All Stories

  1. On the estimation of the strength of supramolecular complexes of fullerenes

    Article • International Journal of Quantum Chemistry, July 2018, Wiley

    Dr Pablo A. Denis

  2. Adsorption of polycyclic aromatic hydrocarbons and inversion barriers of curved conjugated systems inside the molecular cage ExCage6+

    Article • International Journal of Quantum Chemistry, November 2017, Wiley

    Dr Pablo A. Denis

  3. An effective tridental molecular clip for fullerenes

    Article • Journal of Physical Organic Chemistry, June 2017, Wiley

    Dr Pablo A. Denis

  4. Heteroatom Promoted Cycloadditions for Graphene

    Article • ChemistrySelect, October 2016, Wiley

    Dr Pablo A. Denis

  5. Organic nanotubes and belt shaped molecules based on norbornadiene tethers

    Article • New Journal of Chemistry, January 2016, Royal Society of Chemistry

    Dr Pablo A. Denis

  6. Buckycatcher polymer versus fullerene-buckycatcher complex: Which is stronger?

    Article • International Journal of Quantum Chemistry, September 2015, Wiley

    Dr Pablo A. Denis

  7. Structural characterization and chemical reactivity of dual doped graphene

    Article • Carbon, June 2015, Elsevier

    Dr Pablo A. Denis

  8. Stacked functionalized silicene: a powerful system to adjust the electronic structure of silicene

    Article • Physical Chemistry Chemical Physics, January 2015, Royal Society of Chemistry

    Dr Pablo A. Denis

  9. Theoretical characterization of sulfur and nitrogen dual-doped graphene

    Article • Computational and Theoretical Chemistry, December 2014, Elsevier

    Dr Pablo A. Denis

  10. Stability and Electronic Properties of Biphenylene Based Functionalized Nanoribbons and Sheets

    Article • The Journal of Physical Chemistry C, October 2014, American Chemical Society (ACS)

    Dr Pablo A. Denis

  11. Chemical Reactivity and Band-Gap Opening of Graphene Doped with Gallium, Germanium, Arsenic, and Selenium Atoms

    Article • ChemPhysChem, October 2014, Wiley

    Dr Pablo A. Denis

  12. A theoretical study on the interaction between well curved conjugated systems and fullerenes smaller than C60or larger than C70

    Article • Journal of Physical Organic Chemistry, October 2014, Wiley

    Dr Pablo A. Denis

  13. Theoretical investigation of the 9,10-bis(1,3-dithiol-2-ylidene)-9,10-dihydroanthracene (exTTF) dimer

    Article • Structural Chemistry, August 2014, Springer Science + Business Media

    Dr Pablo A. Denis

  14. New trends along hydrogen polyoxides: unusually long oxygen–oxygen bonds in H2O6and H2O7

    Article • Molecular Physics, June 2014, Taylor & Francis

    Dr Pablo A. Denis

  15. Theoretical investigation on the interaction between beryllium, magnesium and calcium with benzene, coronene, cirumcoronene and graphene

    Article • Chemical Physics, February 2014, Elsevier

    Dr Pablo A. Denis

  16. A comparative study on the performance of subphthalocyanines and corannulene derivatives as receptors for fullerenes

    Article • New Journal of Chemistry, January 2014, Royal Society of Chemistry

    Dr Pablo A. Denis

  17. Design and characterization of two strong fullerene receptors based on ball–socket interactions

    Article • Chemical Physics Letters, January 2014, Elsevier

    Dr Pablo A. Denis

  18. Heat of formation and thermochemical parameters of silole

    Article • Chemical Physics Letters, November 2013, Elsevier

    Dr Pablo A. Denis

  19. On the encapsulation of halide anions by bambus[6]uril

    Article • Computational and Theoretical Chemistry, November 2013, Elsevier

    Dr Pablo A. Denis

  20. Coupled cluster and density functional investigation of the hydrogen bond between halides, paraffines, olefins, and alkynes

    Article • Structural Chemistry, October 2013, Springer Science + Business Media

    Dr Pablo A. Denis

  21. Coupled cluster investigation on the thermochemistry of dimethyl sulphide, dimethyl disulphide and their dissociation products: the problem of the enthalpy of formation of atomic sulphur

    Article • Molecular Physics, October 2013, Taylor & Francis

    Dr Pablo A. Denis

  22. Organic Chemistry of Graphene: The Diels-Alder Reaction

    Article • Chemistry - A European Journal, October 2013, Wiley

    Dr Pablo A. Denis

  23. Comparative Study of Defect Reactivity in Graphene

    Article • The Journal of Physical Chemistry C, September 2013, American Chemical Society (ACS)

