Topical Collection QUITEL 2013

Articles (55 in this collection)

1. Theoretical study of stereoselectivity of the [1 + 2] cycloaddition reaction between (1S,3R,8S)-2,2-dichloro-3,7,7,10-tetramethyltricyclo[6,4,0,0^1.3]dodec-9-ene and dibromocarbene using density functional theory (DFT) B3LYP/6-31G*(d)

   Authors

   • Abdellah Zeroual
   • Ahmed Benharref
   • Abdeslam El Hajbi

   • Content type: Original Paper
   • Published: 17 February 2015

   • Article: 44

   

2. Exploratory conformational study of (+)-catechin. Modeling of the polarizability and electric dipole moment

   Authors

   • Erika N. Bentz
   • Alicia B. Pomilio
   • Rosana M. Lobayan

   • Content type: Original Paper
   • Published: 29 November 2014

   • Article: 2522

   

3. Constant pressure hybrid Monte Carlo simulations in GROMACS

   Authors (first, second and last of 4)

   • Mario Fernández-Pendás
   • Bruno Escribano
   • Elena Akhmatskaya

   • Content type: Original Paper
   • Published: 19 November 2014

   • Article: 2487

   

4. Computational study of antimalarial pyrazole alkaloids from Newbouldia laevis

   Authors

   • Liliana Mammino
   • Mireille K. Bilonda

   • Content type: Original Paper
   • Published: 29 October 2014

   • Article: 2464

   

5. Antioxidant activity of flavonoids: a QSAR modeling using Fukui indices descriptors

   Authors

   • Houria Djeradi
   • Ali Rahmouni
   • Abdelkrim Cheriti

   • Content type: Original Paper
   • Published: 14 October 2014

   • Article: 2476

   

6. Hydration gibbs free energies of open and closed shell trivalent lanthanide and actinide cations from polarizable molecular dynamics

   Authors (first, second and last of 6)

   • Aude Marjolin
   • Christophe Gourlaouen
   • Jean-Pierre Dognon

   • Content type: Original Paper
   • Published: 09 October 2014

   • Article: 2471

   

7. Comparative density functional theory based study of the reactivity of Cu, Ag, and Au nanoparticles and of (111) surfaces toward CO oxidation and NO₂ reduction

   Authors (first, second and last of 5)

   • B. Pascucci
   • G. S. Otero
   • M. M. Branda

   • Content type: Original Paper
   • Published: 11 September 2014

   • Article: 2448

   

8. Theoretical study on the influence of the Mg²⁺ and Al³⁺ octahedral cations on the vibrational spectra of the hydroxy groups of dioctahedral 2:1 phyllosilicate models

   Authors (first, second and last of 5)

   • N. Hernández-Haro
   • J. Ortega-Castro
   • A. Hernández-Laguna

   • Content type: Original Paper
   • Published: 03 September 2014

   • Article: 2402

   

9. Alkyl substituent effect on density, viscosity and chemical behavior of 1-alkyl-3-methylimidazolium chloride

   Authors (first, second and last of 4)

   • Lourdes del Olmo
   • Isabel Lage-Estebanez
   • José M. García de la Vega

   • Content type: Original Paper
   • Published: 23 August 2014

   • Article: 2392

   

10. Theoretical study of the hydrogen bonding and infrared spectroscopy in the cis-vacant polymorph of dioctahedral 2:1 phyllosilicates

    Authors

    • Elizabeth Escamilla-Roa
    • Alfonso Hernández-Laguna
    • C. Ignacio Sainz-Díaz

    • Content type: Original Paper
    • Published: 22 August 2014

    • Article: 2404

    

11. Study of the chelating properties of Ge(OH)₂ functionality as metal binding group for Zn²⁺ cation in simplified protease-like environments: a DFT analysis

    Authors

    • Pilar Gema Rodríguez Ortega
    • Manuel Montejo
    • Juan Jesús López González

    • Content type: Original Paper
    • Published: 22 August 2014

    • Article: 2430

    

12. The mechanism of Menshutkin reaction in gas and solvent phases from the perspective of reaction electronic flux

    Authors (first, second and last of 6)

