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Description of Electron Delocalization via the Analysis of Molecular Fields
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A quantum theory of molecular structure and its applications
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The Chemistry of Highly Strained Oligospirocyclopropane Systems
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Covalent Bond Orders and Atomic Valence Indices in the Topological Theory of Atoms in Molecules
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Sharing of electrons in molecules
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New measures of aromaticity: absolute hardness and relative hardness
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Effects of amino and nitro substituents upon the electrostatic potential of an aromatic ring
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Description of homoaromaticity in terms of electron distributions
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Extent of localization of orbitals in loges and the electron pair concept
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Spatial localization of the electronic pair and number distributions in molecules
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Weak Intramolecular Proton−Hydride and Proton−Fluoride Interactions: Experimental (NMR, X-ray) and DFT Studies of the Bis(NBH 3 ) and Bis(NBF 3 ) Adducts of 1,3-Dimethyl-1,3-diazolidine
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Electron Delocalization in Acyclic andN-Heterocyclic Carbenes and Their Complexes: A Combined Experimental and Theoretical Charge-Density Study
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Barrier to Rotation in Thioformamide: Implications for Amide Resonance
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Electronic Structure of Stable Carbenes, Silylenes, and Germylenes
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Electron Delocalization and the Fermi Hole
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Nucleus-Independent Chemical Shifts: A Simple and Efficient Aromaticity Probe
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A Novel Electrostatic Approach to Substituent Constants: Doubly Substituted Benzenes
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Single N–C Bond Becomes Shorter than a Formally Double N═C Bond in a Thiazete-1,1-dioxide Crystal: An Experimental and Theoretical Study of Strong Crystal Field Effects
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The Magnetic Shielding Function of Molecules and Pi-Electron Delocalization
inferred← citeshttps://doi.org/10.1021/ct0600159openalex-snapshot
Comparative Static and Dynamic Study of a Prototype SN2 Reaction
inferred← citeshttps://doi.org/10.1021/ct100269eopenalex-snapshot
Topological Characterization of the Electron Density Laplacian in Crystals. The Case of the Group IV Elements
inferred← citeshttps://doi.org/10.1021/ct100304copenalex-snapshot
Scalar and Spin−Orbit Relativistic Corrections to the NICS and the Induced Magnetic Field: The case of the E122− Spherenes (E = Ge, Sn, Pb)
inferred← citeshttps://doi.org/10.1021/ic100090hopenalex-snapshot
Experimental Electron Density Study of Tetrakis-μ-(acetylsalicylate)dicopper(II): a Polymeric Structure with Cu···Cu Short Contacts
inferred← citeshttps://doi.org/10.1021/ic300288jopenalex-snapshot
Probing Electrostatic Potential by NMR with the Use of a Paramagnetic Lanthanide(III) Chelate
inferred← citeshttps://doi.org/10.1021/ja074956mopenalex-snapshot
Boron Rings Enclosing Planar Hypercoordinate Group 14 Elements
inferred← citeshttps://doi.org/10.1021/jacs.5c03828openalex-snapshot
Neutral All-Metal σ-Aromaticity in a Rhombic Cluster
