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List of works by Miquel Solà i Puig

(4 + 2) and (2 + 2) Cycloadditions of Benzyne to C60 and Zig-Zag Single-Walled Carbon Nanotubes: The Effect of the Curvature

A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst

scientific article

A Full Dimensionality Approach to Evaluate the Nonlinear Optical Properties of Molecules with Large Amplitude Anharmonic Tunneling Motions

scientific article published on 12 November 2012

A Rh-Catalyzed Cycloisomerization/Diels-Alder Cascade Reaction of 1,5-Bisallenes for the Synthesis of Polycyclic Heterocycles

scientific article published on 11 July 2019

A Test to Evaluate the Performance of Aromaticity Descriptors in All-Metal and Semimetal Clusters. An Appraisal of Electronic and Magnetic Indicators of Aromaticity

article by Ferran Feixas et al published 18 March 2010 in Journal of Chemical Theory and Computation

A complete guide on the influence of metal clusters in the Diels-Alder regioselectivity of I(h)-C80 endohedral metallofullerenes

scientific article

A dissected ring current model for assessing magnetic aromaticity: a general approach for both organic and inorganic rings.

scientific article

A donor-functionalized, silyl-substituted pentadienyllithium: structural insight from experiment and theory

scientific article published on 26 April 2011

A model of the chemical bond must be rooted in quantum mechanics, provide insight, and possess predictive power

scientific article published in March 2006

A multi-scale approach to spin crossover in Fe(ii) compounds

A new DFT functional based on spin-states and SN2 barriers

A new all-round density functional based on spin states and S[sub N]2 barriers

A new mild synthetic route to N-arylated pyridazinones from aryldiazonium salts.

scientific article published in July 2014

A simple link between hydrocarbon and borohydride chemistries

scientific article published on 18 February 2013

A theoretical study of steric and electronic effects in the rhodium-catalyzed carbonylation reactions.

scientific article published on December 2001

A theoretical study of the aromaticity in neutral and anionic borole compounds

scientific article published on 01 April 2015

A trinuclear Pt(II) compound with short Pt-Pt-Pt contacts. An analysis of the influence of pi-pi stacking interactions on the strength and length of the Pt-Pt bond

scientific article published on 15 November 2005

Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si)

scientific article published on 01 November 2005

Ab initio and DFT modeling of stereoselective deamination of aziridines by nitrosyl chloride

Ab initio benchmark study for the oxidative addition of CH4 to Pd: Importance of basis-set flexibility and polarization

article

Ab initio design of chelating ligands relevant to Alzheimer's disease: influence of metalloaromaticity

scientific article published on 23 June 2011

Acidic C–H Bond as a Proton Donor in Excited State Intramolecular Proton Transfer Reactions

scientific article published on 01 March 2015

Alkali Metal Complexes of Silyl-Substitutedansa-(Tris)allyl Ligands: Metal-, Co-Ligand- and Substituent-Dependent Stereochemistry

All-Fullerene Electron Donor-Acceptor Conjugates

scientific article published on 22 March 2019

All-metal Baird aromaticity

scientific article published on 17 September 2020

All-metal aromatic clusters M42− (M = B, Al, and Ga). Are π-electrons distortive or not? ⬇️

scientific article published on October 20, 2011

All‐Fullerene Electron Donor–Acceptor Conjugates

An Analysis of the Isomerization Energies of 1,2-/1,3-Diazacyclobutadiene, Pyrazole/Imidazole, and Pyridazine/Pyrimidine with the Turn-Upside-Down Approach

article

An analysis of the changes in aromaticity and planarity along the reaction path of the simplest Diels–Alder reaction. Exploring the validity of different indicators of aromaticity

An assessment of a simple hardness kernel approximation for the calculation of the global hardness in a series of Lewis acids and bases

An unprecedented π-electronic circuit involving an odd number of carbon atoms in a grossly warped non-planar nanographene

scientific article published in 2021

Analysis of Electron Delocalization in Aromatic Systems: Individual Molecular Orbital Contributions to Para-Delocalization Indexes (PDI)

scientific article published on 01 October 2006

Analysis of Hückel’s [4n+ 2] Rule through Electronic Delocalization Measures†

scientific article published on 01 December 2008

Analysis of a Compound Class with Triplet States Stabilized by Potentially Baird Aromatic [10]Annulenyl Dicationic Rings.

scientific article published on 21 January 2016

Analysis of electronic delocalization in buckminsterfullerene (C60)

Analysis of the Aromaticity of Five-Membered Heterometallacycles Containing Os, Ru, Rh, and Ir

Analysis of the Effects ofN-Substituents on Some Aspects of the Aromaticity of Imidazoles and Pyrazoles

scientific article published on 14 July 2011

Analysis of the Relative Stabilities of Ortho, Meta, and Para MClY(XC4H4)(PH3)2 Heterometallabenzenes (M = Rh, Ir; X = N, P; Y = Cl and M = Ru, Os; X = N, P; Y = CO)

Analysis of the effect of changing the a0 parameter of the Becke3-LYP hybrid functional on the transition state geometries and energy barriers in a series of prototypical reactions

Analysis of the electronic delocalization in some isoelectronic analogues of B12 doped with beryllium and/or carbon

scientific article published on 20 May 2020

Are nucleus-independent (NICS) and 1 H NMR chemical shifts good indicators of aromaticity in π-stacked polyfluorenes?

Are the maximum hardness and minimum polarizability principles always obeyed in nontotally symmetric vibrations?

