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

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

The aromaticity of dicupra[10]annulenes

(2017) Rafael Grande-Aztatzi 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

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

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

Aromaticity and Through-Space Interaction between Aromatic Rings in [2.2]Paracyclophanes

(2016) Irena Majerz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Information Functional Theory: Electronic Properties as Functionals of Information for Atoms and Molecules

(2016) Xia-Yu Zhou et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Metal-Free Approach to Biaryls from Phenols and Aryl Sulfoxides by Temporarily Sulfur-Tethered Regioselective C–H/C–H Coupling

(2016) Tomoyuki Yanagi 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

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

(2016) Ouissam El Bakouri et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An electronic aromaticity index for large rings

(2016) Eduard Matito   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Magnetic criteria of aromaticity

(2015) Renana Gershoni-Poranne et al.   CHEMICAL SOCIETY REVIEWS

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

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

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

Scaling properties of information-theoretic quantities in density functional reactivity theory

(2015) Chunying Rong et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A multicentre-bonded [ZnI]8 cluster with cubic aromaticity

(2015) Ping Cui et al.   Nature Communications

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

Where does the electron go? The nature of ortho/para and meta group directing in electrophilic aromatic substitution

(2014) Shubin Liu   JOURNAL OF CHEMICAL PHYSICS

Dissecting molecular descriptors into atomic contributions in density functional reactivity theory

(2014) Chunying Rong et al.   JOURNAL OF CHEMICAL PHYSICS

Information Conservation Principle Determines Electrophilicity, Nucleophilicity, and Regioselectivity

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

Description of heteroaromaticity on the basis of π-electron density anisotropy

(2014) Rohoullah Firouzi et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Aromaticity and stability going in opposite directions: An energetic, structural, magnetic and electronic study of aminopyrimidines

(2012) Manuel A.V. Ribeiro da Silva et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

Multiwfn: A multifunctional wavefunction analyzer

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

Chelatoaromaticity—existing: yes or no? An answer given by spatial magnetic properties (through space NMR shieldings—TSNMRS)

(2011) Erich Kleinpeter et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Aromaticity in heterocycles: new HOMA index parametrization

(2011) Clarissa P. Frizzo et al.   STRUCTURAL CHEMISTRY

Effect of Transition State Aromaticity and Antiaromaticity on Intrinsic Barriers of Proton Transfers in Aromatic and Antiaromatic Heterocyclic Systems; Anab InitioStudy

(2010) Claude F. Bernasconi et al.   JOURNAL OF ORGANIC CHEMISTRY

Shannon entropy as a new measure of aromaticity, Shannon aromaticity

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

Defining rules of aromaticity: a unified approach to the Hückel, Clar and Randić concepts

(2010) Arkadiusz Ciesielski 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

Möbius aromaticity and antiaromaticity in expanded porphyrins

(2009) Zin Seok Yoon et al.   Nature Chemistry

Ground- and Excited-State Aromaticity and Antiaromaticity in Benzene and Cyclobutadiene

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