inferred← citeshttps://doi.org/10.1021/jacs.5c19206openalex-snapshot
A Purely σ-Aromatic, Planar {Ge 4 } 2+ -Ring
inferred← citeshttps://doi.org/10.1021/jacs.6b09056openalex-snapshot
Xenon in Rigid Oxide Frameworks: Structure, Bonding and Explosive Properties of Layered Perovskite K4Xe3O12
inferred← citeshttps://doi.org/10.1021/jo4028566openalex-snapshot
Full Control of the Regiospecific N-Functionalization of C-Functionalized Cyclam Bisaminal Derivatives and Application to the Synthesis of their TETA, TE2A, and CB-TE2A Analogues
inferred← citeshttps://doi.org/10.1021/jo802498hopenalex-snapshot
Interplay between Intramolecular Resonance-Assisted Hydrogen Bonding and Local Aromaticity. II. 1,3-Dihydroxyaryl-2-aldehydes
inferred← citeshttps://doi.org/10.1021/jp0633401openalex-snapshot
Comparison of the Localization of an Electron As Determined by the Two-Particle Distribution Function and by the Single-Particle Sharing Index
inferred← citeshttps://doi.org/10.1021/jp0703206openalex-snapshot
Aromaticity of Distorted Benzene Rings: Exploring the Validity of Different Indicators of Aromaticity
inferred← citeshttps://doi.org/10.1021/jp074895eopenalex-snapshot
Understanding the Planar Tetracoordinate Carbon Atom: Spiropentadiene Dication
inferred← citeshttps://doi.org/10.1021/jp1098624openalex-snapshot
Metal−Metal and Metal−Ligand Bonding at a QTAIM Catastrophe: A Combined Experimental and Theoretical Charge Density Study on the Alkylidyne Cluster Fe3(μ-H)(μ-COMe)(CO)10
inferred← citeshttps://doi.org/10.1021/jp201576uopenalex-snapshot
Thermal and Solvent Effects On NMR Indirect Spin–Spin Coupling Constants of a Prototypical Chagas Disease Drug
inferred← citeshttps://doi.org/10.1021/jp2026169openalex-snapshot
Evidence for Side-Chain π-Delocalization in a Planar Substituted Benzene: An Experimental and Theoretical Charge Density Study on 2,5-Dimethoxybenzaldehyde Thiosemicarbazone
inferred← citeshttps://doi.org/10.1021/jp202901fopenalex-snapshot
Interatomic Magnetizability: A QTAIM-Based Approach toward Deciphering Magnetic Aromaticity
inferred← citeshttps://doi.org/10.1021/jp203681xopenalex-snapshot
The Laplacian of Electron Density versus NICSzzScan: Measuring Magnetic Aromaticity among Molecules with Different Atom Types
inferred← citeshttps://doi.org/10.1021/jp204000dopenalex-snapshot
Revealing Electron Delocalization through the Source Function
inferred← citeshttps://doi.org/10.1021/jp401760jopenalex-snapshot
Analysis of Aromaticity in Planar Metal Systems using the Linear Response Kernel.
inferred← citeshttps://doi.org/10.1021/jp4114706openalex-snapshot
First-Principles Calculations and Electron Density Topological Analysis of Covellite (CuS)
inferred← citeshttps://doi.org/10.1021/jp5020466openalex-snapshot
Theoretical Exploration of the Potential and Force Acting on One Electron within a Molecule
inferred← citeshttps://doi.org/10.1021/jp504972ropenalex-snapshot
Reactivity and Selectivity of Boron-Substituted Alkenes in the Diels–Alder Reaction with Cyclopentadiene. A Study of the Electron Charge Density and Its Laplacian
inferred← citeshttps://doi.org/10.1021/jp803745fopenalex-snapshot
Analysis of Hückel’s [4 n + 2] Rule through Electronic Delocalization Measures
inferred← citeshttps://doi.org/10.1021/jp805086qopenalex-snapshot
Calculation of Magnetically Induced Currents in Hydrocarbon Nanorings
inferred← citeshttps://doi.org/10.1021/jp905314hopenalex-snapshot
Differential Polarization of Spin and Charge Density in Substituted Phenoxy Radicals
inferred← citeshttps://doi.org/10.1021/om0604066openalex-snapshot
Formation of Hydrogen Bonds in Complexes between Dimethylcuprate(I) Anion and Methane, Propane, or Dimethyl Ether. A Theoretical Study
inferred← citeshttps://doi.org/10.1021/om2011744openalex-snapshot
