Atomic charges, dipole moments, and Fukui functions using the Hirshfeld partitioning of the electron density

No abstract is available for this paper.

• Publication year

  2002

• Venue

  Journal of Computational Chemistry

• Publication date

  2002-09-01

• Fields of study

  Medicine, Physics, Chemistry, Computer Science

• Identifiers
  DOI 10.1002/jcc.10067PMID 12116389
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• Atomic charges from modified Voronoi polyhedra

  2001cited by this paper
• Systematic study of the parameters determining stockholder charges

  2000cited by this paper
• A Chemist's Guide to Density Functional Theory

  2000cited by this paper
• Information theory, atoms in molecules, and molecular similarity.

  2000cited by this paper
• A chemist's guide to density functional theory. Wolfram Koch and Max C. Holthausen. Wiley–VCH, Weinheim, 2000. x + 294 pages. £70 ISBN 3‐527‐29918‐1

  2000cited by this paper
• On non-negativity of Fukui function indices

  1999cited by this paper
• Reactivity Indices in Density Functional Theory: A New Evaluation of the Condensed Fukui Function by Numerical Integration

  1998cited by this paper
• Density Functional Theory : A Source of Chemical Concepts and a Cost-Effective Methodology for Their Calculation

  1998cited by this paper
• Calculation of ionization energies, electron affinities, electronegativities, and hardnesses using density functional methods

  1997cited by this paper
• Achieving linear scaling in exchange-correlation density functional quadratures

  1996cited by this paper
• Extraction of Stewart Atoms from Electron Densities

  1996cited by this paper
• Density Functional Theory of Electronic Structure

  1996cited by this paper
• Density-Functional Theory Concepts and Techniques for Studying Molecular Charge Distributions and Related Properties

  1996cited by this paper
• Electron correlation effects on Fukui functions

  1996cited by this paper
• On the performance of density functional methods for describing atomic populations, dipole moments and infrared intensities

  1996cited by this paper
• Calculation of molecular electrostatic potentials and Fukui functions using density functional methods

  1996cited by this paper
• Carbanions 2. Intramolecular Interactions in Carbanions Stabilized by Carbonyl, Cyano, Isocyano, and Nitro Groups

  1995cited by this paper
• Density-functional theory of the electronic structure of molecules.

  1995cited by this paper
• DEVELOPMENT OF LOCAL HARDNESS RELATED REACTIVITY INDICES : THEIR APPLICATION IN A STUDY OF THE SE AT MONOSUBSTITUTED BENZENES WITHIN THE HSAB CONTEXT

  1995cited by this paper
• Why Does Thioformamide Have a Larger Rotational Barrier Than Formamide

  1995cited by this paper
• Comparison of atomic charges derived via different procedures

  1993cited by this paper
• A standard grid for density functional calculations

  1993cited by this paper
• Density-functional thermochemistry. III. The role of exact exchange

  1993cited by this paper
• Quadrature schemes for integrals of density functional theory

  1993cited by this paper
• A test of the Hirshfeld definition of atomic charges and moments

  1992cited by this paper
• Electron affinities of the first‐row atoms revisited. Systematic basis sets and wave functions

  1992cited by this paper
• Quantum-chemical study of the Fukui function as a reactivity index: Part 3. Nucleophilic addition to α,β-unsaturated compounds

  1992cited by this paper
• Quantum-chemical study of the Fukui function as a reactivity index

  1991cited by this paper
• Theoretical Models of Chemical Bonding

  1991cited by this paper
• Chemical bonding in hypervalent molecules. The dominance of ionic bonding and negative hyperconjugation over d-orbital participation

  1990cited by this paper
• Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis

  1990cited by this paper
• Atoms in molecules : a quantum theory

  1990cited by this paper
• Density-functional theory of atoms and molecules

  1989cited by this paper
• A new population analysis based on atomic polar tensors

  1989cited by this paper
• Local softness and chemical reactivity in the molecules CO, SCN− and H2CO

  1988cited by this paper
• Intermolecular interactions from a natural bond orbital, donor-acceptor viewpoint

  1988cited by this paper
• A multicenter numerical integration scheme for polyatomic molecules

  1988cited by this paper
• Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density.

