Prof. Fernando R. Ornellas Festschrift

Articles (40 in this collection)

1. Non-conservation of activation energy barriers in the same chemical process: a cooperative (effect) proton transfer on (HF)_n molecular aggregates

   Authors

   • Sara. F. de A. Morais
   • Kleber C. Mundim
   • Daví A. C. Ferreira

   • Content type: Regular Article
   • Published: 19 October 2020

   • Article: 164

   

2. Searching for distinct classes of atomic and molecular states using convergence and separability criteria

   Authors

   • Alejandro López-Castillo

   • Content type: Regular Article
   • Published: 16 August 2020

   • Article: 149

   

3. Impact of low-cost methods in the description of excimer and exciplex formation: pyrene–pyrene and pyrene–naphthalene case studies

   Authors

   • Mariana T. do Casal
   • Thiago M. Cardozo

   • Content type: Regular Article
   • Published: 10 August 2020

   • Article: 144

   

4. Three-center two-electron bonds in the boranes B₂H₆ and B₃H₈⁻ from the quantum interference perspective

   Authors

   • David Wilian Oliveira de Sousa
   • Marco Antonio Chaer Nascimento

   • Content type: Regular Article
   • Published: 05 August 2020

   • Article: 140

   

5. Heats of formation for aluminium compounds with EnAt1 and EnAt2

   Authors

   • Cleuton de Souza Silva

   • Content type: Regular Article
   • Published: 22 July 2020

   • Article: 135

6. Molecular modeling of MCPA herbicide adsorption by goethite (110) surface in dependence of pH

   Authors

   • Ivelina Georgieva
   • Michael Kersten
   • Daniel Tunega

   • Content type: Regular Article
   • Published: 17 July 2020

   • Article: 132

   

7. Analyzing the N–H^+…π interactions of protonated tryptophan and phenylalkylamines using QTAIM, NCI, and NBO

   Authors (first, second and last of 4)

   • André F. Rodrigues-Oliveira
   • Patrick R. Batista
   • Thiago C. Correra

   • Content type: Regular Article
   • Published: 14 July 2020

   • Article: 130

   

8. Excited states for hydrogen ion molecule confined by a prolate spheroidal boxes: variational approach

   Authors

   • Hugo de Oliveira Batael
   • Elso Drigo Filho

   • Content type: Regular Article
   • Published: 13 July 2020

   • Article: 129

   

9. Accurate atomic electron affinities calculated by using anionic Gaussian basis sets

   Authors (first, second and last of 4)

   • Rafael Costa-Amaral
   • Ana C. M. Tello
   • Albérico Borges Ferreira da Silva

   • Content type: Regular Article
   • Published: 09 July 2020

   • Article: 128

   

10. Quantitative assessment of intramolecular hydrogen bonds in neutral histidine

    Authors

    • Seth F. Yannacone
    • Daniel Sethio
    • Elfi Kraka

    • Content type: Regular Article
    • Published: 27 June 2020

    • Article: 125

    

11. W2SDD theory for computational thermochemistry: study of the addition of hydrogen halide to propene

    Authors

    • Caio M. Porto
    • Lucas C. Santana
    • Nelson H. Morgon

    • Content type: Regular Article
    • Published: 23 June 2020

    • Article: 121

    

12. On the radicalar properties of graphene fragments: double-hybrid DFT and perturbation theory approaches

    Authors (first, second and last of 7)

    • Michele A. Salvador
    • Felipe C. T. Antonio
    • Paula Homem-de-Mello

    • Content type: Regular Article
    • Published: 19 June 2020

    • Article: 118

    

13. A computational study of the ground and excited state acidities of synthetic analogs of red wine pyranoanthocyanins

    Authors (first, second and last of 8)

    • Jing Wang
    • Farhan Siddique
    • Adelia J. A. Aquino

    • Content type: Regular Article
    • Published: 18 June 2020

    • Article: 117

    

14. A reinvestigation of the deceptively simple reaction of toluene with OH, and the fate of the benzyl radical: a combined thermodynamic and kinetic study on the competition between OH-addition and H-abstraction reactions