Aromaticity Analysis of Lithium Cation/ π Complexes of Aromatic Systems

scientific article published on 01 December 2005

Aromaticity Determines the Relative Stability of Kinked vs. Straight Topologies in Polycyclic Aromatic Hydrocarbons

Aromaticity Measures from Fuzzy-Atom Bond Orders (FBO). The Aromatic Fluctuation (FLU) and the para-Delocalization (PDI) Indexes

scientific article published on 01 April 2006

Aromaticity and Magnetic Properties of 1- and 2-Indenones and Their Aza Derivatives

Aromaticity and electronic delocalization in all-metal clusters with single, double, and triple aromatic character

Aromaticity as the driving force for the stability of non-IPR endohedral metallofullerene Bingel–Hirsch adducts

Aromaticity changes along the reaction coordinate connecting the cyclobutadiene dimer to cubane and the benzene dimer to hexaprismane

Aromaticity of Distorted Benzene Rings: Exploring the Validity of Different Indicators of Aromaticity

scientific article published on 21 April 2007

Aromaticity of acenes: the model of migrating π-circuits

article

Assessment of Clar's aromatic π-sextet rule by means of PDI, NICS and HOMA indicators of local aromaticity

Atropisomeric discrimination in new Ru(II) complexes containing the C(2)-symmetric didentate chiral phenyl-1,2-bisoxazolinic ligand

scientific article

Back Cover: Hückel's Rule of Aromaticity Categorizes Aromatic closo Boron Hydride Clusters (Chem. Eur. J. 22/2016)

Basis set and electron correlation effects on ab initio electronic and vibrational nonlinear optical properties of conjugated organic molecules

Basis set and electron correlation effects on initial convergence for vibrational nonlinear optical properties of conjugated organic molecules

scientific article published in April 2004

Binding of 6-mer single-stranded homo-nucleotides to poly(3,4-ethylenedioxythiophene): specific hydrogen bonds with guanine

Bonding description of the Harpoon mechanism ⬇️

Bonding in Methylalkalimetals (CH3M)n(M = Li, Na, K;n= 1, 4). Agreement and Divergences between AIM and ELF Analyses†

scientific article published on 01 April 2006

Calculation of Franck–Condon factors including anharmonicity: Simulation of the C2H4+X̃B3u2←C2H4X̃Ag1 band in the photoelectron spectrum of ethylene

scientific article published on 01 May 2005

Can Baird's and Clar's Rules Combined Explain Triplet State Energies of Polycyclic Conjugated Hydrocarbons with Fused 4nπ- and (4n + 2)π-Rings?

scientific article

Celebrating the 150th anniversary of the Kekulé benzene structure

scientific article published on 01 April 2016

Chemical bonding and aromaticity in metalloporphyrins,

article by Ferran Feixas et al published July 2009 in Canadian Journal of Chemistry

Chemical bonding in transition metal carbene complexes

Chemical reactivity of D3h C78 (metallo)fullerene: regioselectivity changes induced by Sc3N encapsulation

scientific article published on 16 April 2008

Comment on the “Nature of Bonding in the Thermal Cyclization of (Z)-1,2,4,6-Heptatetraene and Its Heterosubstituted Analogues”

scientific article published on 01 April 2005

Comparison between Alkalimetal and Group 11 Transition Metal Halide and Hydride Tetramers: Molecular Structure and Bonding

scientific article published on 08 August 2013

Comparison of the AIM Delocalization Index and the Mayer and Fuzzy Atom Bond Orders

scientific article published on 01 November 2005

Competitive retro-cycloaddition reaction in fullerene dimers connected through pyrrolidinopyrazolino rings.

scientific article published in November 2009

Complete mechanism of sigma* intramolecular aromatic hydroxylation through O2 activation by a macrocyclic dicopper(I) complex

scientific article published in December 2008

Complete σ* intramolecular aromatic hydroxylation mechanism through O2 activation by a Schiff base macrocyclic dicopper(I) complex ⬇️

scientific article published on March 20, 2013

Complexes of adamantane-based group 13 Lewis acids and superacids: Bonding analysis and thermodynamics of hydrogen splitting

scientific article published in March 2016

Computational Insight into the Mechanism of Alkane Hydroxylation by Non-heme Fe(PyTACN) Iron Complexes. Effects of the Substrate and Solvent.

scientific article published on 19 August 2015

Computational insight into Wilkinson's complex catalyzed [2 + 2 + 2] cycloaddition mechanism leading to pyridine formation

Computational methods to predict the reactivity of nanoparticles through structure-property relationships

scientific article published on March 2010

Coordination and Haptotropic Migration of Cr(CO)3in Polycyclic Aromatic Hydrocarbons: The Effect of the Size and the Curvature of the Substrate

Coordination and haptotropic migration of Cr(CO)3 in polycyclic aromatic hydrocarbons: the effect of the size and the curvature of the substrate.

scientific article

Coordination of bis(tricarbonylchromium) complexes to small polycyclic aromatic hydrocarbons: Structure, relative stabilities, and bonding

