Quantifying aromaticity with electron delocalisation measures

The Many Guises of Aromaticity

(2015) Roald Hoffmann   AMERICAN SCIENTIST

Chemical bonding analysis in boron clusters by means of localized orbitals according to the electron localization function topology

(2015) Ofelia B. Oña et al.   THEORETICAL CHEMISTRY ACCOUNTS

It Began with a Daydream: The 150th Anniversary of the Kekulé Benzene Structure

(2014) Alan J. Rocke   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Electron delocalization index based on bond order orbitals

(2014) Dariusz W. Szczepanik et al.   CHEMICAL PHYSICS LETTERS

Excited State Aromaticity and Antiaromaticity: Opportunities for Photophysical and Photochemical Rationalizations

(2014) Martin Rosenberg et al.   CHEMICAL REVIEWS

Aromaticity from the Viewpoint of Molecular Geometry: Application to Planar Systems

(2014) Tadeusz M. Krygowski et al.   CHEMICAL REVIEWS

Aromaticity in transition structures

(2014) Paul von Ragué Schleyer et al.   CHEMICAL SOCIETY REVIEWS

Conceptual DFT: chemistry from the linear response function

(2014) Paul Geerlings et al.   CHEMICAL SOCIETY REVIEWS

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

(2014) Marc Garcia-Borràs et al.   CHEMICAL SOCIETY REVIEWS

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

(2014) Jordi Poater et al.   EUROPEAN JOURNAL OF ORGANIC CHEMISTRY

How far do electrons delocalize?

(2014) Benjamin G. Janesko et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Ferran Feixas et al.   Journal of Chemical Theory and Computation

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

(2014) Rafael Islas et al.   ORGANOMETALLICS

Communication: An approximation to Bader's topological atom

(2013) Pedro Salvador et al.   JOURNAL OF CHEMICAL PHYSICS

Orbital Localization Criterion as a Complementary Tool in the Bonding Analysis by Means of Electron Localization Function: Study of the Sin(BH)5-n2- (n = 0–5) Clusters

(2013) Ofelia B. Oña et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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)

(2013) Majid El-Hamdi et al.   ORGANOMETALLICS

Analyzing effects of strong electron correlation within Kohn-Sham density-functional theory

(2013) Emil Proynov et al.   PHYSICAL REVIEW A

Forty years of Clar's aromatic π-sextet rule

(2013) Miquel Solà   Frontiers in Chemistry

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

(2012) Marc Garcia-Borràs et al.   CHEMICAL COMMUNICATIONS

Full Exploration of the Diels-Alder Cycloaddition on Metallofullerenes M3N@C80 (M=Sc, Lu, Gd): The D5h versus Ih Isomer and the Influence of the Metal Cluster

(2012) Sílvia Osuna et al.   CHEMISTRY-A EUROPEAN JOURNAL

Electronic Structure and Aromaticity of Graphene Nanoribbons

(2012) Francisco J. Martín-Martínez et al.   CHEMISTRY-A EUROPEAN JOURNAL

Revealing the Bonding Pattern from the Molecular Electron Density Using Single Exponential Decay Detector: An Orbital-Free Alternative to the Electron Localization Function

(2012) Piotr de Silva et al.   CHEMPHYSCHEM

An orbital localization criterion based on the topological analysis of the electron localization function

(2012) Ofelia B. Oña et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

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

(2012) Nick Sablon et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2012) Rafael Islas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

EL: the new aromaticity measure based on one-electron density function

(2012) Justyna Dominikowska et al.   STRUCTURAL CHEMISTRY

Metalloaromaticity

(2012) Ferran Feixas et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

(2011) Jordi Poater et al.   CHEMICAL COMMUNICATIONS

How Does Aromaticity Rule the Thermodynamic Stability of Hydroporphyrins?

(2011) Nicolás Otero et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

(2011) Majid El-Hamdi et al.   JOURNAL OF ORGANIC CHEMISTRY

New Link between Conceptual Density Functional Theory and Electron Delocalization

(2011) Eduard Matito et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ab Initio Design of Chelating Ligands Relevant to Alzheimer’s Disease: Influence of Metalloaromaticity

(2011) Albert Rimola et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2011) Carles Curutchet et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2011) Jordi Poater et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Ferran Feixas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The linear response kernel of conceptual DFT as a measure of electron delocalisation

(2010) Nick Sablon et al.   CHEMICAL PHYSICS LETTERS

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

(2010) Ferran Feixas et al.   Journal of Chemical Theory and Computation

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

(2010) Rafael Islas et al.   Journal of Chemical Theory and Computation

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

(2010) Ferran Feixas et al.   Journal of Chemical Theory and Computation

Erratum: Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts

(2010) J. Oscar C. Eduard LluÍs Juvencio M Jiménez-Halla Matito Blancafort Rob   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2010) Wouter Heyndrickx et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2010) Halina Szatyłowicz et al.   JOURNAL OF ORGANIC CHEMISTRY

Revealing Noncovalent Interactions

(2010) Erin R. Johnson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

(2010) Ferran Feixas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Shannon entropy as a new measure of aromaticity, Shannon aromaticity

(2010) Siamak Noorizadeh et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Atomic shell structure based on inhomogeneity measures of the electron density

(2010) K. Wagner et al.   THEORETICAL CHEMISTRY ACCOUNTS

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

(2010) Ferran Feixas et al.   THEORETICAL CHEMISTRY ACCOUNTS

A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity

(2010) Miquel Solà et al.   Symmetry-Basel

Chemical bonding and aromaticity in metalloporphyrins,

(2009) Ferran Feixas et al.   CANADIAN JOURNAL OF CHEMISTRY

Tuning aromaticity in trigonal alkaline earth metal clusters and their alkali metal salts

(2009) J. Oscar C. JimÉnez-halla et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Electron reorganization in allowed and forbidden pericyclic reactions: multicenter bond indices as a measure of aromaticity and/or anti-aromaticity in transition states of pericyclic electrocyclizations

(2009) Marcos Mandado et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Möbius aromaticity and antiaromaticity in expanded porphyrins

(2009) Zin Seok Yoon et al.   Nature Chemistry

Aromaticity in Heterocyclic and Inorganic Benzene Analogues

(2008) Simon C. A. H. Pierrefixe et al.   AUSTRALIAN JOURNAL OF CHEMISTRY

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

(2008) Eduard Matito et al.   COORDINATION CHEMISTRY REVIEWS

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

(2008) Ferran Feixas et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Revealing Intuitively Assessable Chemical Bonding Patterns in Organic Aromatic Molecules via Adaptive Natural Density Partitioning

(2008) Dmitry Yu. Zubarev et al.   JOURNAL OF ORGANIC CHEMISTRY

Aromaticity and Antiaromaticity in 4-, 6-, 8-, and 10-Membered Conjugated Hydrocarbon Rings†

(2008) Simon C. A. H. Pierrefixe et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2008) Ferran Feixas et al.   JOURNAL OF PHYSICAL CHEMISTRY A

”Developing paradigms of chemical bonding: adaptive natural density partitioning

(2008) Dmitry Yu. Zubarev et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ring-current aromaticity in open-shell systems

(2007) A. Soncini et al.   CHEMICAL PHYSICS LETTERS