4.6 Article

The electron density of delocalized bonds (EDDB) applied for quantifying aromaticity

相关参考文献

注意:仅列出部分参考文献,下载原文获取全部文献信息。
Article Chemistry, Physical

Ill-defined chemical concepts: The problem of quantification

Joerg Grunenberg

INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2017)

Article Chemistry, Multidisciplinary

The Role of the Long-Range Exchange Corrections in the Description of Electron Delocalization in Aromatic Species

Dariusz W. Szczepanik et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)

Article Chemistry, Multidisciplinary

A Multipolar Approach to the Interatomic Covalent Interaction Energy

Evelio Francisco et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2017)

Article Chemistry, Physical

From quantum superposition to orbital communication

Dariusz W. Szczepanik et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2017)

Article Chemistry, Physical

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

Dariusz W. Szczepanik

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2017)

Editorial Material Chemistry, Multidisciplinary

Why Aromaticity Is a Suspicious Concept? Why?

Miquel Sola

FRONTIERS IN CHEMISTRY (2017)

Article Chemistry, Multidisciplinary

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

Lili Zhao et al.

CHEMISTRYSELECT (2017)

Article Chemistry, Physical

Dipolar molecules inside C-70: an electric field-driven room-temperature single-molecule switch

Cina Foroutan-Nejad et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2016)

Article Chemistry, Physical

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

Dariusz W. Szczepanik

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2016)

Article Multidisciplinary Sciences

Perspective The Many Guises of Aromaticity

Roald Hoffmann

AMERICAN SCIENTIST (2015)

Review Chemistry, Multidisciplinary

Magnetic criteria of aromaticity

Renana Gershoni-Poranne et al.

CHEMICAL SOCIETY REVIEWS (2015)

Review Chemistry, Multidisciplinary

Quantifying aromaticity with electron delocalisation measures

Ferran Feixas et al.

CHEMICAL SOCIETY REVIEWS (2015)

Article Chemistry, Multidisciplinary

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

Jose M. Mercero et al.

CHEMISTRY-A EUROPEAN JOURNAL (2015)

Article Chemistry, Physical

Multi-center covalency: revisiting the nature of anion-π interactions

Cina Foroutan-Nejad et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

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

Marcin Andrzejak et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2015)

Article Chemistry, Physical

Electron delocalization index based on bond order orbitals

Dariusz W. Szczepanik et al.

CHEMICAL PHYSICS LETTERS (2014)

Review Chemistry, Multidisciplinary

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

Tadeusz M. Krygowski et al.

CHEMICAL REVIEWS (2014)

Review Chemistry, Multidisciplinary

Aromaticity in transition structures

Paul von Rague Schleyer et al.

CHEMICAL SOCIETY REVIEWS (2014)

Article Chemistry, Physical

A uniform approach to the description of multicenter bonding

Dariusz W. Szczepanik et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)

Article Chemistry, Physical

JANPA: An open source cross-platform implementation of the Natural Population Analysis on the Java platform

Iymofii Y. Nikolaienko et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2014)

Article Chemistry, Physical

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

Zahra Badri et al.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)

Article Chemistry, Multidisciplinary

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

Dariusz Szczepanik et al.

JOURNAL OF MATHEMATICAL CHEMISTRY (2013)

Article Chemistry, Multidisciplinary

On quadratic bond-order decomposition within molecular orbital space

Dariusz Szczepanik et al.

JOURNAL OF MATHEMATICAL CHEMISTRY (2013)

Article Chemistry, Multidisciplinary

Stationarity of electron distribution in ground-state molecular systems

Dariusz Szczepanik et al.

JOURNAL OF MATHEMATICAL CHEMISTRY (2013)

Article Chemistry, Physical

On several alternatives for Lowdin orthogonalization

D. Szczepanik et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2013)

Article Chemistry, Physical

Ground-state projected covalency index of the chemical bond

Dariusz W. Szczepanik et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2013)

Article Chemistry, Physical

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

Dariusz W. Szczepanik et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2013)

Article Chemistry, Multidisciplinary

Nucleophilicity Index Based on Atomic Natural Orbitals

Dariusz W. Szczepanik et al.

JOURNAL OF CHEMISTRY (2013)

Article Chemistry, Physical

Symmetrical orthogonalization within linear space of molecular orbitals

Dariusz Szczepanik et al.

CHEMICAL PHYSICS LETTERS (2012)

Article Chemistry, Multidisciplinary

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2012)

Article Chemistry, Multidisciplinary

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

Roman F. Nalewajski et al.

JOURNAL OF MATHEMATICAL CHEMISTRY (2012)

Article Chemistry, Multidisciplinary

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

Justyna Dominikowska et al.

STRUCTURAL CHEMISTRY (2012)

Article Chemistry, Physical

Electron population analysis using a reference minimal set of atomic orbitals

D. Szczepanik et al.

COMPUTATIONAL AND THEORETICAL CHEMISTRY (2012)

Article Chemistry, Multidisciplinary

Performance of 3D-Space-Based Atoms-in-Molecules Methods for Electronic Delocalization Aromaticity Indices

Wouter Heyndrickx et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Multidisciplinary

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

Dariusz Szczepanik et al.