Copper(II) Hexaaza Macrocyclic Binuclear Complexes Obtained from the Reaction of Their Copper(I) Derivates and Molecular Dioxygen

scientific article published on 01 May 2006

Correction: Planar vs. three-dimensional X62-, X2Y42-, and X3Y32- (X, Y = B, Al, Ga) metal clusters: an analysis of their relative energies through the turn-upside-down approach

scientific article

Correction: Reusable manganese compounds containing pyrazole-based ligands for olefin epoxidation reactions

scientific article published in December 2015

Corrigendum: Diels-Alder and Retro-Diels-Alder Cycloadditions of (1,2,3,4,5-Pentamethyl)cyclopentadiene to La@C2v-C82: Regioselectivity and Product Stability

scholarly article published in Chemistry—A European Journal

Covalency in Highly Polar Bonds. Structure and Bonding of Methylalkalimetal Oligomers (CH3M)n(M = Li−Rb;n= 1, 4)

scientific article published on 01 July 2006

Covalentversus ionic bonding in alkalimetal fluoride oligomers

scientific article published on 01 January 2007

Cover Feature: A Computational Study of the Intermolecular [2+2+2] Cycloaddition of Acetylene and C60 Catalyzed by Wilkinson's Catalyst (Chem. Eur. J. 60/2017)

Cover Feature: The Coulomb Hole of the Ne Atom (ChemistryOpen 4/2019)

Cover Picture: Structural Preferences in Phosphanylthiolato Platinum(II) Complexes (ChemistryOpen 1/2016).

scientific article published on 3 February 2016

Cyclo[18]carbon: the smallest all-carbon electron acceptor

scientific article published on 01 January 2020

DFT Study of Thermal 1,3-Dipolar Cycloaddition Reactions between Alkynyl Metal(0) Fischer Carbene Complexes and 3H-1,2-Dithiole-3-thione Derivatives

Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm, and Numerical Accuracy.

scientific article published in October 2010

Density Functional Study of the [2+2+2] Cyclotrimerization of Acetylene Catalyzed by Wilkinson’s Catalyst, RhCl(PPh3)3

Diastereoselective Synthesis of Fulleropyrrolidines from Suitably Functionalized Chiral Cyclobutanes

scientific article published on 01 August 2005

Didehydrophenanthrenes: Structure, Singlet−Triplet Splitting, and Aromaticity

scientific article published on 23 May 2007

Diels-Alder reaction between cyclopentadiene and C60: an analysis of the performance of the ONIOM method for the study of chemical reactivity in fullerenes and nanotubes

scientific article published in September 2009

Diels–Alder and Retro‐Diels–Alder Cycloadditions of (1,2,3,4,5‐Pentamethyl)cyclopentadiene to La@C2v‐C82: Regioselectivity and Product Stability ⬇️

scientific article published on February 10, 2013

Dinuclear Copper(I) Complexes with Hexaaza Macrocyclic Dinucleating Ligands: Structure and Dynamic Properties

scientific article published on 01 July 2003

Dinuclear Ru-aqua complexes for selective epoxidation catalysis based on supramolecular substrate orientation effects

scientific article published on 3 March 2014

Direct Detection of Key Intermediates in Rhodium(I)-Catalyzed [2+2+2] Cycloadditions of Alkynes by ESI-MS

scientific article published on 30 August 2012

Discrepancy between common local aromaticity measures in a series of carbazole derivatives

Dispersion Corrections Essential for the Study of Chemical Reactivity in Fullerenes ⬇️

scientific article published on March 25, 2011

Do Carbon Nano-onions Behave as Nanoscopic Faraday Cages? A Comparison of the Reactivity of C60 , C240 , C60 @C240 , Li+ @C60 , Li+ @C240 , and Li+ @C60 @C240

scientific article published on 27 December 2019

Does the endohedral borospherene supersalt FLi2@B39 maintain the "super" properties of its subunits?

scientific article published on 2 August 2017

Dötz benzannulation reactions: heteroatom and substituent effects in chromium Fischer carbene complexes

scientific article published in November 2009

E2 and SN2 Reactions of X− + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study

E2 and SN2 Reactions of X− + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study

scientific article published on 01 June 2008

Effect of Exocyclic Substituents and π-System Length on the Electronic Structure of Chichibabin Diradical(oid)s

scientific article published on 21 June 2019

Effect of incarcerated HF on the exohedral chemical reactivity of HF@C60.

scientific article

Effects of Solvation on the Pairing of Electrons in a Series of Simple Molecules and in the Menshutkin Reaction

Electroactive polymers for the detection of morphine

Electrochemical control of the regioselectivity in the exohedral functionalization of C60: the role of aromaticity ⬇️

scientific article published on January 3, 2013

Electron Delocalization in Planar Metallacycles: Hückel or Möbius Aromatic?

Electron Fluctuation in Pericyclic and Pseudopericyclic Reactions

scientific article published on 01 January 2006

Electron Localization Function at the Correlated Level: A Natural Orbital Formulation

scientific article published on 23 August 2010

Electron Localization Function at the Correlated Level: A Natural Orbital Formulation.

scientific article published on 4 March 2011

Electron delocalization and aromaticity in low-lying excited states of archetypal organic compounds

scientific article published on 03 November 2011

Electron delocalization and aromaticity measures within the Hückel molecular orbital method

Electron localization and delocalization in open-shell molecules

scientific article published on 01 November 2002

Electron localization function at the correlated level

scientific article published on 01 July 2006

Electron pairing analysis of the Fischer-type chromium–carbene complexes (CO)5CrC(X)R (X=H, OH, OCH3, NH2, NHCH3 and R=H, CH3, CHCH2, Ph, CCH )

Electron sharing indexes at the correlated level. Application to aromaticity calculations

scientific article published on 01 January 2007

Electron-Pair Distribution in Chemical Bond Formation

scientific article published on 30 January 2018

Electron-pairing analysis from localization and delocalization indices in the framework of the atoms-in-molecules theory