    Dr Pablo A. Denis

  24. On the Addition of Aryl Radicals to Graphene: The Importance of Nonbonded Interactions

    Article • ChemPhysChem, August 2013, Wiley

    Dr Pablo A. Denis

  25. C2V or C6V: Which is the most stable structure of the benzene–lithium complex?

    Article • Chemical Physics Letters, June 2013, Elsevier

    Dr Pablo A. Denis

  26. Theoretical characterization of hydrogen pentoxide, H2 O5

    Article • International Journal of Quantum Chemistry, March 2013, Wiley

    Dr Pablo A. Denis

  27. Chemical Reactivity of Electron-Doped and Hole-Doped Graphene

    Article • The Journal of Physical Chemistry C, February 2013, American Chemical Society (ACS)

    Dr Pablo A. Denis

  28. Concentration dependence of the band gaps of phosphorus and sulfur doped graphene

    Article • Computational Materials Science, February 2013, Elsevier

    Dr Pablo A. Denis

  29. Theoretical characterization of existing and new fullerene receptors

    Article • RSC Advances, January 2013, Royal Society of Chemistry

    Dr Pablo A. Denis

  30. Cooperative behavior in functionalized graphene: Explaining the occurrence of 1,3 cycloaddition of azomethine ylides onto graphene

    Article • Chemical Physics Letters, October 2012, Elsevier

    Dr Pablo A. Denis

  31. How is the stacking interaction of bilayer graphene affected by the presence of defects?

    Article • Computational and Theoretical Chemistry, September 2012, Elsevier

    Dr Pablo A. Denis

  32. Solution Phase Photolysis of 1,2-Dithiane Alone and with Single-Walled Carbon Nanotubes

    Article • The Journal of Physical Chemistry A, August 2012, American Chemical Society (ACS)

    Dr Pablo A. Denis

  33. Coupled cluster investigation of the axial and equatorial isomers of pyrrolidine

    Article • Molecular Physics, July 2012, Taylor & Francis

    Dr Pablo A. Denis

  34. A First-Principles Study on the Interaction between Alkyl Radicals and Graphene

    Article • Chemistry - A European Journal, April 2012, Wiley

    Dr Pablo A. Denis

  35. Interaction between alkyl radicals and single wall carbon nanotubes

    Article • Journal of Computational Chemistry, April 2012, Wiley

    Dr Pablo A. Denis

  36. [2 + 2] Cycloadditions onto graphene

    Article • Journal of Materials Chemistry, January 2012, Royal Society of Chemistry

    Dr Pablo A. Denis

  37. Tuning the electronic properties of doped bilayer graphene with small structural changes

    Article • Computational and Theoretical Chemistry, November 2011, Elsevier

    Dr Pablo A. Denis

  38. Theoretical investigation of the stacking interactions between curved conjugated systems and their interaction with fullerenes

    Article • Chemical Physics Letters, November 2011, Elsevier

    Dr Pablo A. Denis

  39. Improving the Chemical Reactivity of Single-Wall Carbon Nanotubes with Lithium Doping

    Article • The Journal of Physical Chemistry C, October 2011, American Chemical Society (ACS)

    Dr Pablo A. Denis

  40. Chemical reactivity of lithium-doped fullerenes

    Article • Journal of Physical Organic Chemistry, August 2011, Wiley

    Dr Pablo A. Denis

  41. Chemical Reactivity of Lithium Doped Monolayer and Bilayer Graphene

    Article • The Journal of Physical Chemistry C, July 2011, American Chemical Society (ACS)

    Dr Pablo A. Denis

  42. On the applicability of cluster models to study the chemical reactivity of carbon nanotubes

    Article • Journal of Computational Chemistry, May 2011, Wiley

    Dr Pablo A. Denis

  43. When noncovalent interactions are stronger than covalent bonds: Bilayer graphene doped with second row atoms, aluminum, silicon, phosphorus and sulfur

    Article • Chemical Physics Letters, May 2011, Elsevier

    Dr Pablo A. Denis

  44. Coupled cluster, B2PLYP and M06-2X investigation of the thermochemistry of five-membered nitrogen containing heterocycles, furan, and thiophene

    Article • Theoretical Chemistry Accounts, March 2011, Springer Science + Business Media

    Dr Pablo A. Denis

  45. Time-Dependent Density Functional Theory Investigation of the Electronic Spectra of Hexanuclear Chalcohalide Rhenium(III) Clusters

    Article • The Journal of Physical Chemistry A, January 2011, American Chemical Society (ACS)

    Dr Pablo A. Denis

  46. Monolayer and Bilayer Graphene Functionalized with Nitrene Radicals

    Article • The Journal of Physical Chemistry C, January 2011, American Chemical Society (ACS)