QTAIM View of Metal–Metal Bonding in Di- and Trinuclear Disulfido Carbonyl Clusters
inferred← citeshttps://doi.org/10.1038/s41570-024-00617-yopenalex-snapshot
On the aromaticity of actinide compounds
inferred← citeshttps://doi.org/10.1039/b718394aopenalex-snapshot
A post-SCF complete basis set study on the recognition patterns of uracil and cytosine by aromatic and π–aromatic stacking interactions with amino acid residues
inferred← citeshttps://doi.org/10.1039/b916509fopenalex-snapshot
Shannon entropy as a new measure of aromaticity, Shannon aromaticity
inferred← citeshttps://doi.org/10.1039/b917343aopenalex-snapshot
Substituent effects on the aromaticity of carbocyclic five-membered rings
inferred← citeshttps://doi.org/10.1039/b924972aopenalex-snapshot
Patterns of π-electron delocalization in aromatic and antiaromatic organic compounds in the light of Hückel's 4n + 2 rule
inferred← citeshttps://doi.org/10.1039/c004254dopenalex-snapshot
The electron density vs. NICS scan: a new approach to assess aromaticity in molecules with different ring sizes
inferred← citeshttps://doi.org/10.1039/c1cp20071bopenalex-snapshot
Molecular electrostatic potential for exploring π-conjugation: a density-functional investigation
inferred← citeshttps://doi.org/10.1039/c1cp20165dopenalex-snapshot
Influence of thermal vibrations on aromaticity of benzene
inferred← citeshttps://doi.org/10.1039/c1cp21224aopenalex-snapshot
Reply to the ‘Comment on “The electron density vs. NICS scan: a new approach to assess aromaticity in molecules with different ring sizes”’ by A. Stanger, Phys. Chem. Chem. Phys., 2011, 13, DOI: 10.1039/c0cp02407d
inferred← citeshttps://doi.org/10.1039/c2cp23205gopenalex-snapshot
Method/basis set dependence of NICS values among metallic nano-clusters and hydrocarbons
inferred← citeshttps://doi.org/10.1039/c2cp41675aopenalex-snapshot
From aromaticity to self-organized criticality in graphene
inferred← citeshttps://doi.org/10.1039/c3ob41571fopenalex-snapshot
[4 + 3] and [4 + 2] mechanisms of the Diels–Alder reactions of vinylboranes: an analysis of the electron charge density distribution
inferred← citeshttps://doi.org/10.1039/c4cp01125bopenalex-snapshot
Description of heteroaromaticity on the basis of π-electron density anisotropy
inferred← citeshttps://doi.org/10.1039/c4cs00040dopenalex-snapshot
The role of aromaticity in determining the molecular structure and reactivity of (endohedral metallo)fullerenes
inferred← citeshttps://doi.org/10.1039/c4nj00311jopenalex-snapshot
A study on the aromaticity and magnetic properties of triazolephorphyrazines
inferred← citeshttps://doi.org/10.1039/c4nj02089hopenalex-snapshot
Introducing “carborazine” as a novel heterocyclic aromatic species
inferred← citeshttps://doi.org/10.1039/c5cp04783hopenalex-snapshot
Theoretical tools to distinguish O-ylides from O-ylidic complexes in carbene–solvent interactions
inferred← citeshttps://doi.org/10.1039/c5cp05222jopenalex-snapshot
Unification of ground-state aromaticity criteria – structure, electron delocalization, and energy – in light of the quantum chemical topology
inferred← citeshttps://doi.org/10.1039/c5cs00066aopenalex-snapshot
Quantifying aromaticity with electron delocalisation measures
inferred← citeshttps://doi.org/10.1039/c6cp02936aopenalex-snapshot
Quantification and classification of substituent effects in organic chemistry: a theoretical molecular electrostatic potential study
inferred← citeshttps://doi.org/10.1039/c6cp90088gopenalex-snapshot
Celebrating the 150th anniversary of the Kekulé benzene structure
inferred← citeshttps://doi.org/10.1039/c7cp01870copenalex-snapshot
The shielding cone in spherical aromatic structures: insights from models for spherical 2(N + 1) 2 aromatic fullerenes
inferred← citeshttps://doi.org/10.1039/c7cp02607bopenalex-snapshot
