How do the Hückel and Baird Rules Fade away in Annulenes?

Overcoming Distrust in Solid State Simulations: Adding Error Bars to Computational Data

(2019) Francesca Peccati et al.   Journal of Physical Chemistry C

Calculations Predict That Heavy-Atom Tunneling Dominates Möbius Bond Shifting in [12]- and [16]Annulene

(2019) Jessica K. Arbitman et al.   ORGANIC LETTERS

Overcoming the Failure of Correlation for Out-of-Plane Motions in a Simple Aromatic: Rovibrational Quantum Chemical Analysis of c-C3H2

(2018) Ryan C. Fortenberry et al.   Journal of Chemical Theory and Computation

New electron delocalization tools to describe the aromaticity in porphyrinoids

(2018) Irene Casademont-Reig et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantifying Density Errors in DFT

(2018) Eunji Sim et al.   Journal of Physical Chemistry Letters

Relevance of the DFT method to study expanded porphyrins with different topologies

(2017) Miquel Torrent-Sucarrat et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

(2017) Dariusz W. Szczepanik et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Exploring the Relation Between Intramolecular Conjugation and Band Dispersion in One-Dimensional Polymers

(2017) C. García-Fernández et al.   Journal of Physical Chemistry C

Cycloreversion of the CO2 trimer: a paradigmatic pseudopericyclic [2 + 2 + 2] cycloaddition reaction

(2017) Roberto Villar López et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

The aromaticity of dicupra[10]annulenes

(2017) Rafael Grande-Aztatzi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Energetics of Baird aromaticity supported by inversion of photoexcited chiral [4n]annulene derivatives

(2017) Michihisa Ueda et al.   Nature Communications

Why Aromaticity Is a Suspicious Concept? Why?

(2017) Miquel Solà   Frontiers in Chemistry

All-Metal Antiaromaticity in Sb4-Type Lanthanocene Anions

(2016) Xue Min et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Control and Switching of Aromaticity in Various All-Aza-Expanded Porphyrins: Spectroscopic and Theoretical Analyses

(2016) Young Mo Sung et al.   CHEMICAL REVIEWS

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

(2016) Kjell Jorner et al.   CHEMISTRY-A EUROPEAN JOURNAL

Aromatic and antiaromatic ring currents in a molecular nanoring

(2016) Martin D. Peeks et al.   NATURE

An electronic aromaticity index for large rings

(2016) Eduard Matito   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An Unusually Small Singlet-Triplet Gap in a Quinoidal 1,6-Methano[10]annulene Resulting from Baird’s 4nπ-Electron Triplet Stabilization

(2015) Benjamin C. Streifel et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The excited state antiaromatic benzene ring: a molecular Mr Hyde?

(2015) Raffaello Papadakis et al.   CHEMICAL SOCIETY REVIEWS

Conjugated porphyrin arrays: synthesis, properties and applications for functional materials

(2015) Takayuki Tanaka et al.   CHEMICAL SOCIETY REVIEWS

Quantifying aromaticity with electron delocalisation measures

(2015) Ferran Feixas et al.   CHEMICAL SOCIETY REVIEWS

The Electronic Structure of the Al3−Anion: Is it Aromatic?

(2015) Jose M. Mercero et al.   CHEMISTRY-A EUROPEAN JOURNAL

Metalated Hexaphyrins: From Understanding to Rational Design

(2015) Mercedes Alonso et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

(2015) J. Oscar C. Jimenez-Halla et al.   DALTON TRANSACTIONS

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

(2015) Ferran Feixas et al.   Computational and Theoretical Chemistry

Exploring the Potential Energy Surface of E2P4Clusters (E=Group 13 Element): The Quest for Inverse Carbon-Free Sandwiches

(2014) Abril C. Castro et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Effect of the Meso-Substituent in the Hückel-to-Möbius Topological Switches

(2014) Enrique Marcos et al.   JOURNAL OF ORGANIC CHEMISTRY

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

(2014) M. Alonso et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2013) Marc Garcia-Borràs et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Chiral Interconversions of Pd and/or Au Bis-Metalated [32]Octaphyrins(1,0,1,0,1,0,1,0) Involving Hückel and Möbius Macrocyclic Topologies: A Theoretical Prediction

(2012) Zeyu Liu et al.   JOURNAL OF ORGANIC CHEMISTRY

Theoretical Study of the Switching between Hückel and Möbius Topologies for Expanded Porphyrins

(2012) Enrique Marcos et al.   Journal of Physical Chemistry C

Mechanisms and Möbius strips: understanding dynamic processes in annulenes

(2012) Claire Castro et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Exciting excited-state aromaticity

(2012) Henrik Ottosson   Nature 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

Expanded porphyrins and aromaticity

(2011) Atsuhiro Osuka et al.   CHEMICAL COMMUNICATIONS

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

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

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

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

Structures of Annulenes and Model Annulene Systems in the Ground and Lowest Excited States

(2010) Cristina Gellini 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

Aromaticity in spin-polarized systems: Can rings be simultaneously alpha aromatic and beta antiaromatic?

(2008) Marcos Mandado et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

The [12]Annulene Global Minimum

(2008) Miles N. Braten et al.   JOURNAL OF ORGANIC CHEMISTRY

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

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

Aromaticity and Antiaromaticity in the Low-Lying Electronic States of Cyclooctatetraene

(2008) Peter B. Karadakov   JOURNAL OF PHYSICAL CHEMISTRY A

Insights into Current Limitations of Density Functional Theory

(2008) A. J. Cohen et al.   SCIENCE