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List of works by Mercedes Alonso

A Benchmark of Density Functional Approximations For Thermochemistry and Kinetics of Hydride Reductions of Cyclohexanones

scientific article published on 26 June 2019

A comparative study of the structure and bonding in heavier pnictinidene complexes [(ArE)M(CO)n] (E = As, Sb and Bi; M = Cr, Mo, W and Fe).

scientific article

A computational study on the role of noncovalent interactions in the stability of polymer/graphene nanocomposites

scientific article published on 02 February 2017

A universal scale of aromaticity for pi-organic compounds.

scientific article published in April 2010

Alkene Transfer Hydrogenation with Alkaline-Earth Metal Catalysts

scientific article published on 27 February 2019

Ambident Nucleophilic Substitution: Understanding Non-HSAB Behavior through Activation Strain and Conceptual DFT Analyses

scientific article published on 03 March 2020

Aromaticity as a Guiding Concept for Spectroscopic Features and Nonlinear Optical Properties of Porphyrinoids

scientific article published on 01 June 2018

Biological and chemical studies on aryl hydrocarbon receptor induction by the p53 inhibitor pifithrin-α and its condensation product pifithrin-β.

scientific article published on 26 February 2011

Chemical applications of neural networks: aromaticity of pyrimidine derivatives.

scientific article published on 30 August 2011

Conductance Switching in Expanded Porphyrins through Aromaticity and Topology Changes

scientific article published in January 2018

Conformational control in [22]- and [24]pentaphyrins(1.1.1.1.1) by meso substituents and their N-fusion reaction.

scientific article published on 17 April 2013

Different Products of the Reduction of (N),C,N-Chelated Antimony(III) Compounds: Competitive Formation of Monomeric Stibinidenes versus 1H-2,1-Benzazastiboles.

scientific article

Exploring the structure-aromaticity relationship in Hückel and Möbius N-fused pentaphyrins using DFT

scientific article published on 01 July 2014

From Dibismuthenes to Three- and Two-Coordinated Bismuthinidenes by Fine Ligand Tuning: Evidence for Aromatic BiC3N Rings through a Combined Experimental and Theoretical Study

article

Global and local aromaticity of acenes from the information-theoretic approach in density functional reactivity theory

scientific article published on 01 August 2019

Hydrosilylation induced by N→Si intramolecular coordination: spontaneous transformation of organosilanes into 1-aza-silole-type molecules in the absence of a catalyst

scientific article published on 23 January 2014

Implementing the mechanical force into the conceptual DFT framework: understanding and predicting molecular mechanochemical properties

scientific article published on 01 April 2019

Metalated Hexaphyrins: From Understanding to Rational Design.

scientific article published on 14 October 2015

New electron delocalization tools to describe the aromaticity in porphyrinoids.

scientific article published on 11 January 2018

Performance of Electronic Structure Methods for the Description of Hückel-Möbius Interconversions in Extended π-Systems

scientific article published on 13 March 2020

Rationalising Supramolecular Hydrogelation of Bis-Urea-Based Gelators through a Multiscale Approach

scientific article published on 18 December 2019

Rationalising Supramolecular Hydrogelation of Bis-Urea-Based Gelators through a Multiscale Approach

scientific article published on 22 November 2019

Reactivity of bis(organoamino)phosphanes with magnesium(II) compounds

scientific article published on 01 March 2015

Revisiting sulfur H-bonds in proteins: The example of peroxiredoxin AhpE.

scientific article published on 29 July 2016

Simple Alkaline-Earth Metal Catalysts for Effective Alkene Hydrogenation

scientific article published on 15 October 2018

Single-molecule conductance in a unique cross-conjugated tetra(aminoaryl)ethene

scientific article published on 16 December 2020

Spontaneous Double Hydrometallation Induced by N→M Coordination in Organometallic Hydrides of Group 14 Elements

scientific article published on 02 March 2016

Stibinidene and Bismuthinidene as Two-Electron Donors for Transition Metals (Co and Mn)

scientific article published on 23 April 2016

Switching between Hückel and Möbius aromaticity: a density functional theory and information-theoretic approach study

scientific article published on 14 February 2020

Synthesis and Reactivity of Spirocarbocycles as Scaffolds for Nucleoside Analogues

scientific article published on 16 November 2020

Synthesis and structural characterization of heteroboroxines with MB2O3 core (M = Sb, Bi, Sn)

scientific article published on 17 January 2013

The hunt for reactive alkynes in bio-orthogonal click reactions: insights from mechanochemical and conceptual DFT calculations

scientific article published in 2020

Topology switching in [32]heptaphyrins controlled by solvent, protonation, and meso substituents.

scientific article

Towards the Design of Optically Active Thiophene S-Oxides using Quantum Chemistry

scientific article published on 29 January 2019

Understanding conductivity in molecular switches: a real space approach in octaphyrins.

scientific article published on 11 February 2016

Understanding the fundamental role of π/π, σ/σ, and σ/π dispersion interactions in shaping carbon-based materials

scientific article published on 01 April 2014

Understanding the molecular switching properties of octaphyrins.

scientific article published on 29 February 2016

Viability of Möbius topologies in [26]- and [28]hexaphyrins.

scientific article published on 17 July 2012