    Authors (first, second and last of 6)

    • Zoi Salta
    • Agnie M. Kosmas
    • Vincenzo Barone

    • Content type: Regular Article
    • Published: 16 June 2020

    • Article: 112

    

15. Effects on the aromaticity and on the biradicaloid nature of acenes by the inclusion of a cyclobutadiene linkage

    Authors (first, second and last of 6)

    • Bruno D. Milanez
    • Julio C. V. Chagas
    • Francisco B. C. Machado

    • Content type: Regular Article
    • Published: 16 June 2020

    • Article: 113

    

16. Surface-dependent properties of α-Ag₂WO₄: a joint experimental and theoretical investigation

    Authors (first, second and last of 9)

    • Leticia O. Laier
    • Marcelo Assis
    • Elson Longo

    • Content type: Regular Article
    • Published: 10 June 2020

    • Article: 108

    

17. Radiative association of P and Cl atoms

    Authors (first, second and last of 4)

    • Carmen Maria Andreazza
    • Amaury Augusto de Almeida
    • Antonio Carlos Borin

    • Content type: Regular Article
    • Published: 30 May 2020

    • Article: 97

    

18. Carboxymethylcellulose and cellulose xanthate matrices as potential adsorbent material for potentially toxic Cr³⁺, Cu²⁺ and Cd²⁺metal ions: a theoretical study

    Authors (first, second and last of 5)

    • Davi Texeira Reis
    • Sílvio Quintino de Aguiar Filho
    • Douglas Henrique Pereira

    • Content type: Regular Article
    • Published: 25 May 2020

    • Article: 96

    

19. A DFT and wave function theory study of hydrogen adsorption on small beryllium oxide clusters

    Authors

    • Orlando Roberto-Neto
    • Edson Firmino Viana de Carvalho

    • Content type: Regular Article
    • Published: 18 May 2020

    • Article: 93

    

20. An electronic point of view on the inhibition of ALK-5 by bioactive candidates related to cancer

    Authors

    • Michell O. Almeida
    • Sergio H. D. M. Faria
    • Kathia M. Honorio

    • Content type: Regular Article
    • Published: 06 May 2020

    • Article: 91

    

21. Quantum mechanics meets scaling theory near the critical point

    Authors (first, second and last of 4)

    • Carlos Bistafa
    • Tárcius N. Ramos
    • Sylvio Canuto

    • Content type: Regular Article
    • Published: 09 April 2020

    • Article: 80

    

22. Coupled cluster spectroscopic properties of the coinage metal nitrosyls, M–NO (M = Cu, Ag, Au)

    Authors

    • Qing Lu
    • Kirk A. Peterson

    • Content type: Regular Article
    • Published: 09 April 2020

    • Article: 81

23. Intercalation of small molecules in alkali metal fullerides superconductors

    Authors

    • Renato C. da Silva
    • Cristiano C. Bastos
    • Antonio C. Pavão

    • Content type: Regular Article
    • Published: 08 April 2020

    • Article: 79

    

24. Heck arylation of acyclic olefins employing arenediazonium salts and chiral N,N ligands: new mechanistic insights from quantum-chemical calculations

    Authors (first, second and last of 4)

    • Vitor H. Menezes da Silva
    • Caio C. Oliveira
    • Ataualpa A. C. Braga

    • Content type: Regular Article
    • Published: 04 April 2020

    • Article: 77

    

25. Electron nuclear dynamics with plane wave basis sets: complete theory and formalism

    Authors

    • Erico S. Teixeira
    • Jorge A. Morales

    • Content type: Regular Article
    • Published: 02 April 2020

    • Article: 73

26. Reference spaces for multireference coupled-cluster theory: the challenge of the CoH molecule

    Authors

    • Matheus Morato F. de Moraes
    • Yuri Alexandre Aoto

    • Content type: Regular Article
    • Published: 27 March 2020

    • Article: 71

    

27. Revisiting the negative dipole moment derivatives of HNgX molecules

    Authors (first, second and last of 4)