Electronic and Vibrational Nonlinear Optical Properties of Five Representative Electrides

scientific article published on 30 July 2012

Enantioselective Rhodium(I) Donor Carbenoid-Mediated Cascade Triggered by a Base-Free Decomposition of Arylsulfonyl Hydrazones

scientific article published on 23 September 2015

Enantiospecific cis–trans Isomerization in Chiral Fulleropyrrolidines: Hydrogen-Bonding Assistance in the Carbanion Stabilization in H2O@C60

scientific article published on 17 January 2015

Ene reactions between two alkynes? Doors open to thermally induced cycloisomerization of macrocyclic triynes and enediynes.

scientific article published on 9 March 2010

Energy landscapes of nucleophilic substitution reactions: A comparison of density functional theory and coupled cluster methods

Erratum: Inter- and intramolecular dispersion interactions

scholarly article published in Journal of Computational Chemistry

Erratum: “The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization” [J. Chem Phys. 122, 014109 (2005)]

scholarly article published in Journal of Chemical Physics

Evaluation of the Analogy between Exceptions to the Generalized Maximum Hardness Principle for Non-Totally-Symmetric Vibrations and the Pseudo-Jahn−Teller Effect

Examining the Planarity of Poly(3,4-ethylenedioxythiophene): Consideration of Self-Rigidification, Electronic, and Geometric Effects

scientific article published on 01 January 2010

Examining the formation of specific interactions between poly(3,4-ethylenedioxythiophene) and nucleotide bases

scholarly article in RSC Advances, vol. 3 no. 8, 2013

Excess charge delocalization in organic and biological molecules: some theoretical notions

Expeditious Preparation of Open-Cage Fullerenes by Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Diynes and C60 : An Experimental and Theoretical Study

scientific article published on 05 July 2018

Expeditious Preparation of Open-Cage Fullerenes by Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Diynes and C60 : An Experimental and Theoretical Study

Exploiting the Aromatic Chameleon Character of Fulvenes for Computational Design of Baird‐Aromatic Triplet Ground State Compounds

article

Exploring the potential energy surface of E₂P₄ clusters (E=Group 13 element): the quest for inverse carbon-free sandwiches

scientific article published on 2 April 2014

Exploring the validity of the Glidewell–Lloyd extension of Clar’s π-sextet rule: assessment from polycyclic conjugated hydrocarbons

Extent of charge separation and exciton delocalization for electronically excited states in a triphenylamine-C60 donor–acceptor conjugate: a combined molecular dynamics and TD-DFT study

Facile C-H bond cleavage via a proton-coupled electron transfer involving a C-H...Cu(II) interaction

scientific article

Fast O2 binding at dicopper complexes containing Schiff-base dinucleating ligands

scientific article

Fmoc-RGDS based fibrils: atomistic details of their hierarchical assembly.

scientific article published on 14 December 2015

Forty years of Clar's aromatic π-sextet rule

scientific article published on 17 October 2013

Front Cover: Expeditious Preparation of Open-Cage Fullerenes by Rhodium(I)-Catalyzed [2+2+2] Cycloaddition of Diynes and C60 : An Experimental and Theoretical Study (Chem. Eur. J. 42/2018)

article published in 2018

Full exploration of the Diels-Alder cycloaddition on metallofullerenes M3N@C80 (M = Sc, Lu, Gd): the D(5h) versus I(h) isomer and the influence of the metal cluster.

scientific article published on 12 June 2012

Gas-Phase Structures, Rotational Barriers, and Conformational Properties of Hydroxyl and Mercapto Derivatives of Cyclohexa-2,5-dienone and Cyclohexa-2,5-dienthione

scientific article published on 01 July 2006

Generalizing the Breakdown of the Maximum Hardness and Minimum Polarizabilities Principles for Nontotally Symmetric Vibrations to Non-π-Conjugated Organic Molecules

article

Global Hardness Evaluation Using Simplified Models for the Hardness Kernel

Ground and Low-Lying States of Cu2+−H2O. A Difficult Case for Density Functional Methods

H-bond-assisted regioselective (cis-1) intramolecular nucleophilic addition of the hydroxyl group to [60]fullerene

scientific article published in February 2009

Highly polar bonds and the meaning of covalency and ionicity—structure and bonding of alkali metal hydride oligomers

scientific article published on 01 January 2007

Homolytic versus Heterolytic Dissociation of Alkalimetal Halides: The Effect of Microsolvation

article

Hydrogen-hydrogen bonding in planar biphenyl, predicted by atoms-in-molecules theory, does not exist.

scientific article published in March 2006

Hypsochromic solvent shift of the charge separation band in ionic donor-acceptor Li+@C60⊂[10]CPP

scientific article published on 01 September 2019

Hückel's Rule of Aromaticity Categorizes Aromatic closo Boron Hydride Clusters

scientific article published on 27 April 2016

Importance of the Basis Set for the Spin-State Energetics of Iron Complexes

In Silico Olefin Metathesis with Ru-Based Catalysts Containing N-Heterocyclic Carbenes Bearing C60 Fullerenes

scientific article published on 5 April 2016

Influence of Confinement on Hydrogen Bond Energy. The Case of the FH···NCH Dimer ⬇️

scientific article published on September 23, 2010

Influence of the charge on the reactivity of azafullerenes

Initial convergence of the perturbation series expansion for vibrational nonlinear optical properties

