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Atomic Charges Are Measurable Quantum Expectation Values: A Rebuttal of Criticisms of QTAIM Charges
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Revisiting the integrated infrared intensities and atomic polar tensors of the boron trihalides
inferred← citeshttps://doi.org/10.1016/j.saa.2022.120891openalex-snapshot
Unavoidable failure of point charge descriptions of electronic density changes for out-of-plane distortions
inferred← citeshttps://doi.org/10.1016/j.saa.2023.122321openalex-snapshot
On the quest for a molecular vibration whose absolute intensity is described solely by fluctuations of atomic dipoles: Can we find it?
inferred← citeshttps://doi.org/10.1016/j.ssc.2017.04.019openalex-snapshot
Structural, phononic and electronic properties of Ge-doped γ-graphynes: A first-principles study
inferred← citeshttps://doi.org/10.1016/j.ssc.2020.113928openalex-snapshot
Hittorf's violet phosphorene as a promising candidate for NO2, O3 and SO2 sensor: A first-principles investigation
inferred← citeshttps://doi.org/10.1016/j.tet.2012.12.055openalex-snapshot
2-Alkoxy- and 2-alkylthio-2-alkenals in the reactions of electrophilic and nucleophilic addition. DFT study and NBO analysis
inferred← citeshttps://doi.org/10.1016/j.theochem.2007.12.037openalex-snapshot
Structure–toxicity relationship for aliphatic compounds using quantum topological descriptors
inferred← citeshttps://doi.org/10.1016/j.theochem.2009.10.022openalex-snapshot
The density in density functional theory
inferred← citeshttps://doi.org/10.1016/j.trechm.2025.05.002openalex-snapshot
Computational studies on human cytochrome P450: advancing insights into drug metabolism
inferred← citeshttps://doi.org/10.1016/j.vibspec.2026.103908openalex-snapshot
Out-of-plane symmetry constraints for in-plane bending vibrations
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.est.5c03416openalex-snapshot
Surface Reaction of CO2 with Basaltic Minerals as a Mechanism for Carbon Mineralization
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.0c03531openalex-snapshot
On Close Parallels between the Zintl-Based Superatom Ge9Be and Chalcogen Elements
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.2c02387openalex-snapshot
The Bonding Nature of Fe–CO Complexes in Heme Proteins
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.3c02541openalex-snapshot
Bidirectional Charge Transfer at the Heme Iron in Reversible and Quasi-irreversible Cytochrome P450 Inhibition
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c03085openalex-snapshot
Uranium(III) and Uranium(IV) meta -Terphenylthiolate Complexes
inferred← citeshttps://doi.org/10.1021/acs.inorgchem.4c03384openalex-snapshot
Exploring Interatomic Electron Transfer and Metal–Ligand Binding Mechanism in Trimethylenemethane Iron Tricarbonyl: Insights from Potentials per Electron and Corresponding Force Density Fields
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00165openalex-snapshot
Are “GAPT Charges” Really Just Charges?
inferred← citeshttps://doi.org/10.1021/acs.jcim.3c01906openalex-snapshot
An Unsupervised Machine Learning Approach for the Automatic Construction of Local Chemical Descriptors
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c00976openalex-snapshot
W-RESP: Well-Restrained Electrostatic Potential-Derived Charges. Revisiting the Charge Derivation Model
inferred← citeshttps://doi.org/10.1021/acs.jctc.0c01229openalex-snapshot
Fast and Accurate Machine Learning Strategy for Calculating Partial Atomic Charges in Metal–Organic Frameworks
inferred← citeshttps://doi.org/10.1021/acs.jctc.3c00659openalex-snapshot
Streamlining and Optimizing Strategies of Electrostatic Parameterization
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c00434openalex-snapshot
PACMAN: A Robust Partial Atomic Charge Predicter for Nanoporous Materials Based on Crystal Graph Convolution Networks
inferred← citeshttps://doi.org/10.1021/acs.jctc.4c01448openalex-snapshot
Polarizable Water Model with Ab Initio Neural Network Dynamic Charges and Spontaneous Charge Transfer
inferred← citeshttps://doi.org/10.1021/acs.joc.8b00461openalex-snapshot
Quest for Insight into Ultrashort C–H···π Proximities in Molecular “Iron Maidens”
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c01354openalex-snapshot
Rate-Limiting Steps in the Intramolecular C–H Activation of Ruthenium N-Heterocyclic Carbene Complexes
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c00264openalex-snapshot
Characteristic Substituent Effect Model for the Infrared Intensities of the X2CY (X = H, F, Cl, Br; Y = O, S) Molecules
inferred← citeshttps://doi.org/10.1021/acs.jpca.3c08229openalex-snapshot
A Charge–Charge Flux–Dipole Flux Analysis of Simple Molecular Systems with Halogen Bonds
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c02167openalex-snapshot