    • Santanab Giri
    • Ricardo Inostroza-Rivera
    • Alejandro Toro-Labbé

    • Content type: Original Paper
    • Published: 19 August 2014

    • Article: 2353

    

13. Evidence of a long C-C attractive interaction in cerussite mineral: QTAIM and ELF analyses

    Authors

    • Isaac Vidal
    • Antonio Sánchez Navas

    • Content type: Original Paper
    • Published: 17 August 2014

    • Article: 2425

    

14. On the chemical behavior of C₆₀ hosting H₂O and other isoelectronic neutral molecules

    Authors (first, second and last of 5)

    • Annia Galano
    • Adriana Pérez-González
    • Jorge Rafael León-Carmona

    • Content type: Original Paper
    • Published: 14 August 2014

    • Article: 2412

    

15. Silver- and gold-mediated nucleobase bonding

    Authors

    • Paulo H. Acioli
    • Sudha Srinivas

    • Content type: Original Paper
    • Published: 10 August 2014

    • Article: 2391

    

16. Insight into the informational-structure behavior of the Diels-Alder reaction of cyclopentadiene and maleic anhydride

    Authors (first, second and last of 8)

    • Moyocoyani Molina-Espíritu
    • Rodolfo O. Esquivel
    • Catalina Soriano-Correa

    • Content type: Original Paper
    • Published: 03 August 2014

    • Article: 2361

    

17. Developing polarizable potential for molecular dynamics of Cm(III)-carbonate complexes in liquid water

    Authors

    • Riccardo Spezia
    • Yannick Jeanvoine
    • Rodolphe Vuilleumier

    • Content type: Original Paper
    • Published: 03 August 2014

    • Article: 2398

    

18. Europium doped zinc sulfide: a correlation between experimental and theoretical calculations

    Authors (first, second and last of 7)

    • Mateus M. Ferrer
    • Yuri V. B. de Santana
    • Julio R. Sambrano

    • Content type: Original Paper
    • Published: 01 August 2014

    • Article: 2375

    

19. Comparison of several protocols for the computational prediction of the maximum absorption wavelength of chrysanthemin

    Authors (first, second and last of 4)

    • Rody Soto-Rojo
    • Jesús Baldenebro-López
    • Daniel Glossman-Mitnik

    • Content type: Original Paper
    • Published: 25 July 2014

    • Article: 2378

    

20. Topological analyses of time-dependent electronic structures: application to electron-transfers in methionine enkephalin

    Authors (first, second and last of 5)

    • Julien Pilmé
    • Eleonora Luppi
    • Aurélien de la Lande

    • Content type: Original Paper
    • Published: 25 July 2014

    • Article: 2368

    

21. A theoretical study on diastereoselective oxidative dearomatization by iodoxybenzoic acid

    Authors (first, second and last of 5)

    • Vincent Tognetti
    • Agathe Boulangé
    • Laurent Joubert

    • Content type: Original Paper
    • Published: 20 July 2014

    • Article: 2342

    

22. A DFT study on the adsorption of benzodiazepines to vermiculite surfaces

    Authors

    • A. J. Palace Carvalho
    • A. V. Dordio
    • J. P. Prates Ramalho

    • Content type: Original Paper
    • Published: 11 July 2014

    • Article: 2336

    

23. Evaluation of the antiradical activity of hyperjovinol-A utilizing donor-acceptor maps

    Authors

    • Rogelio A. Delgado Alfaro
    • Zeferino Gomez-Sandoval
    • Liliana Mammino

    • Content type: Original Paper
    • Published: 11 July 2014

    • Article: 2337

    

24. Biomimetic polymers of plant cutin: an approach from molecular modeling

    Authors (first, second and last of 5)

    • Miguel A. San-Miguel
    • Jaime Oviedo
    • Jose Jesus Benitez

    • Content type: Original Paper
    • Published: 05 July 2014

    • Article: 2329

    

25. Computational chemistry of natural products: a comparison of the chemical reactivity of isonaringin calculated with the M06 family of density functionals

