Publicacións nas que colabora con ANA MARIA GRAÑA RODRIGUEZ (25)

2023

  1. Electron density analysis on the alpha acidity of nitriles

    Theoretical Chemistry Accounts, Vol. 142, Núm. 9

2020

  1. Do one-step mechanisms always involve simultaneous evolution of electron density? QTAIM/IQA analysis of the Curtius rearrangement

    International Journal of Quantum Chemistry, Vol. 120, Núm. 10

2012

  1. A QTAIM-based energy partitioning for understanding the physical origin of conformational preferences: Application to the Z effect in O=C-X-R and related units

    Journal of Computational Chemistry, Vol. 33, Núm. 32, pp. 2533-2543

2010

  1. An Electron Density-Based Approach to the Origin of Stacking Interactions

    Quantum Biochemistry (Wiley-VCH), pp. 365-387

2009

  1. Electron density analysis on the protonation of nitriles

    Journal of Physical Chemistry A, Vol. 113, Núm. 11, pp. 2652-2657

2005

  1. Charge density analysis of some processes involving intramolecular hydrogen transfer

    Tetrahedron, Vol. 61, Núm. 4, pp. 819-829

  2. QTAIM interpretation of the basicity of substituted anilines

    Chemical Physics Letters, Vol. 412, Núm. 1-3, pp. 106-109

2004

  1. AIM charge density study of simple natural phenolic antioxidants

    Chemical Physics Letters, Vol. 400, Núm. 1-3, pp. 169-174

  2. AIM interpretation of the acidity of phenol derivatives

    Chemical Physics Letters, Vol. 386, Núm. 4-6, pp. 454-459

  3. Do 1,2-ethanediol and 1,2-dihydroxybenzene present intramolecular hydrogen bond?

    Physical Chemistry Chemical Physics, Vol. 6, Núm. 18, pp. 4391-4396

  4. Theoretical study of the electronic structure of CnS(n=1-6) thiocumulenes

    Journal of Chemical Physics, Vol. 121, Núm. 21, pp. 10447-10455

2003

  1. AIM study on the influence of fluorine atoms on the alkyl chain

    Chemical Physics, Vol. 287, Núm. 1-2, pp. 227-236

  2. On the structures of the methanol trimer and their cooperative effects

    Chemical Physics Letters, Vol. 381, Núm. 1-2, pp. 22-29

  3. Transferability of energies of atoms in organic molecules

    Chemical Physics Letters, Vol. 371, Núm. 5-6, pp. 739-743

2002

  1. Approximate transferability in alkanenitriles

    International Journal of Quantum Chemistry, Vol. 86, Núm. 2, pp. 190-198

  2. Approximate transferability in alkanols

    Journal of Molecular Structure: THEOCHEM, Vol. 584, Núm. 1-3, pp. 221-234

  3. Electron density characterisation of intermolecular interactions in the formaldehyde dimer and trimer

    Chemical Physics, Vol. 281, Núm. 1, pp. 11-22

  4. On the effects of electron correlation and conformational changes on the distortion of the charge distribution in alkyl chains

    Chemical Physics Letters, Vol. 355, Núm. 5-6, pp. 529-537

2001

  1. An AIM study on the effects of position isomery in long-chain alkanols

    Journal of Molecular Structure: THEOCHEM, Vol. 572, Núm. 1-3, pp. 223-233

2000

  1. Evolution of the atomic and bond properties of hydrogen peroxide during internal rotation

    Structural Chemistry, Vol. 11, Núm. 1, pp. 9-13