Aromatic and antiaromatic spherical structures: use of long-range magnetic behavior as an aromatic indicator for bare icosahedral [Al@Al 12 ] − and [Si 12 ] 2− clusters
inferred← citeshttps://doi.org/10.1039/c7cp04158fopenalex-snapshot
Long-range magnetic response of toroidal boron structures: B 16 and [Co@B 16 ] −/3− species
inferred← citeshttps://doi.org/10.1039/c7ra09759jopenalex-snapshot
Experimental and theoretical studies of the [3,3]-sigmatropic rearrangement of prenyl azides
inferred← citeshttps://doi.org/10.1039/c8cp03737jopenalex-snapshot
The electronic structure and stability of germanium tubes Ge 30 H 12 and Ge 33 H 12
inferred← citeshttps://doi.org/10.1039/c9cp00117dopenalex-snapshot
Delocalization energy retrieved from the current density tensor
inferred← citeshttps://doi.org/10.1039/c9cp04477aopenalex-snapshot
Aromatic character of [Au 13 ] 5+ and [MAu 12 ] 4+/6+ (M = Pd, Pt) cores in ligand protected gold nanoclusters – interplay between spherical and planar σ-aromatics
inferred← citeshttps://doi.org/10.1039/d0nj04643dopenalex-snapshot
Singlet and triplet states of the sandwich-type Be 2 B 6 and Be 2 B 7 + clusters. A test for the electron counting rules of aromaticity
inferred← citeshttps://doi.org/10.1039/d0sc03342aopenalex-snapshot
Multicomponent and multicatalytic asymmetric synthesis of furo[2,3- b ]pyrrole derivatives: further insights into the mode of action of chiral phosphoric acid catalysts
inferred← citeshttps://doi.org/10.1039/d1cc00593fopenalex-snapshot
An unprecedented π-electronic circuit involving an odd number of carbon atoms in a grossly warped non-planar nanographene
inferred← citeshttps://doi.org/10.1039/d1cp00784jopenalex-snapshot
Relating nucleus independent chemical shifts with integrated current density strengths
inferred← citeshttps://doi.org/10.1039/d1cp02381kopenalex-snapshot
Magnetically induced ring currents in naphthalene-fused heteroporphyrinoids
inferred← citeshttps://doi.org/10.1039/d1sc03368aopenalex-snapshot
Visualizing electron delocalization in contorted polycyclic aromatic hydrocarbons
inferred← citeshttps://doi.org/10.1039/d2cp03068copenalex-snapshot
Characterization of resonance structures in aromatic rings of benzene and its heavier-element analogues
inferred← citeshttps://doi.org/10.1039/d3cp01350bopenalex-snapshot
On the antiaromatic–aromatic–antiaromatic transition of the stacked cyclobutadiene dimer
inferred← citeshttps://doi.org/10.1039/d3cp03127fopenalex-snapshot
Electron delocalization in defect-containing graphene and its influence on tetrel bond formation
inferred← citeshttps://doi.org/10.1039/d4dt01633eopenalex-snapshot
Cuboctahedral Pd 13 as a spherical aromatic noble metal core: insights from a ligand-protected [Pd 13 (Tr) 6 ] 2+ cluster
inferred← citeshttps://doi.org/10.1039/d4nr00220bopenalex-snapshot
Ligand-free supermolecules: [Pd 2 @Ge 18 ] 4− and [Pd 2 @Sn 18 ] 4− as multiple-bonded Zintl-ion clusters based on Pd@Ge 9 and Pd@Sn 9 assembled units
inferred← citeshttps://doi.org/10.1039/d6cp00209aopenalex-snapshot
Spherical aromaticity in icosahedral and tetrahedral gold clusters: insights from 8-, 18- and 20-ce Au 13 5+ , W@Au 12 , and Au 20 clusters
inferred← citeshttps://doi.org/10.1039/d6ra01449fopenalex-snapshot
Adsorption performances of boron and oxygen co-doping of carbon materials as sensors for ciprofloxacin: a DFT investigation
inferred← citeshttps://doi.org/10.1063/5.0021928openalex-snapshot
The molecular electronic structure revealed by the magnetically induced Lorentz force density
inferred← citeshttps://doi.org/10.1063/5.0193557openalex-snapshot
Molecular hypergraph neural networks
inferred← citeshttps://doi.org/10.1080/00268976.2017.1363921openalex-snapshot
Is the Pauli exclusion principle the origin of electron localisation?