  1988cited by this paper
• Quadratic configuration interaction. A general technique for determining electron correlation energies

  1987cited by this paper
• The use of global and local molecular parameters for the analysis of the gas-phase basicity of amines.

  1986cited by this paper
• AB INITIO Molecular Orbital Theory

  1986cited by this paper
• Atomic charges and electron density partitioning

  1985cited by this paper
• Natural population analysis

  1985cited by this paper
• Natural localized molecular orbitals

  1985cited by this paper
• Density functional approach to the frontier-electron theory of chemical reactivity

  1984cited by this paper
• Electron density, Kohn−Sham frontier orbitals, and Fukui functions

  1984cited by this paper
• An approach to computing electrostatic charges for molecules

  1984cited by this paper
• Ab initio and LMO studies of integrated intensities of infrared absorption bands of polyatomic molecules. Part 2.-Chloroacetonitriles

  1979cited by this paper
• Ab initio and LMO studies of integrated intensities of infrared absorption bands of polyatomic molecules. Part 1.—Method, application to cyanoacetylene and comparison with semi-empirical “all-valence” theories

  1979cited by this paper
• Bonded-atom fragments for describing molecular charge densities

  1977cited by this paper
• Chemical reactivity and reaction paths

  1974cited by this paper
• Coherent X‐Ray Scattering for the Hydrogen Atom in the Hydrogen Molecule

  1965cited by this paper
• Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I

  1955cited by this paper
• A Molecular Orbital Theory of Reactivity in Aromatic Hydrocarbons

  1952cited by this paper

• Atomic Charges via Gradient Boosting: Development and Application for Solvation Energies in Organic Solvents

  2026cites this paper
• Insights from DFT calculations for Zn54O54 nano-flake as removing of pesticides and drug delivery vehicle. In silico investigation

  2026cites this paper
• MOF-303 as a multifunctional host: DFT analysis of metal binding and gas storage potential

  2025cites this paper
• Shedding light on the HSAB-guided sulfur-selenium antagonism in mercury coordination and reactivity toward biologically relevant systems: a DFT and MD study.

  2025cites this paper
• SERS and electrochemical dual-detection method based on gold-conjugated magnetic nanoparticles for the detection of Methyl Parathion insecticide: Experimental and theoretical approaches

  2025cites this paper
• Reactivity-based descriptors for donor-acceptor efficiency in organic solar cells

  2025cites this paper
• Insight into the corrosion Inhibition Performance of Triethylenetetramine (TETA) for AZ31 Mg Alloy

  2025cites this paper
• Exploring hybrid phosphate compound C2H6NO+@H2PO4−: crystallography, optics, and bioactivity

  2025cites this paper
• Catalyst Free Chemoselective Carbene Insertion Into COO─H Bond Over ─OH of Salicylic Acid

  2025cites this paper
• Integration of Experimental Techniques and Computational Modeling to Elucidate Charge Stabilization Mechanisms of Ferrocene Encapsulated in β-Cyclodextrin

  2025cites this paper
• A Simple Method for Determining Charge Distributions, Potentials, and Electric Fields Associated with an Electrospray Capillary.

  2025cites this paper
• The dichotomy between chemical concepts and numbers after almost 100 years of quantum chemistry: conceptual density functional theory as a case study

  2025cites this paper
• Mechanistic Insights into NO Releasing by Functionalized Carbon Quantum Dots: A DFT Study

  2025cites this paper
• A new strategy to enhance the phosphate adsorption of La-MOF by introducing modifiers: Adsorption performance, DFT calculation, MD simulation, and practical applications

  2025cites this paper
• Charge-transfer cocrystal engineering of anthracene chalcone compound containing cyano group: DFT-guided modulation of solid-state optical properties

  2025cites this paper
• New insights on poly(cis-1,4-isoprene) rubber degradation through enzymatic kinetics and process improvement

  2025cites this paper
• Gold Nanorod Surface-Enhanced Raman Spectroscopy Substrate for l-DOPA Detection: Experimental and Theoretical Approaches

  2025cites this paper
• Photoinduced selective electrons transfer and secondary orbital splitting in CeO2 bulk.

  2025cites this paper
• Chemically modified silicon carbide nanotubes by indium mono-doping and doping with antimony, tin, and tellurium as sensors for polychlorinated dibenzo dioxins (PCDDs): Outlook from a computational perspective

  2025cites this paper
• Combined Impact of Pesticides on Mono- and Bilayer Lipid Membranes.

  2025cites this paper
• Density functional theory study of the effect of external electric field on the degradation of norfloxacin in water by hydroxyl radicals

  2025cites this paper
• Quantum Chemical Evaluation and QSAR Modeling of N-Nitrosamine Carcinogenicity.

  2025cites this paper
• Analysis of the gas phase acidity of substituted hydroxybenzoic acids using Fukui function

  2025cites this paper
• A Simple Green Method for the Determination of Hydrogen Peroxide and Fe(III)/Fe(II) Species Based on Monitoring the Decolorization Process of Polymethine Dye Using an Optical Immersion Probe

  2024cites this paper
• Exploring the potential of quinacridone-porphyrin-based materials for nitrogen oxides sensing: quantum chemical design, mechanism and future prospects

  2024cites this paper
• Finding the Ajoene Sweet‐Spot: Structure‐Activity Relations that Govern its Blood Stability and Cancer Cytotoxicity

  2024cites this paper
• Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer

  2024cites this paper
• Novel quinoline photoinitiators for dimethacrylate monomer photopolymerization under UV and blue light

  2024cites this paper
• Next-generation of BBQ analogues that selectively target breast cancer

  2024cites this paper
• Atoms in molecules without boundaries: analyses via electrostatic potentials at nuclei

  2024cites this paper
• Differences in anodizing of two copper-containing coordination compounds by different degradation factors: experiments and DFT calculations

  2024cites this paper
• Anticorrosive properties in 1020 steel of an alkaloid-rich extract obtained from the jaborandi biomass (Pilocarpus microphyllus staff ex wardlew) of the pilocarpine industrial production chain

  2024cites this paper
• Reactivity assessment of oligomeric systems associated with crystalline and amorphous cellulose for bioethanol production: a DFT study

  2024cites this paper
• A DFT bottom-up approach on non-fullerene acceptors: what makes highly efficient acceptors

  2024cites this paper
• Regio- and Enantioselective N-Heterocyclic Carbene-Catalyzed Annulation of Aminoindoles Initiated by Friedel–Crafts Alkylation

  2024cites this paper
• Reactivity of amino acids and short peptide sequences: identifying bioactive compounds via DFT calculations

  2024cites this paper
• Propane Oxidative Dehydrogenation on Nanosized Boron Carbide: Effect of Boron Content and Its Oxidation Implicated by DFT Calculations

  2023cites this paper
• Atomic charges in molecules defined by molecular real space partition into atomic subspaces.

  2023cites this paper
• Intra-cluster Charge Migration upon Hydration of Protonated Formic Acid Revealed by Anharmonic Analysis of Cold Ion Vibrational Spectra.

  2023cites this paper
• Exploring the antiviral activity of α-ketoamides compounds through electronic structure calculations: a structure-activity relationship study

  2023cites this paper
• Synthesis, photophysical characterization, and aerobic redox reactivity of electron-rich tellurorhodamine photocatalysts.

  2023cites this paper
• Investigating the Effect of Mono Di Carboxylic Acids as Hydrogen Bond Donor on Solvation of Copper in Choline Chloride-based Deep Eutectic Solvents

  2023cites this paper
• On the Nature of the Partial Covalent Bond between Noble Gas Elements and Noble Metal Atoms

  2023cites this paper
• The use of global and local reactivity descriptors of conceptual DFT to describe toxicity of benzoic acid derivatives

  2023cites this paper
• Molecular simulation of Cu, Ag, and Au-decorated Si-doped graphene quantum dots (Si@QD) nanostructured as sensors for SO2 trapping.

  2023cites this paper
• In silico characterization of nanoparticles.

  2023cites this paper
• Natural cordiaquinones as strategies to inhibit the growth and biofilm formation of methicillin-sensitive and -resistant Staphylococcus spp.

  2023cites this paper
• Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics.

  2023cites this paper
• Interaction between components of polymeric light emitting electrochemical cells: A DFT case study for MDMO-PPV/KCF3SO3/PEO system

  2023cites this paper
• Local Reactivity on Carbon Quantum Dots: The Influence of the Geometries and Chemical Doping for Chemical Sensor Applications

  2023cites this paper
• Fabrication and mechanism of La/Al bimetallic organic frameworks for phosphate removal

  2023cites this paper
• Challenges in surface‐enhanced Raman scattering signal for ethephon detection: Theoretical and experimental approaches

  2023cites this paper
• Can a chemical bond be exclusively covalent or ionic?

  2022cites this paper
• Exploring the feasibility of new eco-friendly heterocyclic compounds for establishing efficient corrosion protection for N80 steel in a simulated oil well acidizing environment: From molecular-level prediction to experimental validation

  2022cites this paper
• Activation and Conversion of molecular nitrogen to the precursor of ammonia on silicon substituted cyclo[18]carbon: A DFT design.

  2022cites this paper
• Atoms do exist in molecules: analysis using electrostatic potentials at nuclei

  2022cites this paper
• Promoting Catalytic Activity of Boron by Phosphor in Propane Oxidative Dehydrogenation

  2022cites this paper
• Computational studies on the reaction pathways of trifluoromethyloxazolones with both α,β and α,β,γ,δ-unsaturated Fischer carbenes

  2022cites this paper
• Antiferromagnetic nodal loop and strain-controllable magnetic phase transition in monolayer MnAl

  2022cites this paper
• Catalysis of Alloys: Classification, Principles, and Design for a Variety of Materials and Reactions.

  2022cites this paper
• Rapid Computational Approach Towards Designing Singlet-Fission Chromophores by Tuning the Diradical Character of Heteroatom-Doped Polycyclic Aromatic Hydrocarbons Using the Atom-Specific Fukui Function.

  2022cites this paper
• Experimental and Theoretical Vibrational Spectroscopic Investigations, DFT quantum chemical analysis, biological activities and molecular docking on 4,4’-Dimethoxy-2,2’-Bipyridine

  2022cites this paper
• Effects of Mechanical Deformation on the Opto-Electronic Responses, Reactivity, and Performance of Conjugated Polymers: A DFT Study

  2022cites this paper
• 2,5-Dibromothiophenes: Halogen Bond Involving Packing Patterns and Their Relevance to Solid-State Polymerization

  2021cites this paper
• Silver nanoparticles effect on drug release of metronidazole in natural rubber latex dressing

  2021cites this paper
• Quantum mechanical modeling unveils the effect of substitutions on the activation barriers of the Diels–Alder reactions of an antiviral compound 7H-benzo[a]phenalene

  2021cites this paper
• The evaluation of anchoring processes and chemical stability of zwitterionic molecules via local reactivity indexes

  2021cites this paper
• Effects of insecticide acephate on membrane mimetic systems: The role played by electrostatic interactions with lipid polar headgroups

  2021cites this paper
• Polyaniline-based gas sensors: DFT study on the effect of side groups

  2021cites this paper
• Estimations of FH···X hydrogen bond energies from IR intensities: Iogansen's rule revisited

  2021cites this paper
• Polythiophene derivatives as chemical sensors: a DFT study on the influence of side groups

  2021cites this paper
• First-principles calculations to investigate the electronic and optical properties of (MoS2)4-n/(MoSSe)n lateral heterostructure

  2021cites this paper
• New Insights to Understand the CoMFA Analysis within the Density Functional Theory Framework

  2021cites this paper
• Proton transfer reaction of the formamide and its derivatives characterized via the Kohn–Sham potential

  2021cites this paper
• Electrostatic potentials at the nuclei of atoms and molecules

  2021cites this paper
• Molecular Electrostatic Potentials: Significance and Applications

  2021cites this paper
• Review: materials and modelling for organic photovoltaic devices

  2021cites this paper
• The peptide secreted at the water to land transition in a model amphibian has antioxidant effects

  2021cites this paper
• Polypyrrole derivatives for detection of toxic gases: A theoretical study

  2021cites this paper
• Electrophilic Modulation of the Superoxide Anion Radical Scavenging Ability of Copper(II) Complexes with 4-Methyl Imidazole.

  2021cites this paper
• Computational Chemistry of Pyrrolidone and Caprolactam Based Materials

  2021cites this paper
• Predicting the rate constants of volatile organic compounds (VOCs) with ozone reaction at different temperatures.

  2021cites this paper
• Effects of structural distortion on the optoelectronic properties and reactivity of fullerenes: a DFT study

  2021cites this paper
• On the Predictive Power of Chemical Concepts.

  2021cites this paper
• Ibuprofen-loaded biocompatible latex membrane for drug release: Characterization and molecular modeling

  2021cites this paper
• Descriptor and Scaling Relations for Ion Mobility in Crystalline Solids

  2021cites this paper
• Sulfonated melanin derivatives: theoretical evaluation of local reactivities and chemical structures

  2021cites this paper
• Adsorption and anti-corrosion characteristics of vanillin Schiff bases on mild steel in 1 M HCl: experimental and theoretical study

  2020cites this paper
• Reactivity of eumelanin building blocks: A DFT study of monomers and dimers.

  2020cites this paper
• Partitioning a Molecule into the Atomic Basins and the Resultant Atomic Charges from QCT Analysis of the Kohn-Sham Potential.

  2020cites this paper
• The Antioxidant Peptide Salamandrin-I: First Bioactive Peptide Identified from Skin Secretion of Salamandra Genus (Salamandra salamandra)

  2020cites this paper
• Quantitative structure activity relationship (QSAR) modelling of the degradability rate constant of volatile organic compounds (VOCs) by OH radicals in atmosphere.

  2020cites this paper
• Polyfuran-based chemical sensors: reactivity analysis via Fukui indexes and reactive molecular dynamics

  2020cites this paper
• Acetylated cashew-gum-based silver nanoparticles for the development of latent fingerprints on porous surfaces

  2020cites this paper
• Metal Centers in Hydrogenases, Bimetallic Oxidases, and Model Complexes Studied by Advanced X-ray Spectroscopy Techniques and Quantum Chemistry

  2020cites this paper
• Mulliken-Dipole Population Analysis

  2020cites this paper
• The Bent Bond / Antiperiplanar Hypothesis: Modulating the Reactivity and the Selectivity in the Glycosylation of Bicyclic Pyranoside Models.

  2020cites this paper
• Can We See the Energy Densities? II. Insights from Linear-Response Time-Dependent Density Functional Theory Calculations

  2020cites this paper
• Photoexcitation Induced Ultrafast Nonthermal Amorphization in Sb2Te3.

  2020cites this paper
• Detection of thiabendazole fungicide/parasiticide by SERS: Quantitative analysis and adsorption mechanism

  2020cites this paper