Miquel Solà
www.udg.edu
0000-0002-1917-7450
Universitat de Girona
303 papers found
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Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm, and Numerical Accuracy
Mechanism of the Aminolysis of Fischer Alkoxy and Thiocarbene Complexes: A DFT Study
Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices
Electron Localization Function at the Correlated Level: A Natural Orbital Formulation
Spin-State-Corrected Gaussian-Type Orbital Basis Sets
Not All That Has a Negative NICS Is Aromatic: The Case of the H-Bonded Cyclic Trimer of HF
A Test to Evaluate the Performance of Aromaticity Descriptors in All-Metal and Semimetal Clusters. An Appraisal of Electronic and Magnetic Indicators of Aromaticity
Computational methods to predict the reactivity of nanoparticles through structure–property relationships
On the Mechanism of Action of Fullerene Derivatives in Superoxide Dismutation
Examining the planarity of poly(3,4-ethylenedioxythiophene): consideration of self-rigidification, electronic, and geometric effects
Ene reactions between two alkynes? Doors open to thermally induced cycloisomerization of macrocyclic triynes and enediynes
Reaction Mechanisms for Graphene and Carbon Nanotube Fluorination
Molecular mechanism of acid-triggered aryl–halide reductive elimination in well-defined aryl–CuIII–halide species
Patterns of π-electron delocalization in aromatic and antiaromatic organic compounds in the light of Hückel's 4n + 2 rule
Test to evaluate the performance of aromaticity descriptors in all-metal and semimetal clusters: An appraisal of electronic and magnetic indicators of aromaticity
Spin-state splittings of iron(II) complexes with trispyrazolyl ligands
Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation
Reactivity and Regioselectivity of Noble Gas Endohedral Fullerenes Ng@C60and Ng2@C60(Ng=HeâXe)
On the Regioselective Intramolecular Nucleophilic Addition of Thiols to C60
Dötz Benzannulation Reactions: Heteroatom and Substituent Effects in Chromium Fischer Carbene Complexes
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