Innenrücktitelbild: All‐Fullerene Electron Donor–Acceptor Conjugates (Angew. Chem. 21/2019)

Inside Back Cover: All-Fullerene Electron Donor-Acceptor Conjugates (Angew. Chem. Int. Ed. 21/2019)

Inside Back Cover: Understanding the Reactivity of Ion-Encapsulated Fullerenes (Chem. Eur. J. 46/2017)

Inter- and intramolecular dispersion interactions.

scientific article

Interplay between Intramolecular Resonance-Assisted Hydrogen Bonding and Aromaticity ino-Hydroxyaryl Aldehydes

scientific article published on 01 July 2006

Interplay between Intramolecular Resonance-Assisted Hydrogen Bonding and Local Aromaticity. II. 1,3-Dihydroxyaryl-2-aldehydes†

scientific article published on 01 March 2009

Intramolecular Ene Reaction of 1,6-Fullerenynes:  A New Synthesis of Allenes

scientific article published on 01 December 2006

Intramolecular Haptotropic Rearrangements of the Tricarbonylchromium Complex in Small Polycyclic Aromatic Hydrocarbons

Intramolecular [2+2+2] Cycloaddition Reactions of Yne-ene-yne and Yne-yne-ene Enediynes Catalysed by RhI: Experimental and Theoretical Mechanistic Studies

scientific article published on 23 November 2011

Is Excited-State Aromaticity a Driving Force for Planarization of Dibenzannelated 8π-Electron Heterocycles?

scientific article published on 25 April 2019

Is coronene better described by Clar's aromatic π-sextet model or by the AdNDP representation?

scientific article

Isolation and Characterization of Four Isomers of a C60Bisadduct with a TTF Derivative. Study of Their Radical Ions

scientific article published on 01 January 2002

Local Aromaticity of Pristine and Fluorinated Carbon Nanotubes

scientific article published on 01 October 2009

Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n= 1−9)

Local Aromaticity of [n]Acenes, [n]Phenacenes, and [n]Helicenes (n= 1−9)

scientific article published on 01 April 2005

Local Aromaticity of the Lowest-Lying Singlet States of [n]Acenes (n= 6−9)

scientific article published on 01 December 2005

Local Aromaticity of the Six-Membered Rings in Pyracylene. A Difficult Case for the NICS Indicator of Aromaticity

scientific article published on 01 October 2004

Local aromaticity in natural nucleobases and their size-expanded benzo-fused derivatives.

scientific article published in November 2006

Maximum Aromaticity as a Guiding Principle for the Most Suitable Hosting Cages in Endohedral Metallofullerenes

Measuring electron sharing between atoms in first-principle simulations

Mechanism of the Aminolysis of Fischer Alkoxy and Thiocarbene Complexes: A DFT Study

scientific article published on 01 September 2010

Mechanism of the Facile Nitrous Oxide Fixation by Homogeneous Ruthenium Hydride Pincer Catalysts

scientific article published on 23 June 2020

Mechanism of the Manganese-Pincer-Catalyzed Acceptorless Dehydrogenative Coupling of Nitriles and Alcohols

scientific article published on 29 January 2019

Mechanism of the Selective Fe-Catalyzed Arene Carbon–Hydrogen Bond Functionalization

article published in 2018

Mechanism of the Suzuki–Miyaura Cross-Coupling Reaction Mediated by [Pd(NHC)(allyl)Cl] Precatalysts

Mechanism of the addition reaction of alkyl azides to [60]fullerene and the subsequent N2 extrusion to form monoimino-[60]fullerenes

scientific article

Mechanistic Studies of Transition-Metal-Catalyzed [2 + 2 + 2] Cycloaddition Reactions

scientific article published on 30 July 2020

Mechanistic insights into the chemistry of RuII complexes containing Cl and DMSO ligands

scientific article published on 15 November 2007

Mechanistic theoretical insight of Ru(II) catalysts with a meridional–facial bpea fashion competition

article

Metal Cluster Electrides: a new Type of Molecular Electrides with Delocalised Polyattractor Character

scientific article published on 17 April 2018

Metalloaromaticity

Modeling the structure-property relationships of nanoneedles: A journey toward nanomedicine

scientific article published on January 2009

Molecular Structure and Bond Characterization of the Fischer-Type Chromium−Carbene Complexes (CO)5CrC(X)R (X = H, OH, OCH3, NH2, NHCH3and R = H, CH3, CHCH2, Ph, C⋮CH)

Molecular Structure and Bonding of Copper Cluster Monocarbonyls CunCO (n= 1−9)

scientific article published on 01 April 2006

Molecular mechanism of acid-triggered aryl–halide reductive elimination in well-defined aryl–CuIII–halide species

article

Molecular structures of M2N22− (M and N = B, Al, and Ga) clusters using the gradient embedded genetic algorithm ⬇️

scientific article published on September 18, 2012

N-Tetradentate SPANamine Derivatives and Their MnII-Complexes as Catalysts for Epoxidation of Alkenes