    Authors

    • Daniel Glossman-Mitnik

    • Content type: Original Paper
    • Published: 04 July 2014

    • Article: 2316

    

26. Indigo adsorption on a silicate surface: a theoretical density functional study

    Authors (first, second and last of 4)

    • Cristina Iuga
    • C. Ignacio Sainz-Díaz
    • Annik Vivier-Bunge

    • Content type: Original Paper
    • Published: 24 June 2014

    • Article: 2318

    

27. Complexity measure and quantum shape-phase transitions in the two-dimensional limit of the vibron model

    Authors

    • Elvira Romera
    • Manuel Calixto
    • Ágnes Nagy

    • Content type: Original Paper
    • Published: 20 June 2014

    • Article: 2237

    

28. Natural bond orbital/natural J-coupling study of vicinal couplings

    Authors

    • José M. García de la Vega
    • Jesús San Fabián

    • Content type: Original Paper
    • Published: 20 June 2014

    • Article: 2225

    

29. Computational study of interactions and nuclear magnetic shielding constants in linear chains of formamide clusters

    Authors

    • Marina Sánchez
    • Rita Prosmiti
    • Gerardo Delgado-Barrio

    • Content type: Original Paper
    • Published: 20 June 2014

    • Article: 2320

    

30. Structural and electronic study of neutral, positive, and negative small rhodium clusters [Rh_n, Rh_n ⁺, Rh_n ^- ; n = 10-13]

    Authors

    • M. A. Mora
    • M. A. Mora-Ramirez

    • Content type: Original Paper
    • Published: 19 June 2014

    • Article: 2299

    

31. A rational reduction of CI expansions: combining localized molecular orbitals and selected charge excitations

    Authors (first, second and last of 5)

    • Tim Krah
    • Nadia Ben Amor
    • Vincent Robert

    • Content type: Original Paper
    • Published: 17 June 2014

    • Article: 2240

    

32. Substituent effects on molecular properties of dicarba-closo-dodecarborane derivatives

    Authors

    • Georgia M. A. Junqueira
    • Fernando Sato

    • Content type: Original Paper
    • Published: 17 June 2014

    • Article: 2275

    

33. DFT study of sulfur derivatives of cumulenes and their protonated forms of interstellar interest and calculations of dissociation energies of protonated forms (SC(CH)C_n-2S)⁺ (n = 3-8)

    Authors

    • Mohamed Ali Benmensour
    • Sema Djennane-Bousmaha
    • Abdou Boucekkine

    • Content type: Original Paper
    • Published: 17 June 2014

    • Article: 2295

    

34. Deducing the molecular properties of zwitterionic, protonated, deprotonated, and double-deprotonated forms of L-cysteine from vibrational spectroscopy (IR, Raman, VCD) and quantum chemical calculations

    Authors (first, second and last of 4)

    • María Mar Quesada-Moreno
    • Juan Ramón Avilés-Moreno
    • Juan Jesús López-González

    • Content type: Original Paper
    • Published: 12 June 2014

    • Article: 2229

    

35. CO, CO₂ and H₂ adsorption on ZnO, CeO₂, and ZnO/CeO₂ surfaces: DFT simulations

    Authors

    • Walter G. Reimers
    • Miguel A. Baltanás
    • María M. Branda

    • Content type: Original Paper
    • Published: 07 June 2014

    • Article: 2270

    

36. Franck–Condon factors using supervised artificial neural networks. I. The CF⁺ cation

    Authors (first, second and last of 4)

    • Lourdes Sandoval
    • José M. Amero
    • Alejandro Palma

    • Content type: Original Paper
    • Published: 01 June 2014

    • Article: 2300

    

37. Theoretical insight into the mechanism for the inhibition of the cysteine protease cathepsin B by 1,2,4-thiadiazole derivatives

    Authors (first, second and last of 5)

    • Mauricio Angel Vega-Teijido
    • Sarah El Chamy Maluf
    • Oscar N. Ventura

    • Content type: Original Paper
    • Published: 01 June 2014

    • Article: 2254

    

