ANA MARIA
GRAÑA RODRIGUEZ
CATEDRATICO/A UNIVERSIDADE - TEMPO COMPLETO
Publicacións (52) Publicacións de ANA MARIA GRAÑA RODRIGUEZ
2023
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Electron density analysis on the alpha acidity of nitriles
Theoretical Chemistry Accounts, Vol. 142, Núm. 9
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Molecular Design of Interfaces of Model Food Nanoemulsions: A Combined Experimental and Theoretical Approach
Antioxidants, Vol. 12, Núm. 2
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Synthesis of iridaoxaphospholane complexes
Polyhedron, Vol. 229
2022
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Achieving S2- in aqueous Solution: An evaluation using First-Principle molecular dynamics simulations
Journal of Molecular Liquids, Vol. 349
2021
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Allenylidene and diazoalkane complexes of a half-sandwich mixed phosphine – phosphinite ruthenium fragment
Inorganica Chimica Acta, Vol. 519
2020
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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
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Rhenium(I) carbonyl complexes bearing the alkenylphosphinite ligand Ph2POCH2CH[dbnd]CH2
Polyhedron, Vol. 176
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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
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Theoretical study of the complexes of light-gated corannulene tweezers with fullerene
Structural Chemistry, Vol. 31, Núm. 4, pp. 1331-1337
2018
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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
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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
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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
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Study of electron transport in polybenzenoid chains covalently attached to gold atoms through unsaturated methylene linkers
Theoretical Chemistry Accounts, Vol. 134, Núm. 2
2013
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Stacking and hydrogen bond interactions between adenine and gallic acid
Journal of Molecular Modeling, Vol. 19, Núm. 12, pp. 5293-5299
2012
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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
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How does aromaticity rule the thermodynamic stability of hydroporphyrins?
Chemistry - A European Journal, Vol. 17, Núm. 11, pp. 3274-3286
2010
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An Electron Density-Based Approach to the Origin of Stacking Interactions
Quantum Biochemistry (Wiley-VCH), pp. 365-387
2009
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Electron density analysis on the protonation of nitriles
Journal of Physical Chemistry A, Vol. 113, Núm. 11, pp. 2652-2657
2008
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Aromaticity in spin-polarized systems: Can rings be simultaneously alpha aromatic and beta antiaromatic?
Journal of Chemical Physics, Vol. 129, Núm. 16
2007
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Blue-shifting hydrogen bond in the benzene-benzene and benzene-naphthalene complexes
Journal of Computational Chemistry, Vol. 28, Núm. 2, pp. 540-546