Original Paper

    Comparative analysis of the reactivity of anthocyanidins, leucoanthocyanidins, and flavonols using a quantum chemistry approach

    Sergio Antônio de Souza Farias, Kauê Santana da Costa… Article:93
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  15. No Access

    Original Paper

    Theoretical and experimental study of the diastereoisomers (2S) and (2R)-naringenin-6-C-β-D-glucopyranoside obtained from Clitoria guianensis

    Állefe Barbosa Cruz, Nicolas Nascimento Ciribelli… Article:77