Publicacións (52) Publicacións de ANA MARIA GRAÑA RODRIGUEZ

2023

  1. Electron density analysis on the alpha acidity of nitriles

    Theoretical Chemistry Accounts, Vol. 142, Núm. 9

  2. Molecular Design of Interfaces of Model Food Nanoemulsions: A Combined Experimental and Theoretical Approach

    Antioxidants, Vol. 12, Núm. 2

  3. Synthesis of iridaoxaphospholane complexes

    Polyhedron, Vol. 229

2022

  1. Achieving S2- in aqueous Solution: An evaluation using First-Principle molecular dynamics simulations

    Journal of Molecular Liquids, Vol. 349

2021

  1. Allenylidene and diazoalkane complexes of a half-sandwich mixed phosphine – phosphinite ruthenium fragment

    Inorganica Chimica Acta, Vol. 519

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

  2. Rhenium(I) carbonyl complexes bearing the alkenylphosphinite ligand Ph2POCH2CH[dbnd]CH2

    Polyhedron, Vol. 176

  3. Synthesis of Novel Dinuclear N-Substituted 4-(Dimethylamino)benzaldehyde Thiosemicarbazonates of Rhenium(I): Formation of Four- and/or Five-Membered Chelate Rings, Conformational Analysis, and Reactivity

    Inorganic Chemistry, Vol. 59, Núm. 19, pp. 14101-14117

  4. Theoretical study of the complexes of light-gated corannulene tweezers with fullerene

    Structural Chemistry, Vol. 31, Núm. 4, pp. 1331-1337

2018

  1. Structural study of mono-, di- and tetranuclear complexes of the {Re(CO)3}+ fragment with thiosemicarbazone/thiosemicarbazonate ligands containing benzothiazole or benzoxazole groups

    CrystEngComm, Vol. 20, Núm. 33, pp. 4781-4792

2017

  1. Supramolecular Synthesis and Experimental and Theoretical Studies of Cocrystal Systems Based on Resorcinol-Thiosemicarbazones and N,N′-Divergent Dipyridines

    Crystal Growth and Design, Vol. 17, Núm. 6, pp. 3338-3349

2016

  1. Study of electron transport in polybenzenoid chains covalently attached to gold atoms through unsaturated methylene linkers

    9TH CONGRESS ON ELECTRONIC STRUCTURE: PRINCIPLES AND APPLICATIONS (ESPA 2014)

2015

  1. Study of electron transport in polybenzenoid chains covalently attached to gold atoms through unsaturated methylene linkers

    Theoretical Chemistry Accounts, Vol. 134, Núm. 2

2013

  1. Stacking and hydrogen bond interactions between adenine and gallic acid

    Journal of Molecular Modeling, Vol. 19, Núm. 12, pp. 5293-5299

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

2011

  1. How does aromaticity rule the thermodynamic stability of hydroporphyrins?

    Chemistry - A European Journal, Vol. 17, Núm. 11, pp. 3274-3286

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

2008

  1. Aromaticity in spin-polarized systems: Can rings be simultaneously alpha aromatic and beta antiaromatic?

    Journal of Chemical Physics, Vol. 129, Núm. 16

2007

  1. Blue-shifting hydrogen bond in the benzene-benzene and benzene-naphthalene complexes

    Journal of Computational Chemistry, Vol. 28, Núm. 2, pp. 540-546