Nanosized trigonal prismatic and antiprismatic CuII coordination cages based on tricarboxylate linkers

scientific article published on 18 February 2008

New Approximation to the Third-Order Density. Application to the Calculation of Correlated Multicenter Indices

scientific article published in August 2014

New Insights in Chemical Reactivity by Means of Electron Pairing Analysis

New Insights in Chemical Reactivity by Means of Electron Pairing Analysis

New Ru Complexes Containing the N-Tridentate bpea and Phosphine Ligands: Consequences of Meridional vs Facial Geometry

scientific article published on 01 December 2006

New Ru(II) Complexes Containing Oxazoline Ligands As Epoxidation Catalysts. Influence of the Substituents on the Catalytic Performance

scientific article published on 08 June 2011

New Solids Based on B12N12Fullerenes

New ruthenium(II) complexes with enantiomerically pure bis- and tris(pinene)-fused tridentate ligands. Synthesis, characterization and stereoisomeric analysis

scientific article published on 9 August 2008

Nine questions on energy decomposition analysis

scientific article published on 28 June 2019

Nitrite to nitric oxide interconversion by heme FeII complex assisted by [CuI(tmpa)]+

Not All That Has a Negative NICS Is Aromatic: The Case of the H-Bonded Cyclic Trimer of HF

Nuclear Shieldings with the SSB-D Functional

article published in 2011

Nuclear magnetic resonance shieldings of water clusters: is it possible to reach the complete basis set limit by extrapolation?

Nucleophilic Aryl Fluorination and Aryl Halide Exchange Mediated by a CuI/CuIIICatalytic Cycle

scientific article published on 14 November 2011

Nucleus-independent chemical shift (NICS) profiles in a series of monocyclic planar inorganic compounds

O2 chemistry of dicopper complexes with alkyltriamine ligands. Comparing synergistic effects on O2 binding

scientific article published on July 2006

Octahedral aromaticity in 2S+1A1g X6q clusters (X = Li–C and Be–Si, S = 0–3, and q = −2 to +4)

scientific article published on 01 April 2016

On the Reaction Mechanism of the Rhodium-Catalyzed Arylation of Fullerene (C60) with Organoboron Compounds in the Presence of Water

scientific article published on 06 July 2015

On the electron-pair nature of the hydrogen bond in the framework of the atoms in molecules theory

On the electronic structure of second generation Hoveyda–Grubbs alkene metathesis precursors

On the existence and characterization of molecular electrides

scientific article published in March 2015

On the mechanism of action of fullerene derivatives in superoxide dismutation

scientific article

On the mechanism of the thermal retrocycloaddition of pyrrolidinofullerenes (retro-Prato reaction)

scientific article

On the performance of some aromaticity indices: A critical assessment using a test set

scientific article published on 01 July 2008

On the quality of the hardness kernel and the Fukui function to evaluate the global hardness

scientific article published on 01 January 2007

On the regioselectivity of the Diels-Alder cycloaddition to C60 in high spin states

scientific article published on 8 February 2018

On the reliability of the maximum hardness and minimum polarizability principles in nontotally symmetric vibrations

article

On the validity of the maximum hardness principle and the minimum electrophilicity principle during chemical reactions

scientific article published on 15 February 2013

Open-Circuit Voltage of Organic Photovoltaics: A Time-Dependent and Unrestricted DFT Study in a P3HT/PCBM Complex

scientific article published on 06 February 2020

Open-shell jellium aromaticity in metal clusters

scientific article published on 01 May 2019

Open-shell spherical aromaticity: the 2N2 + 2N + 1 (with S = N + ½) rule ⬇️

scientific article published on September 27, 2011

Organomagnesium clusters: Structure, stability, and bonding in archetypal models

Origin of Reactivity Trends of Noble Gas Endohedral Fullerenes Ng2@C60 (Ng = He to Xe)

scientific article published on 05 June 2014

Oxidative addition of the ethane CC bond to Pd. Anab initiobenchmark and DFT validation study

article

Path-dependency of energy decomposition analysis & the elusive nature of bonding

scientific article published in 2022

Patterns of π-electron delocalization in aromatic and antiaromatic organic compounds in the light of Hückel's 4n + 2 rule

scientific article published on 18 May 2010

Peculiar Photoinduced Electron Transfer in Porphyrin-Fullerene Akamptisomers

scientific article published on 17 January 2019

Performance of 3D-space-based atoms-in-molecules methods for electronic delocalization aromaticity indices

scientific article published on 27 August 2010

Photoinduced Charge Separation in the Carbon Nano-Onion C60@C240

scientific article published on 13 July 2016

Photoinduced electron transfer and unusual environmental effects in fullerene-Zn-porphyrin-BODIPY triads

scientific article published on 06 November 2019

Photoinduced electron transfer in nanotube⊃C70 inclusion complexes: phenine vs. nanographene nanotubes

scientific article published on 22 September 2020

Planar vs. three-dimensional X62−, X2Y42−, and X3Y32− (X, Y = B, Al, Ga) metal clusters: an analysis of their relative energies through the turn-upside-down approach

scientific article published on 01 August 2016

Polycyclic Benzenoids: Why Kinked is More Stable than Straight

scientific article published on 01 February 2007

Predicting and Understanding the Reactivity of Aza[60]fullerenes.

scientific article published on 15 December 2016

Probing the Origin of Adaptive Aromaticity in 16-Valence-Electron Metallapentalenes

scientific article published on 01 September 2020

Product formation in the Prato reaction on Sc3N@D5h-C80: preference for [5,6]-bonds, and not pyracylenic bonds

