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

On the three-center orbital projection formalism within the electron density of delocalized bonds method

(2017) Dariusz W. Szczepanik   Computational and Theoretical Chemistry

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

(2017) Lili Zhao et al.   ChemistrySelect

Graph Theory of Aromatic Stabilization

(2016) Jun-ichi Aihara   BULLETIN OF THE CHEMICAL SOCIETY OF JAPAN

Perimeter ring currents in benzenoids from Pauling bond orders

(2016) Patrick W. Fowler et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

An electronic aromaticity index for large rings

(2016) Eduard Matito   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Unification of ground-state aromaticity criteria – structure, electron delocalization, and energy – in light of the quantum chemical topology

(2016) Zahra Badri et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A new perspective on quantifying electron localization and delocalization in molecular systems

(2016) Dariusz W. Szczepanik   Computational and Theoretical Chemistry

Magnetic criteria of aromaticity

(2015) Renana Gershoni-Poranne 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

The lowest triplet states of bridged cis-2,2′-bithiophenes – theory vs. experiment

(2015) Marcin Andrzejak et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Delocalization Error and “Functional Tuning” in Kohn–Sham Calculations of Molecular Properties

(2014) Jochen Autschbach et al.   ACCOUNTS OF CHEMICAL RESEARCH

Equiaromatic benzenoids: Arbitrarily large sets of isomers with equal ring currents

(2014) Patrick W. Fowler et al.   CHEMICAL PHYSICS LETTERS

Electron delocalization index based on bond order orbitals

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

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

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

Physical Meaning of Virtual Kohn–Sham Orbitals and Orbital Energies: An Ideal Basis for the Description of Molecular Excitations

(2014) R. van Meer et al.   Journal of Chemical Theory and Computation

A uniform approach to the description of multicenter bonding

(2014) Dariusz W. Szczepanik et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

All-Metal Aromaticity: Revisiting the Ring Current Model among Transition Metal Clusters

(2013) Zahra Badri et al.   Journal of Chemical Theory and Computation

Minimal set of molecule-adapted atomic orbitals from maximum overlap criterion

(2013) Dariusz Szczepanik et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

On quadratic bond-order decomposition within molecular orbital space

(2013) Dariusz Szczepanik et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

Stationarity of electron distribution in ground-state molecular systems

(2013) Dariusz Szczepanik et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies

(2013) E. J. Baerends et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ground-state projected covalency index of the chemical bond

(2013) Dariusz W. Szczepanik et al.   Computational and Theoretical Chemistry

Through-space and through-bridge interactions in the correlation analysis of chemical bonds

(2013) Dariusz W. Szczepanik et al.   Computational and Theoretical Chemistry

Nucleophilicity Index Based on Atomic Natural Orbitals

(2013) Dariusz W. Szczepanik et al.   Journal of Chemistry

Forty years of Clar's aromatic π-sextet rule

(2013) Miquel Solà   Frontiers in Chemistry

Quantification of “fuzzy” chemical concepts: a computational perspective

(2012) Jérôme F. Gonthier et al.   CHEMICAL SOCIETY REVIEWS

Basis set dependence of molecular information channels and their entropic bond descriptors

(2012) Roman F. Nalewajski et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

Avoiding pitfalls of a theoretical approach: the harmonic oscillator measure of aromaticity index from quantum chemistry calculations

(2012) Marcin Andrzejak et al.   STRUCTURAL CHEMISTRY

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

(2012) Justyna Dominikowska et al.   STRUCTURAL CHEMISTRY

Electron population analysis using a reference minimal set of atomic orbitals

(2012) D. Szczepanik et al.   Computational and Theoretical Chemistry

On several alternatives for Löwdin orthogonalization

(2012) D. Szczepanik et al.   Computational and Theoretical Chemistry

Symmetrical orthogonalization within linear space of molecular orbitals

(2011) Dariusz Szczepanik et al.   CHEMICAL PHYSICS LETTERS

Long-range corrected hybrid functionals for π-conjugated systems: Dependence of the range-separation parameter on conjugation length

(2011) Thomas Körzdörfer et al.   JOURNAL OF CHEMICAL PHYSICS

Multiwfn: A multifunctional wavefunction analyzer

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

The “Anthracene Problem”: Closed-Form Conjugated-Circuit Models of Ring Currents in Linear Polyacenes

(2011) Patrick W. Fowler et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interatomic Magnetizability: A QTAIM-Based Approach toward Deciphering Magnetic Aromaticity

(2011) Cina Foroutan-Nejad   JOURNAL OF PHYSICAL CHEMISTRY A

PROBING THE INTERPLAY BETWEEN MULTIPLICITY AND IONICITY OF THE CHEMICAL BOND

(2011) DARIUSZ SZCZEPANIK et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Intrinsic minimal atomic basis representation of molecular electronic wavefunctions

(2010) Dimitri N. Laikov   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

On Koopmans’ theorem in density functional theory

(2010) Takao Tsuneda et al.   JOURNAL OF 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

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

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

Entropic bond descriptors from separated output-reduced communication channels in atomic orbital resolution

(2010) Dariusz Szczepanik et al.   JOURNAL OF MATHEMATICAL CHEMISTRY

A new approach for aromaticity criterion based on electrostatic field gradient

(2010) Ali Heydar Pakiari et al.   JOURNAL OF MOLECULAR MODELING

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

(2010) Arkadiusz Ciesielski et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2010) Miquel Solà et al.   Symmetry-Basel

Determination of London Susceptibilities and Ring Current Intensities using Conjugated Circuits

(2009) Marcos Mandado   Journal of Chemical Theory and Computation

Topological characteristics of the Ring Critical Points and the aromaticity of groups IIIA to VIA hetero-benzenes

(2009) Arash Afshar Ebrahimi et al.   JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM

Aromaticity in terms of ring critical point properties

(2008) A. Mohajeri et al.   CHEMICAL PHYSICS LETTERS

Correlation of Delocalization Indices and Current-Density Maps in Polycyclic Aromatic Hydrocarbons

(2008) Stijn Fias et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

Why Are the Kinked Polyacenes More Stable than the Straight Ones? A Topological Study and Introduction of a New Topological Index of Aromaticity

(2008) Arkadiusz Ciesielski et al.   Journal of Chemical Information and Modeling

Systematic optimization of long-range corrected hybrid density functionals

(2008) Jeng-Da Chai 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

Long-range corrected hybrid density functionals with damped atom–atom dispersion corrections

(2008) Jeng-Da Chai et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Topological resonance energy, bond resonance energy, and circuit resonance energy

(2007) Jun-ichi Aihara   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY