Structure, aromaticity and reactivity of corannulene and its analogues: a conceptual density functional theory and density functional reactivity theory study

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

Aromaticity and antiaromaticity of substituted fulvene derivatives: perspectives from the information-theoretic approach in density functional reactivity theory

(2017) Donghai Yu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Electronic forces as descriptors of nucleophilic and electrophilic regioselectivity and stereoselectivity

(2017) Shubin Liu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Why Aromaticity Is a Suspicious Concept? Why?

(2017) Miquel Solà   Frontiers in Chemistry

Aromaticity, the Hückel 4 n+2 Rule and Magnetic Current

(2017) Lili Zhao et al.   ChemistrySelect

A photochemical approach to aromatic extension of the corannulene nucleus

(2016) Venkatachalam Rajeshkumar et al.   CHEMICAL COMMUNICATIONS

Bowl-shaped conjugated polycycles

(2016) Xue-Qing Hou et al.   CHINESE CHEMICAL LETTERS

Evaluating frontier orbital energy and HOMO/LUMO gap with descriptors from density functional reactivity theory

(2016) Ying Huang et al.   JOURNAL OF MOLECULAR MODELING

Formation of Asymmetric Bowl-Like Mesoporous Particles via Emulsion-Induced Interface Anisotropic Assembly

(2016) Bu Yuan Guan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Celebrating the 150th anniversary of the Kekulé benzene structure

(2016) Gabriel Merino et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Aromatic stabilization of functionalized corannulene cations

(2016) Jingbai Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Buckybowls: Corannulene and Its Derivatives

(2016) Xu Li et al.   Small

Triplet State Aromaticity: NICS Criterion, Hyperconjugation, and Charge Effects

(2015) Hongchao Sun et al.   Chemistry-An Asian Journal

Relative Rényi entropy and fidelity susceptibility

(2015) Á. Nagy et al.   EPL

Origin of molecular conformational stability: Perspectives from molecular orbital interactions and density functional reactivity theory

(2015) Shubin Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Quantifying Reactivity for Electrophilic Aromatic Substitution Reactions with Hirshfeld Charge

(2015) Shubin Liu   JOURNAL OF PHYSICAL CHEMISTRY A

Putting corannulene in its place. Reactivity studies comparing corannulene with other aromatic hydrocarbons

(2015) Stephen R. D. George et al.   ORGANIC & BIOMOLECULAR CHEMISTRY

Density functional reactivity theory study of SN2 reactions from the information-theoretic perspective

(2015) Zemin Wu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

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

Conceptual DFT: chemistry from the linear response function

(2014) Paul Geerlings et al.   CHEMICAL SOCIETY REVIEWS

Particle in a Disk: A Spectroscopic and Computational Laboratory Exercise Studying the Polycyclic Aromatic Hydrocarbon Corannulene

(2014) E. Ramsey Frey et al.   JOURNAL OF CHEMICAL EDUCATION

Information Conservation Principle Determines Electrophilicity, Nucleophilicity, and Regioselectivity

(2014) Shubin Liu et al.   JOURNAL OF PHYSICAL CHEMISTRY A

MOLECULAR ACIDITY OF BUILDING BLOCKS OF BIOLOGICAL SYSTEMS: A DENSITY FUNCTIONAL REACTIVITY THEORY STUDY

(2013) DONGBO ZHAO et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Forty years of Clar's aromatic π-sextet rule

(2013) Miquel Solà   Frontiers in Chemistry

Towards understanding proton affinity and gas-phase basicity with density functional reactivity theory

(2012) Ying Huang et al.   CHEMICAL PHYSICS LETTERS

Challenges for Density Functional Theory

(2011) Aron J. Cohen et al.   CHEMICAL REVIEWS

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Modeling Molecular Acidity with Electronic Properties and Hammett Constants for Substituted Benzoic Acids

(2011) Ying Huang et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Practical Calculation of Molecular Acidity with the Aid of a Reference Molecule

(2011) Steven K. Burger et al.   JOURNAL OF PHYSICAL CHEMISTRY A

On the aromatic stabilization of corannulene and coronene

(2011) Michał A. Dobrowolski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

New procedure to evaluate aromaticity at the density functional theory, Hartree-Fock, and post-self-consistent field levels

(2010) Peng Bao et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Shannon entropy as a new measure of aromaticity, Shannon aromaticity

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

Aromaticity study on tria-, penta- and hepta-fulvene derivatives

(2010) Siamak Noorizadeh et al.   Computational and Theoretical Chemistry

Molecular acidity: A quantitative conceptual density functional theory description

(2009) Shubin Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Estimation of Molecular Acidity via Electrostatic Potential at the Nucleus and Valence Natural Atomic Orbitals

(2009) Shubin Liu 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

Conceptual DFT: the chemical relevance of higher response functions

(2008) P. Geerlings et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS