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Electron Delocalization and the Fermi Hole
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
inferredcites →https://doi.org/10.1002/jcc.540030306openalex-snapshot
Calculation of the average properties of atoms in molecules. II
inferredcites →https://doi.org/10.1016/0166-1280(88)87028-3openalex-snapshot
Resonance delocalization in the anion is not the major factor responsible for the higher acidity of carboxylic acids relative to alcohols
inferredcites →https://doi.org/10.1016/b978-0-08-012542-8.50029-3openalex-snapshot
GENERAL APPLICATIONS
inferredcites →https://doi.org/10.1021/j100131a021openalex-snapshot
Sharing of electrons in molecules
inferredcites →https://doi.org/10.1021/j100345a020openalex-snapshot
Properties of atoms in molecules: electrophilic aromatic substitution
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Covalent bond orders in the topological theory of atoms in molecules
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Ab initio study of .sigma.- and .pi.-effects in benzenes fused to four-membered rings: rehybridization, delocalization, and antiaromaticity
inferredcites →https://doi.org/10.1021/ja00144a013openalex-snapshot
Role of .pi.-Electron Delocalization in the Enhanced Acidity of Carboxylic Acids and Enols Relative to Alcohols
inferredcites →https://doi.org/10.1021/ja00230a009openalex-snapshot
A physical basis for the VSEPR model of molecular geometry
inferredcites →https://doi.org/10.1021/ja00232a011openalex-snapshot
The role of resonance and inductive effects in the acidity of carboxylic acids
inferredcites →https://doi.org/10.1021/ja00318a009openalex-snapshot
Bonded and nonbonded charge concentrations and their relation to molecular geometry and reactivity
inferredcites →https://doi.org/10.1021/ja00859a001openalex-snapshot
Spatial localization of the electronic pair and number distributions in molecules
inferredcites →https://doi.org/10.1021/jo00243a042openalex-snapshot
Why are carboxylic acids and phenols stronger acids than alcohols?
inferredcites →https://doi.org/10.1039/c39900000333openalex-snapshot
Acidity of carboxylic acids: due to delocalization or induction?
inferredcites →https://doi.org/10.1063/1.1729860openalex-snapshot
Contact Electron-Spin Coupling of Nuclear Magnetic Moments
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Molecular Orbital Approximation to Electron Coupled Interaction between Nuclear Spins
inferredcites →https://doi.org/10.1063/1.458517openalex-snapshot
A simple measure of electron localization in atomic and molecular systems
inferredcites →https://doi.org/10.1093/oso/9780198551683.001.0001openalex-snapshot
Atoms in Molecules
inferredcites →https://doi.org/10.1103/revmodphys.32.335openalex-snapshot
Some Recent Advances in Density Matrix Theory
inferredcites →https://doi.org/10.1351/pac199365010035openalex-snapshot
The delocalization of π electronic systems as a destabilizing constraint imposed by the σ frame. Allyl, benzene, cyclobutadiene and related heteroannulenes
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The degeneracy of the Hessian eigenvalues of the π-electron density: A new manifestation of aromaticity
inferred← citeshttps://doi.org/10.1016/j.cplett.2014.04.004openalex-snapshot
The N⋯I halogen bond in substituted pyridines as viewed by the source function and delocalization indices
inferred← citeshttps://doi.org/10.1016/j.cplett.2017.03.021openalex-snapshot
Evolution of electron density towards the conical intersection of a nucleic acid purine
inferred← citeshttps://doi.org/10.1016/j.ejps.2014.02.006openalex-snapshot
Immunosuppressive agent leflunomide: A SWNTs-immobilized dihydroortate dehydrogenase inhibitory effect and computational study of its adsorption properties on zigzag single walled (6,0) carbon and boron nitride nanotubes as controlled drug delivery devices
inferred← citeshttps://doi.org/10.1016/j.electacta.2015.07.014openalex-snapshot
Highly Selective Detection of Titanium (III) in Industrial Waste Water Samples Using Meso-octamethylcalix[4]pyrrole-Doped PVC Membrane Ion-Selective Electrode
inferred← citeshttps://doi.org/10.1016/j.ensm.2024.103821openalex-snapshot
NaLiFe(C2O4)2: A polyanionic Li/Na-ion battery cathode exhibiting cationic and anionic redox
inferred← citeshttps://doi.org/10.1016/j.ijleo.2021.166475openalex-snapshot
Electronic transport behavior of 1-(Phenyldiazenyl)naphthalen-2-ol and its derivatives as optical molecular switches: A first-principles approach
inferred← citeshttps://doi.org/10.1016/j.jenvman.2025.127761openalex-snapshot
An attempt to unravel the differentiable relationship between the activity and reactivity of selected cationic and anionic dye molecules towards their catalytic degradation: An experimental and theoretical study
inferred← citeshttps://doi.org/10.1016/j.mencom.2023.04.024openalex-snapshot
How electron delocalization influences the electron-withdrawing properties of isomeric benzobischalcogenadiazoles
inferred← citeshttps://doi.org/10.1016/j.molliq.2015.11.038openalex-snapshot
Solvent effects on the structural, electronic properties and intramolecular N–H O hydrogen bond strength of 5-aminomethylene-pyrimidine-2,4,6 trion with DFT calculations
inferred← citeshttps://doi.org/10.1016/j.molliq.2017.02.010openalex-snapshot
Evaluation of solvent and ion effects upon leflunomide adsorption characteristics on (6,0) zigzag single-walled carbon nanotube and immobilized dihydroorotate dehydrogenase activity: A computational DFT and experimental study
inferred← citeshttps://doi.org/10.1016/j.molstruc.2003.08.005openalex-snapshot
Twisted amides: X-ray crystallographic and theoretical study of two acylated glycolurils with aromatic substituents
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.127440openalex-snapshot
Conformations, molecular structure, and N–H⋯O hydrogen bond strength in 4-Alkylamino-3-penten-2-ones
inferred← citeshttps://doi.org/10.1016/j.molstruc.2019.127480openalex-snapshot
Pharmacophoric sites of anticancer metal complexes located using quantum topological atomic descriptors
inferred← citeshttps://doi.org/10.1016/j.molstruc.2024.140667openalex-snapshot
Unraveling the noncovalent interactions in a organic crystal using Quantum theory of atoms in molecules
inferred← citeshttps://doi.org/10.1016/j.physb.2025.417596openalex-snapshot
Effect of Cr addition on the bond characteristics of Fe2B: Insights from electron spectrometry and DFT simulations
inferred← citeshttps://doi.org/10.1016/j.poly.2020.114889openalex-snapshot
A novel quinoxalinedione-bicapped tri-ruthenium carbonyl cluster [Ru3(μ-H)2(CO)6(μ3-HDCQX)2]: synthesis, characterization, anticancer activity and theoretical investigation of Ru–Ru and Ru–Ligand bonding interactions
inferred← citeshttps://doi.org/10.1016/j.poly.2024.117066openalex-snapshot
Thermolysis of Ru3(CO)10(µ-dppp): A new Ru4- cluster derived from 1,3-bis(diphenylphosphino)propane
inferred← citeshttps://doi.org/10.1016/j.psep.2026.109043openalex-snapshot
Phase equilibrium experiment and mechanism analysis of methanol-methyl acetate separation using deep eutectic solvents
inferred← citeshttps://doi.org/10.1016/j.snb.2015.02.004openalex-snapshot
The hybrid of Pd and SWCNT (Pd loaded on SWCNT) as an efficient sensor for the formaldehyde molecule detection: A DFT study
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.01.015openalex-snapshot
Electron delocalization and aromaticity measures within the Hückel molecular orbital method
inferred← citeshttps://doi.org/10.1016/s0009-2614(98)01255-xopenalex-snapshot
Covalent bond orders and atomic valences from correlated wavefunctions
inferred← citeshttps://doi.org/10.1016/s0009-2614(99)00566-7openalex-snapshot
Localizing the exchange hole
inferred← citeshttps://doi.org/10.1016/s0022-3697(01)00100-7openalex-snapshot
Charge density distribution and bond characterization of metal dialkyldithiocarbamate complexes (M=Co, Ni)
inferred← citeshttps://doi.org/10.1016/s0166-1280(01)00404-3openalex-snapshot
On the nature of bonding in N5+ ion
inferred← citeshttps://doi.org/10.1016/s0166-1280(97)00283-2openalex-snapshot
Interaction of two charge centres through bipyridines: is the “chemical” mechanism possible in a favourable electron transfer?
inferred← citeshttps://doi.org/10.1016/s0166-1280(99)00448-0openalex-snapshot
Correlation of bond orders and softnesses
inferred← citeshttps://doi.org/10.1021/acs.cgd.0c00823openalex-snapshot
Utilizing Co-Crystallization as a Tool to Unravel the Structural Diversity and Electronic Features of I···S Halogen Bonded Interactions in Stoichiomorphic Co-Crystals
inferred← citeshttps://doi.org/10.1021/acs.chemrev.4c00297openalex-snapshot
The Analysis of Electron Densities: From Basics to Emergent Applications
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.5b02543openalex-snapshot
Scrutinizing the Noninnocence of Quinone Ligands in Ruthenium Complexes: Insights from Structural, Electronic, Energy, and Effective Oxidation State Analyses
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.7b01580openalex-snapshot
Synthesis of Cyclic and Cage Borosilicates Based on Boronic Acids and Acetoxysilylalkoxides. Experimental and Computational Studies of the Stability Difference of Six- and Eight-Membered Rings
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.7b01833openalex-snapshot
Quantum Chemical Insight into La2C96: Metal Carbide Fullerene La2C2@C94 versus Dimetallofullerene La2@C96
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.8b03226openalex-snapshot
Experimental X-ray Electron Density Study of Atomic Charges, Oxidation States, and Inverted Ligand Field in Cu(CF3)4–
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00890openalex-snapshot
A Dynamical Density Field That Shows the Localizability of Electrons: The Exchange-Correlation Ehrenfest Force
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01745openalex-snapshot
Going beyond the Computational Tool: Fermi Potential from DFT as an Electron (De)Localization Descriptor for Correlated Wave Functions
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00203openalex-snapshot
Balancing Exchange Mixing in Density-Functional Approximations for Iron Porphyrin
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00993openalex-snapshot
Quantifying Electron Delocalization in Electrides
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00298openalex-snapshot
Exchange–Correlation Effects for Noncovalent Interactions in Density Functional Theory
inferred← citeshttps://doi.org/10.1021/acs.jctc.6b00343openalex-snapshot
Electron Delocalization Range in Atoms and on Molecular Surfaces
inferred← citeshttps://doi.org/10.1021/acs.jctc.9b00550openalex-snapshot
Dispersion XDM with Hybrid Functionals: Delocalization Error and Halogen Bonding in Molecular Crystals
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c00665openalex-snapshot
Revealing the Real Size of a Porphyrin Molecule with Quantum Confinement Probing via Temperature-Dependent Photoluminescence Spectroscopy
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c04171openalex-snapshot
Feynman Force Analysis of Chemical Processes in Terms of Topological Atomic Contributions
inferred← citeshttps://doi.org/10.1021/acs.jpca.2c07693openalex-snapshot
Linking the Interatomic Exchange-Correlation Energy to ExperimentalJ-Coupling Constants
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c01518openalex-snapshot
Roles of Amides on the Formation of Atmospheric HONO and the Nucleation of Nitric Acid Hydrates
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b00616openalex-snapshot
Stability of Hydrated Methylamine: Structural Characteristics and H 2 N···H–O Hydrogen Bonds
inferred← citeshttps://doi.org/10.1021/acs.jpca.5b01756openalex-snapshot
Structure and Energetics of Complexes of B12N12with Hydrogen Halides—SAPT(DFT) and MP2 Study
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b05248openalex-snapshot
Interaction of Boron–Nitrogen Doped Benzene Isomers with Water
inferred← citeshttps://doi.org/10.1021/acs.jpca.6b06588openalex-snapshot
Electron Density Analysis of the “O–O” Charge-Shift Bonding in Rubrene Endoperoxide
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6c03372openalex-snapshot
Hydrogen-Bond Scalar Couplings as Covalency-Sensitive NMR Fingerprints of Amorphous Ice
inferred← citeshttps://doi.org/10.1021/acs.langmuir.5c03448openalex-snapshot
Influence of Water on the Adsorption Sites of Cycline Antibiotics onto Hydroxyapatite Surfaces
inferred← citeshttps://doi.org/10.1021/acs.organomet.6b00248openalex-snapshot
Evidence of a Donor–Acceptor (Ir–H)→SiR3Interaction in a Trapped Ir(III) Silane Catalytic Intermediate
inferred← citeshttps://doi.org/10.1021/ar990008hopenalex-snapshot
The Interaction of Carbonyl Groups with Substituents
inferred← citeshttps://doi.org/10.1021/cr030081sopenalex-snapshot
Sigma- and Pi-Electron Delocalization: Focus on Substituent Effects
inferred← citeshttps://doi.org/10.1021/cr030085xopenalex-snapshot
Theoretical Evaluation of Electron Delocalization in Aromatic Molecules by Means of Atoms in Molecules (AIM) and Electron Localization Function (ELF) Topological Approaches
inferred← citeshttps://doi.org/10.1021/cr030086popenalex-snapshot
Description of Electron Delocalization via the Analysis of Molecular Fields
inferred← citeshttps://doi.org/10.1021/ct500899hopenalex-snapshot
Halogen Bonding from Dispersion-Corrected Density-Functional Theory: The Role of Delocalization Error
inferred← citeshttps://doi.org/10.1021/jo100399gopenalex-snapshot
H-Bonding-Assisted Substituent Effect
inferred← citeshttps://doi.org/10.1021/jp001130xopenalex-snapshot
Theoretical and Experimental Characterization of Cr−L Multiple Bonds (L = O, N, and C)
inferred← citeshttps://doi.org/10.1021/jp004092qopenalex-snapshot
Looking at Chemical Bonding from Coulomb and Exchange Correlations in NAOs
inferred← citeshttps://doi.org/10.1021/jp0044577openalex-snapshot
Topological Analysis of Chemical Bonding in Cyclophosphazenes
inferred← citeshttps://doi.org/10.1021/jp011487gopenalex-snapshot
New Insight into the Nature of Electron Delocalization: the Driving Forces for Distorting the Geometry of Stilbene-Like Species
inferred← citeshttps://doi.org/10.1021/jp012256copenalex-snapshot
On the Nature of C−Li Bonding in Lithiated Hydrocarbons and Lithiocarbons
inferred← citeshttps://doi.org/10.1021/jp020514fopenalex-snapshot
Proton Spin−Spin Coupling and Electron Delocalization
inferred← citeshttps://doi.org/10.1021/jp034451sopenalex-snapshot
Applicability of Resonance Forms in Pyrimidinic Bases. An AIM Study
inferred← citeshttps://doi.org/10.1021/jp034952dopenalex-snapshot
Bonding in Polycyclic Aromatic Hydrocarbons in Terms of the Electron Density and of Electron Delocalization
inferred← citeshttps://doi.org/10.1021/jp052673fopenalex-snapshot
Quantum Theory of Atoms in Molecules Analysis on the Conformational Preferences of Vinyl Alcohol and Related Ethers
inferred← citeshttps://doi.org/10.1021/jp061498fopenalex-snapshot
Spatial Shape of Electron Delocalization: Structure of the Laplacian of the Negative Exchange−Correlation Density
inferred← citeshttps://doi.org/10.1021/jp062917bopenalex-snapshot
Clar's Sextet Rule Is a Consequence of the σ-Electron Framework
inferred← citeshttps://doi.org/10.1021/jp0631329openalex-snapshot
Analysis of Electron Delocalization in Aromatic Systems: Individual Molecular Orbital Contributions to Para-Delocalization Indexes (PDI)
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