    Dr Pablo A. Denis

  47. Theoretical Investigation of Carbon-Sulfur Triple Bonds

    Article • Chemistry - A European Journal, January 2011, Wiley

    Dr Pablo A. Denis

  48. Addition of sulfur radicals to fullerenes

    Article • International Journal of Quantum Chemistry, December 2010, Wiley

    Dr Pablo A. Denis

  49. Thiophene adsorption on Single Wall Carbon Nanotubes and graphene

    Article • Journal of Molecular Structure THEOCHEM, October 2010, Elsevier

    Dr Pablo A. Denis

  50. Electronic spectra of oxocomplexes of Re(V) with thiolato ligands

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, August 2010, Elsevier

    Dr Pablo A. Denis

  51. Theoretical investigation of ionized HSO and SOH

    Article • Molecular Physics, July 2010, Taylor & Francis

    Dr Pablo A. Denis

  52. Band gap opening of monolayer and bilayer graphene doped with aluminium, silicon, phosphorus, and sulfur

    Article • Chemical Physics Letters, June 2010, Elsevier

    Dr Pablo A. Denis

  53. On the enthalpy of formation of thiophene

    Article • Theoretical Chemistry Accounts, May 2010, Springer Science + Business Media

    Dr Pablo A. Denis

  54. Labeling the defects of carbon nanotubes with thiol groups

    Article • Journal of Materials Science, February 2010, Springer Science + Business Media

    Dr Pablo A. Denis

  55. Assessment of density functional methods for the study of vanadium and rhenium complexes with thiolato ligands

    Article • Journal of Molecular Structure THEOCHEM, February 2010, Elsevier

    Dr Pablo A. Denis

  56. Theoretical characterisation of the SSO, cyclic SOS and SOS isomers

    Article • Molecular Physics, January 2010, Taylor & Francis

    Dr Pablo A. Denis

  57. The 1,3 dipolar cycloaddition of azomethine ylides to graphene, single wall carbon nanotubes, and C60

    Article • International Journal of Quantum Chemistry, October 2009, Wiley

    Dr Pablo A. Denis

  58. On the hydrogen addition to graphene

    Article • Journal of Molecular Structure THEOCHEM, August 2009, Elsevier

    Dr Pablo A. Denis

  59. Mechanical properties of graphene nanoribbons

    Article • Journal of Physics Condensed Matter, June 2009, Institute of Physics Publishing

    Dr Pablo A. Denis

  60. Hydrogenated double wall carbon nanotubes

    Article • The Journal of Chemical Physics, May 2009, American Institute of Physics

    Dr Pablo A. Denis

  61. On the vibrational spectra of HSO and SOH

    Article • Spectrochimica Acta Part A Molecular and Biomolecular Spectroscopy, May 2009, Elsevier

    Dr Pablo A. Denis

  62. Density Functional Investigation of Thioepoxidated and Thiolated Graphene

    Article • The Journal of Physical Chemistry C, April 2009, American Chemical Society (ACS)

    Dr Pablo A. Denis

  63. Theoretical investigation of the stability, electronic and magnetic properties of thiolated single-wall carbon nanotubes

    Article • International Journal of Quantum Chemistry, March 2009, Wiley

    Dr Pablo A. Denis

  64. Is It Possible to Dope Single-Walled Carbon Nanotubes and Graphene with Sulfur?

    Article • ChemPhysChem, March 2009, Wiley

    Dr Pablo A. Denis

  65. Theoretical Characterization of Hydrogen Polyoxides: HOOH, HOOOH, HOOOOH, and HOOO

    Article • The Journal of Physical Chemistry A, January 2009, American Chemical Society (ACS)

    Dr Pablo A. Denis

  66. Thermodynamic study of proton transfer reactions of Re(V) trans-dioxocomplexes in aqueous solution

    Article • Dalton Transactions, January 2009, Royal Society of Chemistry

    Antonio Bianchi, Dr Pablo A. Denis

  67. Methane adsorption inside and outside pristine and N-doped single wall carbon nanotubes

    Article • Chemical Physics, November 2008, Elsevier

    Dr Pablo A. Denis

  68. Theoretical characterization of the HSOH, H2SO and H2OS isomers

    Article • Molecular Physics, November 2008, Taylor & Francis

    Dr Pablo A. Denis

  69. Spin contamination in XOO radicals X=F, Cl, Br, HO: How is the investigation of the HOOO radical affected

    Article • Chemical Physics Letters, October 2008, Elsevier

    Dr Pablo A. Denis

  70. Theoretical investigation of nitrogen disubstituted corannulenes

    Article • Journal of Molecular Structure THEOCHEM, September 2008, Elsevier

    Dr Pablo A. Denis

  71. Thermochemistry of 35 selected sulfur compounds, a comparison between experiment and theory

    Article • Journal of Sulfur Chemistry, August 2008, Taylor & Francis

    Dr Pablo A. Denis

  72. Electronic states and potential energy curves of molybdenum carbide and its ions

    Article • The Journal of Chemical Physics, July 2006, American Institute of Physics