    • Wagner E. Richter
    • Leonardo J. Duarte
    • Roy E. Bruns

    • Content type: Regular Article
    • Published: 23 March 2020

    • Article: 70

    

28. Preface

    Authors

    • Francisco B. C. Machado
    • Adélia J. A. Aquino
    • Antonio G. S. de Oliveira-Filho

    • Content type: Preface
    • Published: 21 March 2020

    • Article: 69

    

29. Determination of molecular properties for moscovium halides (McF and McCl)

    Authors

    • Régis T. Santiago
    • Roberto L. A. Haiduke

    • Content type: Regular Article
    • Published: 09 March 2020

    • Article: 60

30. A theoretical investigation of the \({{\rm SO}}({{B}^{3}\Sigma ^{-}{-}{X}^{3}\Sigma ^{-}}\)) vibronic transition using accurate analytical potential energy functions

    Authors

    • Ramon S. da Silva
    • Maikel Y. Ballester

    • Content type: Regular Article
    • Published: 04 March 2020

    • Article: 55

    

31. Theoretical and experimental electronic spectra of neutral, monoprotonated and diprotonated dapsone

    Authors (first, second and last of 4)

    • Silio Lima Moura
    • Gabriel Freire Sanzovo Fernandes
    • Luiz Fernando Araujo Ferrão

    • Content type: Regular Article
    • Published: 18 February 2020

    • Article: 53

    

32. Exact intrinsic half angular momentum from the Schrödinger equation

    Authors

    • Alejandro López-Castillo

    • Content type: Regular Article
    • Published: 18 February 2020

    • Article: 51

    

33. Hydrogen-bonded contact ion pair in gaseous chloroethane: a multi-reference configuration interaction with singles and doubles (MR-CISD) study including extensivity corrections

    Authors

    • Elizete Ventura
    • Silmar Andrade do Monte

    • Content type: Regular Article
    • Published: 14 February 2020

    • Article: 49

    

34. Probing N-heterocyclic olefin as ancillary ligand in scandium-mediated \(\hbox {CO}_2\) to CO conversion

    Authors

    • Ana Paula de Lima Batista
    • Antonio G. S. de Oliveira-Filho
    • Ataualpa A. C. Braga

    • Content type: Regular Article
    • Published: 06 February 2020

    • Article: 42

    

35. On the role of vibrational selective scaling for the calculation of enthalpies of formation using a composite method

    Authors

    • Nicola Leone da Rocha
    • Rogério Custodio

    • Content type: Regular Article
    • Published: 31 January 2020

    • Article: 38

    

36. Formation of PS through radiative association

    Authors

    • Amaury A. de Almeida
    • Carmen M. Andreazza
    • Antonio Carlos Borin

    • Content type: Regular Article
    • Published: 24 January 2020

    • Article: 33

    

37. Scaling exchange and correlation in the on-top density functional of multiconfiguration pair-density functional theory: effect on electronic excitation energies and bond energies

    Authors (first, second and last of 4)

    • Davide Presti
    • Jan Kadlec
    • Laura Gagliardi

    • Content type: Regular Article
    • Published: 23 January 2020

    • Article: 30

    

38. Computational design of synthetic receptors for drug detection: interaction between molecularly imprinted polymers and MDMA (3,4-methylenedioxymethamphetamine)

    Authors

    • T. A. Sales
    • T. C. Ramalho

    • Content type: Regular Article
    • Published: 23 January 2020

    • Article: 31

    

39. Neural network in the inverse problem of liquid argon structure factor: from gas-to-liquid radial distribution function

    Authors (first, second and last of 4)

    • F. S. Carvalho
    • J. P. Braga
    • C. E. M. Gonçalves

    • Content type: Regular Article
    • Published: 22 January 2020

    • Article: 29

    

40. Reactivity and stability of ion pairs, dimers and tetramers versus solvent polarity: S_NAr fluorination of 2-bromobenzonitrile with tetramethylammonium fluoride

    Authors

    • Ellen V. Dalessandro
    • Josefredo R. Pliego Jr.

    • Content type: Regular Article
    • Published: 18 January 2020

    • Article: 27