Properties of Aromaticity Indices Based on the One-Electron Density Matrix†

scientific article published on 21 June 2007

Properties of poly(3-halidethiophene)s

scientific article published on 14 June 2012

Pseudo-Jahn−Teller Effect as the Origin of the Exalted Frequency of the b2uKekulé Mode in the 11B2uExcited State of Benzene

scientific article published on 01 October 2006

Quantifying aromaticity with electron delocalisation measures

scientific article published on 10 April 2015

Quantum Mechanics/Molecular Mechanics Studies on the Relative Reactivities of Compound I and II in Cytochrome P450 Enzymes

scientific article published on 06 July 2018

Rationalizing the Regioselectivity of the Diels–Alder Biscycloaddition of Fullerenes

scientific article published on 26 February 2018

Rationalizing the relative abundances of trimetallic nitride template-based endohedral metallofullerenes from aromaticity measures ⬇️

scientific article published on 29 March 2017

Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C 2v -C82

scientific article published on 16 March 2016

Reaction Mechanisms for Graphene and Carbon Nanotube Fluorination

Reaction Mechanisms for the Formation of Mono- And Dipropylene Glycol from the Propylene Oxide Hydrolysis over ZSM-5 Zeolite

Reactivity Patterns of (Protonated) Compound II and Compound I of Cytochrome P450: Which is the Better Oxidant?

scientific article published on 10 March 2017

Reactivity and Selectivity of Bowl-Shaped Polycyclic Aromatic Hydrocarbons: Relationship to C60.

scientific article published on 8 December 2015

Reactivity and regioselectivity of noble gas endohedral fullerenes Ng@C(60) and Ng(2)@C(60) (Ng=He-Xe).

scientific article published in December 2009

Redox-Controlled Molecular Flipper Based on a Chiral Cu Complex

scientific article published on 01 November 2006

Redox-Controlled Molecular Flipper Based on a Chiral Cu Complex

Regioselective intramolecular Pauson-Khand reactions of C60: an electrochemical study and theoretical underpinning

scientific article

Regioselective intramolecular nucleophilic addition of alcohols to C60: one-step formation of a cis-1 bicyclic-fused fullerene.

scientific article published in August 2009

Regioselectivity in Diels-Alder Cycloadditions of #6094C68 Fullerene with a Triplet Ground State

scientific article published on 28 June 2019

Regioselectivity of the Pauson–Khand reaction in single-walled carbon nanotubes

scientific article published on 01 August 2018

Regiospecific CH Bond Activation: Reversible H/D Exchange Promoted by CuI Complexes with Triazamacrocyclic Ligands

scientific article published on 01 April 2006

Relations among several nuclear and electronic density functional reactivity indexes

Reliable charge assessment on encapsulated fragment for endohedral systems

scientific article published on 13 February 2018

Reusable manganese compounds containing pyrazole-based ligands for olefin epoxidation reactions

scientific article published on 21 September 2015

RhCl(PPh3)3-Catalyzed Intramolecular Cycloaddition of Enediynes: The Nature of the Tether and Substituents Controls the Reaction Mechanism

Rhodium(I)-Catalysed Intramolecular [2+2+2] Cyclotrimerisations of 15-, 20- and 25-Membered Azamacrocycles: Experimental and Theoretical Mechanistic Studies

scientific article published on 01 January 2009

Rhodium-Catalyzed [2+2+2] Cycloaddition Reactions of Linear Allene-Ene-Ynes to afford Fused Tricyclic Scaffolds: Insights into the Mechanism

scientific article published on 5 August 2017

Role of electron density and magnetic couplings on the nucleus-independent chemical shift (NICS) profiles of [2.2]paracyclophane and related species

scientific article published in February 2006

Routes of π-Electron Delocalization in 4-Substituted-1,2-benzoquinones†

scientific article published on 23 December 2010

Rules of Aromaticity

Ruthenium complexes with chiral bis-pinene ligands: an array of subtle structural diversity

scientific article published on 25 April 2013

Second-order atomic Fukui indices from the electron-pair density in the framework of the atoms in molecules theory

scientific article published on 01 February 2004

Simple and cheap steric and electronic characterization of the reactivity of Ru(II) complexes containing oxazoline ligands as epoxidation catalysts

Six questions on topology in theoretical chemistry

article published in 2015

Special Collection: Computational Chemistry

scientific article published on 02 July 2019

Spin-state splittings of iron(II) complexes with trispyrazolyl ligands

Spin-state-corrected Gaussian-type orbital basis sets

scientific article published in July 2010

Stereocontrolled Photoinduced Electron Transfer in Metal-Fullerene Hybrids

scientific article published on 30 July 2018

Stereodiscrimination in Phosphanylthiolato Nickel(II) Complexes

scholarly article by Josep Duran et al published December 2003 in European Journal of Inorganic Chemistry

Stereoselective Rhodium-Catalysed [2+2+2] Cycloaddition of Linear Allene-Ene/Yne-Allene Substrates: Reactivity and Theoretical Mechanistic Studies

scientific article published on 11 March 2014

Structural Preferences in Phosphanylthiolato Platinum(II) Complexes

scientific article

Structural Preferences in Phosphanylthiolato Platinum(II) Complexes.

scientific article

Structure and bonding of methyl alkali metal molecules

scientific article published on 13 January 2006

Structure, Bonding, and Relative Stability of the Ground and Low-Lying Electronic States of CuO2. The Role of Exact Exchange

scientific article published on 01 February 2009

Table Salt and Other Alkali Metal Chloride Oligomers: Structure, Stability, and Bonding

scientific article published on 01 June 2007

Testing the effectiveness of the isoelectronic substitution principle through the transformation of aromatic osmathiophene derivatives into their inorganic analogues

article

The Breakdown of the Minimum Polarizability Principle in Vibrational Motions as an Indicator of the Most Aromatic Center

article

The Coulomb Hole of the Ne Atom

scientific article published on 21 February 2019

The Diels-Alder reaction on endohedral Y3N@C78: the importance of the fullerene strain energy

scientific article published in January 2009

The Driving Force of Photoinduced Charge Separation in Metal-Cluster-Encapsulated Triphenylamine-[80]fullerenes

scientific article published on 25 October 2016

The Exohedral Diels–Alder Reactivity of the Titanium Carbide Endohedral Metallofullerene Ti2C2@D3h‐C78: Comparison with D3h‐C78 and M3N@D3h‐C78 (M=Sc and Y) Reactivity ⬇️

scholarly article by Marc Garcia-Borràs et al published 19 April 2012 in Chemistry—A European Journal