38. DFT investigation of the mismatched base pairs (T-Hg-T)₃, (U-Hg-U)₃, d(T-Hg-T)₂, and d(U-Hg-U)₂

    Authors

    • Tiziana Marino

    • Content type: Original Paper
    • Published: 31 May 2014

    • Article: 2303

    

39. Electron density analysis of 1-butyl-3-methylimidazolium chloride ionic liquid

    Authors (first, second and last of 4)

    • Lourdes del Olmo
    • Cercis Morera-Boado
    • José M. García de la Vega

    • Content type: Original Paper
    • Published: 31 May 2014

    • Article: 2175

    

40. Redox properties of biscyclopentadienyl uranium(V) imido-halide complexes: a relativistic DFT study

    Authors (first, second and last of 4)

    • Aziz Elkechai
    • Farida Kias
    • Abdou Boucekkine

    • Content type: Original Paper
    • Published: 31 May 2014

    • Article: 2294

    

41. Cluster solvation models of carbon nanostructures: extension to fullerenes, tubes, and buds

    Authors

    • Francisco Torrens
    • Gloria Castellano

    • Content type: Original Paper
    • Published: 29 May 2014

    • Article: 2263

    

42. Deamination features of 5-hydroxymethylcytosine, a radical and enzymatic DNA oxidation product

    Authors (first, second and last of 5)

    • André Grand
    • Nelly Jorge
    • Leif A. Eriksson

    • Content type: Original Paper
    • Published: 27 May 2014

    • Article: 2290

    

43. Theoretical study of the gas-phase thermolysis of 3-methyl-1,2,4,5-tetroxane

    Authors (first, second and last of 5)

    • Mariela Inés Profeta
    • Jorge Marcelo Romero
    • Alfonso Hernández-Laguna

    • Content type: Original Paper
    • Published: 22 May 2014

    • Article: 2224

    

44. Analyses of cobalt–ligand and potassium–ligand bond lengths in metalloproteins: trends and patterns

    Authors (first, second and last of 7)

    • Natércia F. Brás
    • António J. M. Ribeiro
    • Maria J. Ramos

    • Content type: Original Paper
    • Published: 22 May 2014

    • Article: 2271

    

45. Quantum chemical study of atmospheric aggregates: HCl•HNO₃•H₂SO₄

    Authors

    • Marian Verdes
    • Miguel Paniagua

    • Content type: Original Paper
    • Published: 21 May 2014

    • Article: 2232

    

46. Quartic canonical force field in curvilinear internal coordinates for XY₃ (D _3h ) molecules. The case of the BH₃ molecule

    Authors (first, second and last of 4)

    • Consuelo Rosales Ródenas
    • Juana Vázquez Quesada
    • Juan Jesús López González

    • Content type: Original Paper
    • Published: 15 May 2014

    • Article: 2222

    

47. Modeling proton-induced damage on 2-deoxy-D-ribose. Conformational analysis

    Authors (first, second and last of 8)

    • M. A. Hervé du Penhoat
    • P. López-Tarifa
    • M. C. Bacchus-Montabonel

    • Content type: Original Paper
    • Published: 09 May 2014

    • Article: 2221

    

48. Theoretical mechanistic study of the formic acid decomposition assisted by a Ru(II)-phosphine catalyst

    Authors

    • Gloria Mazzone
    • Marta E. Alberto
    • Emilia Sicilia

    • Content type: Original Paper
    • Published: 09 May 2014

    • Article: 2250

    

49. A theoretical and experimental evaluation of imidazolium-based ionic liquids for atmospheric mercury capture

    Authors (first, second and last of 6)

    • Cristina Iuga
    • Corina Solís
    • Annik Vivier-Bunge

    • Content type: Original Paper
    • Published: 15 April 2014

    • Article: 2186

    

50. DFT study of the mechanism of the reaction of aminoguanidine with methylglyoxal

    Authors (first, second and last of 4)

    • Christian Solís-Calero
    • Joaquín Ortega-Castro
    • Francisco Muñoz

    • Content type: Original Paper
    • Published: 05 April 2014

    • Article: 2202