JOURNAL OF MATHEMATICAL CHEMISTRY (2011)

Article Chemistry, Physical

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

Patrick W. Fowler et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2011)

Article Chemistry, Multidisciplinary

PROBING THE INTERPLAY BETWEEN MULTIPLICITY AND IONICITY OF THE CHEMICAL BOND

Dariusz Szczepanik et al.

JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2011)

Article Chemistry, Physical

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

Arash Afshar Ebrahimi et al.

JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM (2010)

Article Chemistry, Physical

The electron density vs. NICS scan: a new approach to assess aromaticity in molecules with different ring sizes

Cina Foroutan-Nejad et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Article Chemistry, Physical

Shannon entropy as a new measure of aromaticity, Shannon aromaticity

Siamak Noorizadeh et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)

Review Multidisciplinary Sciences

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

Miquel Sola et al.

SYMMETRY-BASEL (2010)

Article Chemistry, Physical

Aromaticity in terms of ring critical point properties

A. Mohajeri et al.

CHEMICAL PHYSICS LETTERS (2008)

Article Chemistry, Multidisciplinary

Correlation of delocalization indices and current-density maps in polycyclic aromatic hydrocarbons

Stijn Fias et al.

CHEMISTRY-A EUROPEAN JOURNAL (2008)

Review Chemistry, Multidisciplinary

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

Ferran Feixas et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Chemistry, Multidisciplinary

Detecting delocalization

Adam J. Bridgeman et al.

NEW JOURNAL OF CHEMISTRY (2008)

Article Chemistry, Multidisciplinary

Multidimensionality of delocalization indices and nucleus independent chemical shifts in polycyclic aromatic hydrocarbons

Stijn Fias et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2008)

Article Chemistry, Multidisciplinary

The pseudo-pi method examined for the computation of multicenter aromaticity indices

Patrick Bultinck et al.

JOURNAL OF MATHEMATICAL CHEMISTRY (2008)

Article Chemistry, Physical

Properties of aromaticity indices based on the one-electron density matrix

Jerzy Cioslowski et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Review Chemistry, Physical

Aromaticity of distorted benzene rings:: Exploring the validity of different indicators of aromaticity

Ferran Feixas et al.

JOURNAL OF PHYSICAL CHEMISTRY A (2007)

Article Chemistry, Multidisciplinary

Aromaticity in linear polyacenes:: Generalized population analysis and molecular quantum similarity approach

Patrick Bultinck et al.

JOURNAL OF COMPUTATIONAL CHEMISTRY (2007)

Article Chemistry, Physical

Critical analysis of the local aromaticity concept in polyaromatic hydrocarbons

Patrick Bultinck

FARADAY DISCUSSIONS (2007)

Article Chemistry, Physical

Accurate Coulomb-fitting basis sets for H to Rn

F Weigend

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)

Review Chemistry, Multidisciplinary

Sigma- and Pi-electron delocalization: Focus on substituent effects

TM Krygowski et al.

CHEMICAL REVIEWS (2005)

Review Chemistry, Multidisciplinary

Nucleus-independent chemical shifts (NICS) as an aromaticity criterion

ZF Chen et al.

CHEMICAL REVIEWS (2005)

Article Chemistry, Organic

Multicenter bond indices as a new measure of aromaticity in polycyclic aromatic hydrocarbons

P Bultinck et al.

JOURNAL OF PHYSICAL ORGANIC CHEMISTRY (2005)

Article Chemistry, Organic

Local Aromaticity of [n]acenes, [n]phenacenes, and [n]helicenes (n=1-9)

G Portella et al.

JOURNAL OF ORGANIC CHEMISTRY (2005)

Article Chemistry, Physical

The aromatic fluctuation index (FLU): A new aromaticity index based on electron delocalization

E Matito et al.

JOURNAL OF CHEMICAL PHYSICS (2005)

Article Chemistry, Physical

Assessment of aromaticity via molecular response properties

P Lazzeretti

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2004)

Article Chemistry, Physical

Overlap populations, bond orders and valences for 'fuzzy' atoms

I Mayer et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Physical

A new hybrid exchange-correlation functional using the Coulomb-attenuating method (CAM-B3LYP)

T Yanai et al.

CHEMICAL PHYSICS LETTERS (2004)

Article Chemistry, Organic

Relation between the substituent effect and aromaticity

TM Krygowski et al.

JOURNAL OF ORGANIC CHEMISTRY (2004)

Article Chemistry, Physical

Pseudo-π currents:: rapid and accurate visualisation of ring currents in conjugated hydrocarbons

PW Fowler et al.

CHEMICAL PHYSICS LETTERS (2002)

Article Chemistry, Organic

To what extent can aromaticity be defined uniquely?

MK Cyrañski et al.

JOURNAL OF ORGANIC CHEMISTRY (2002)

Article Chemistry, Organic

The acenes: Is there a relationship between aromatic stabilization and reactivity?

PV Schleyer et al.

ORGANIC LETTERS (2001)

Review Chemistry, Multidisciplinary

Structural aspects of aromaticity

TM Krygowski et al.

CHEMICAL REVIEWS (2001)

Review Chemistry, Multidisciplinary

Aromaticity and ring currents

JANF Gomes et al.

CHEMICAL REVIEWS (2001)

Review Chemistry, Physical

Ring currents

P Lazzeretti

PROGRESS IN NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY (2000)

Article Chemistry, Physical

Multicenter bond indices as a measure of aromaticity

M Giambiagi et al.

PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2000)