The Frozen Cage Model: A Computationally Low-Cost Tool for Predicting the Exohedral Regioselectivity of Cycloaddition Reactions Involving Endohedral Metallofullerenes

scientific article published on 6 April 2012

The Missing Entry in the Agostic–Anagostic Series: Rh(I)–η1-C Interactions in P(CH)P Pincer Complexes

scientific article published on 25 February 2015

The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes

scientific article published on 14 January 2016

The Regioselectivity of Bingel-Hirsch Cycloadditions on Isolated Pentagon Rule Endohedral Metallofullerenes

The Relative Stability of Indole Isomers Is a Consequence of the Glidewell-Lloyd Rule

scientific article published on 24 December 2020

The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization

scientific article published on 01 January 2005

The calculation of electron localization and delocalization indices at the Hartree-Fock, density functional and post-Hartree-Fock levels of theory

The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity

scientific article

The electronic structure and stability of germanium tubes Ge30H12 and Ge33H12

scientific article published on 01 September 2018

The hardness kernel as the basis for global and local reactivity indices

scientific article published on 01 May 2008

The hardness profile as a tool to detect spurious stationary points in the potential energy surface

scientific article published on 01 June 2004

The key role of aromaticity in the structure and reactivity of C 60 and endohedral metallofullerenes

The linear response kernel of conceptual DFT as a measure of aromaticity

scientific article published on 09 February 2012

The proton transfer reaction in malonaldehyde derivatives: Substituent effects and quasi-aromaticity of the proton bridge

The reactivity of endohedral fullerenes. What can be learnt from computational studies? ⬇️

scientific article published on November 25, 2010

The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes

scientific article published on July 2014

The role of electronic delocalization in transition metal complexes from the electron localization function and the quantum theory of atoms in molecules viewpoints

The role of the long-range exchange corrections in the description of electron delocalization in aromatic species.

scientific article

Theoretical Studies of Some Transition-Metal-Mediated Reactions of Industrial and Synthetic Importance ⬇️

scientific article published on February 9, 2000

Theoretical Study of the Highly Diastereoselective 1,3-Dipolar Cycloaddition of 1,4-Dihydropyridine-Containing Azomethine Ylides to [60]Fullerene (Prato's Reaction)

scientific article published on 01 April 2005

Theoretical Study of the Reaction Mechanisms Involved in the Thermal Intramolecular Reactions of 1,6-Fullerenynes

scientific article published on 25 May 2007

Theoretical estimation of the rate of photoinduced charge transfer reactions in triphenylamine C60donor-acceptor conjugate

scientific article published on 18 March 2016

Thermal [2+2] Intramolecular Cycloadditions of Fuller-1,6-enynes

scientific article published on 01 February 2006

Three-center bonding analyzed from correlated and uncorrelated third-order reduced density matrices

Tuning diastereoisomerism in platinum(ii) phosphino- and aminothiolato hydrido complexes

Tuning the Strength of the Resonance-Assisted Hydrogen Bond in Acenes and Phenacenes with Two o-Hydroxyaldehyde Groups-The Importance of Topology

scientific article published on 21 November 2019

Tuning the Strength of the Resonance-Assisted Hydrogen Bond in o-Hydroxybenzaldehyde by Substitution in the Aromatic Ring1.

scientific article published on 29 January 2018

Understanding Conjugation and Hyperconjugation from Electronic Delocalization Measures ⬇️

scientific article published on September 21, 2011

Understanding the Reactivity of Endohedral Metallofullerenes: C78versus Sc3N@C78

scientific article published on 25 February 2015

Understanding the Reactivity of Ion-Encapsulated Fullerenes.

scientific article published on 9 May 2017

Understanding the Reactivity of Planar Polycyclic Aromatic Hydrocarbons: Towards the Graphene Limit.

scientific article published on 15 June 2016

Understanding the performance of a bisphosphonate Ru water oxidation catalyst

scientific article published on 01 October 2020

Unraveling the origin of the relative stabilities of group 14 M2N2(2+) (M, N = C, Si, Ge, Sn, and Pb) isomer clusters.

scientific article published on 20 September 2013

Unusual reactivity of rhodium carbenes with allenes: an efficient asymmetric synthesis of methylenetetrahydropyran scaffolds

scientific article published on 22 August 2017

Why 1,2-quinone derivatives are more stable than their 2,3-analogues?

Why Aromaticity Is a Suspicious Concept? Why?

scientific article published on 24 March 2017

Why Do Cycloaddition Reactions Involving C60Prefer [6,6] over [5,6] Bonds?

scientific article published on 10 April 2013

X2Y2 isomers: tuning structure and relative stability through electronegativity differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te).

scientific article published on 19 February 2013

π Aromaticity and Three-Dimensional Aromaticity: Two sides of the Same Coin?

scientific article published on 15 September 2014

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