    Dr Pablo A. Denis

  73. Multireference configuration interaction study of the electronic states of ZrC

    Article • The Journal of Chemical Physics, May 2006, American Institute of Physics

    Dr Pablo A. Denis

  74. Theoretical characterization of the thiosulfeno radical, HS2

    Article • Chemical Physics Letters, May 2006, Elsevier

    Dr Pablo A. Denis

  75. Spectroscopic constants and potential energy curves of gallium nitride (GaN) and ions: GaN+ and GaN−

    Article • Chemical Physics Letters, May 2006, Elsevier

    Dr Pablo A. Denis

  76. Thermochemistry of the Hypobromous and Hypochlorous Acids, HOBr and HOCl

    Article • The Journal of Physical Chemistry A, May 2006, American Chemical Society (ACS)

    Dr Pablo A. Denis

  77. Basis Set Requirements for Sulfur Compounds in Density Functional Theory:  a Comparison between Correlation-Consistent, Polarized-Consistent, and Pople-Type Basis Sets

    Article • Journal of Chemical Theory and Computation, September 2005, American Chemical Society (ACS)

    Dr Pablo A. Denis

  78. Theoretical characterization of the low-lying electronic states of NbC

    Article • The Journal of Chemical Physics, August 2005, American Institute of Physics

    Dr Pablo A. Denis

  79. The enthalpy of formation of the HSO radical revisited

    Article • Chemical Physics Letters, February 2005, Elsevier

    Dr Pablo A. Denis

  80. Systematic Coupled Cluster, Brueckner Coupled Cluster, G3, CBS-QB3, and DFT Investigation of SX Diatomics; X = First- or Second-Row Atom

    Article • The Journal of Physical Chemistry A, December 2004, American Chemical Society (ACS)

    Dr Pablo A. Denis

  81. On the performance of CCSD(T) and CCSDT in the study of molecules with multiconfigurational character: halogen oxides, HSO, BN and O3

    Article • Chemical Physics Letters, September 2004, Elsevier

    Dr Pablo A. Denis

  82. Ab Initio and Density Functional Study of Thionitroso XNS and Thiazyl Isomers XSN, X = H, F, Cl, Br, OH, SH, NH 2 , CH 3 , CF 3 , and SiF 3

    Article • The Journal of Physical Chemistry A, June 2004, American Chemical Society (ACS)

    Dr Pablo A. Denis

  83. High order correlation effects in the calculation of enthalpies of formation of sulfur compounds, CCSDT vs CCSD[T]

    Article • Chemical Physics Letters, November 2003, Elsevier

    Dr Pablo A. Denis

  84. Density functional study of the decomposition pathways of nitroethane and 2-nitropropaneElectronic supplementary information (ESI) available: The structure of minima on the PES of nitroethane (Fig. S1) and 2-nitropropane (Fig. S2). See http://www.rsc.o...

    Article • Physical Chemistry Chemical Physics, March 2003, Royal Society of Chemistry

    Dr Pablo A. Denis

  85. Density Functional Computational Thermochemistry:  Determination of the Enthalpy of Formation of Methanethial- S , S -dioxide (Sulfene)

    Article • The Journal of Physical Chemistry A, January 2003, American Chemical Society (ACS)

    Dr Pablo A. Denis

  86. Complete basis set and density functional determination of the enthalpy of formation of the controversial HO3 radical: a discrepancy between theory and experiment

    Article • Chemical Physics Letters, November 2002, Elsevier

    Dr Pablo A. Denis

  87. Density Functional Computational Thermochemistry:  Isomerization of Sulfine and Its Enthalpy of Formation

    Article • The Journal of Physical Chemistry A, November 2001, American Chemical Society (ACS)

    Dr Pablo A. Denis

  88. Density functional investigation of atmospheric sulfur chemistry II. The heat of formation of the XSO2 radicals X=H,CH3

    Article • Chemical Physics Letters, August 2001, Elsevier

    Dr Pablo A. Denis

  89. Density functional investigation of atmospheric sulfur chemistry. I. Enthalpy of formation of HSO and related molecules

    Article • International Journal of Quantum Chemistry, January 2000, Wiley

    Dr Pablo A. Denis