inferred← citeshttps://doi.org/10.1080/10406638.2023.2200954openalex-snapshot
Molecular Structure, Hydrogen Bonding Interactions and Docking Simulations of Nicotinamide (Monomeric and Trimeric Models) by Using Spectroscopy and Theoretical Approach
inferred← citeshttps://doi.org/10.1088/0031-8949/91/1/013001openalex-snapshot
Aromaticity of rings-in-molecules (RIMs) from electron localization–delocalization matrices (LDMs) *
inferred← citeshttps://doi.org/10.1088/1361-648x/aa720fopenalex-snapshot
Ab initio prediction of the electronic, magnetic and topological properties of Ln 2 O 3 clusters
inferred← citeshttps://doi.org/10.1088/1402-4896/ad9cd1openalex-snapshot
Topological characterization of [n]-triangulenes through degree-based molecular descriptors with the prediction to π-electron energy
inferred← citeshttps://doi.org/10.1093/rpd/ncag043openalex-snapshot
Thoughts on kinetic modeling of thermoluminescence in insulators: electron delocalization in the conduction band: partial fact or mostly fiction
inferred← citeshttps://doi.org/10.1098/rsif.2008.0243.focusopenalex-snapshot
Analysis of polarization in QM/MM modelling of biologically relevant hydrogen bonds
inferred← citeshttps://doi.org/10.12921/cmst.2011.17.01.05-16openalex-snapshot
The π-Electron Delocalization Imposed by Thermal Vibrations of Substituted Benzene Analogues in Mediums of Varying Polarities
inferred← citeshttps://doi.org/10.21203/rs.3.rs-8198925/v1openalex-snapshot
Understanding proton-water wires and their superconductivity through the model of correlated electron pairing in oscillatory resonant quantum states
inferred← citeshttps://doi.org/10.21203/rs.3.rs-9109759/v1openalex-snapshot
A comprehensive model of the structural water involved in proton conduction, water wires, and superconductivity
inferred← citeshttps://doi.org/10.2139/ssrn.5348776openalex-snapshot
Anthracene Appended Schiff Base Ligands: Structural Inside and Application in Colorimetric Sensing of Metal Ions and Anions
inferred← citeshttps://doi.org/10.2139/ssrn.5353451openalex-snapshot
Anthracene Appended Schiff Base Ligands: Structural Inside and Application in Colorimetric Sensing of Metal Ions and Anions
inferred← citeshttps://doi.org/10.2174/138527211797636219openalex-snapshot
Linear Response and Measures of Electron Delocalization in Molecules
inferred← citeshttps://doi.org/10.26434/chemrxiv.12734039openalex-snapshot
A Computational Study of the Relative Aromaticity of Pyrrole, Furan, Thiophene and Selenophene, and Their Diels-Alder Stereoselectivity
inferred← citeshttps://doi.org/10.3390/molecules25020284openalex-snapshot
Revisiting the Rearrangement of Dewar Thiophenes
inferred← citeshttps://doi.org/10.3390/sym2021156openalex-snapshot
A Critical Assessment of the Performance of Magnetic and Electronic Indices of Aromaticity
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Science and Advanced Computing — runs a structured editorial panel for researchers
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