Symmetry-Constrained Properties Behave Differently for 2D or 3D Structures under the Same Point Group
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c03492openalex-snapshot
Toward the Chemical Structure of Diborane: Electronic Force Density Fields, Effective Electronegativity, and Internuclear Turning Surface Properties
inferred← citeshttps://doi.org/10.1021/acs.jpca.4c03699openalex-snapshot
Electronic Force Density Fields: Insights into Partial Bonds, Transition States, and Chemical Structure Evolution
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c05958openalex-snapshot
Comment on “Intramolecular Proton-Coupled Hydride Transfers with Relatively Low Activation Barriers”
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c01932openalex-snapshot
Donor–Acceptor Strength from the Real-Space-Partitioning of One Particle Transition Density Matrix
inferred← citeshttps://doi.org/10.1021/acs.jpca.6c03817openalex-snapshot
Accelerating KSpot Charge Evaluation in Nucleic Acids via ABEEM Polarizable Force Field
inferred← citeshttps://doi.org/10.1021/acs.jpca.7b08031openalex-snapshot
Quantum Theory of Atoms in Molecules Charge–Charge Transfer–Dipolar Polarization Classification of Infrared Intensities
inferred← citeshttps://doi.org/10.1021/acs.jpcb.6b04242openalex-snapshot
Molecular Relaxations in Supercooled Liquid and Glassy States of Amorphous Quinidine: Dielectric Spectroscopy and Density Functional Theory Approaches
inferred← citeshttps://doi.org/10.1021/acs.jpcc.8b12089openalex-snapshot
Ab Initio Molecular Dynamics Study of Carbonation and Hydrolysis Reactions on Cleaved Quartz (001) Surface
inferred← citeshttps://doi.org/10.1021/acs.jpclett.1c00286openalex-snapshot
A New Candidate in Polyanionic Compounds for a Potassium-Ion Battery Cathode: KTiOPO4
inferred← citeshttps://doi.org/10.1021/acs.jpclett.6c00890openalex-snapshot
Chemistry-Informed Machine Learning Framework for Predicting Structural Properties in Osmabenzene Complexes
inferred← citeshttps://doi.org/10.1021/acsomega.0c01081openalex-snapshot
A Quantum Theory Atoms in Molecules Study about the Inductive Effect of Substituents in Methane Derivatives
inferred← citeshttps://doi.org/10.1021/acsomega.4c00798openalex-snapshot
Outstanding Properties of the Hydration Shell around β- d -Glucose: A Computational Study
inferred← citeshttps://doi.org/10.1021/acsomega.8b02370openalex-snapshot
Atomic Charges in Highly Ionic Diatomic Molecules
inferred← citeshttps://doi.org/10.1021/cr030082kopenalex-snapshot
The Magnetic Shielding Function of Molecules and Pi-Electron Delocalization
inferred← citeshttps://doi.org/10.1021/ct100125xopenalex-snapshot
Chemically Meaningful Atomic Charges That Reproduce the Electrostatic Potential in Periodic and Nonperiodic Materials
inferred← citeshttps://doi.org/10.1021/ct200866dopenalex-snapshot
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases
inferred← citeshttps://doi.org/10.1021/ct7001607openalex-snapshot
Charge Model 4 and Intramolecular Charge Polarization
inferred← citeshttps://doi.org/10.1021/ct800394qopenalex-snapshot
Electrostatic Potentials from Self-Consistent Hirshfeld Atomic Charges
inferred← citeshttps://doi.org/10.1021/ct900401zopenalex-snapshot
Toward Understanding the Photochemistry of Photoactive Yellow Protein: A CASPT2/CASSCF and Quantum Theory of Atoms in Molecules Combined Study of a Model Chromophore in Vacuo
inferred← citeshttps://doi.org/10.1021/ic302386uopenalex-snapshot
Probing the Nature of the Co(III) Ion in Corrins: Comparison of Reactions of Aquacyanocobyrinic Acid Heptamethyl Ester and Aquacyano-Stable Yellow Cobyrinic Acid Hexamethyl Ester with Neutral N-Donor Ligands
inferred← citeshttps://doi.org/10.1021/ja0663024openalex-snapshot
“Amide Resonance” Correlates with a Breadth of C−N Rotation Barriers
inferred← citeshttps://doi.org/10.1021/jo061255jopenalex-snapshot
The Profound Effect of Fluorine Substitution on the Reactivity and Regioselectivity of Nucleophilic Substitution Reactions of Strained Heterocycles. A Study of Aziridine and Its Derivatives
inferred← citeshttps://doi.org/10.1021/jp044529kopenalex-snapshot
On the Applicability of Resonance Forms in Pyrimidinic Bases. II. QTAIM Interpretation of the Sequence of Protonation Affinities
inferred← citeshttps://doi.org/10.1021/jp053107nopenalex-snapshot
Experimental X-ray Charge Density Studies on the Binary Carbonyls Cr(CO)6, Fe(CO)5, and Ni(CO)4
inferred← citeshttps://doi.org/10.1021/jp060553hopenalex-snapshot
QTAIM Charge−Charge Flux−Dipole Flux Models for the Infrared Fundamental Intensities of the Fluorochloromethanes
inferred← citeshttps://doi.org/10.1021/jp063881qopenalex-snapshot
Si−O Bonded Interactions in Silicate Crystals and Molecules: A Comparison
inferred← citeshttps://doi.org/10.1021/jp0758263openalex-snapshot
Comparison of Direct and Flow Integration Based Charge Density Population Analyses
inferred← citeshttps://doi.org/10.1021/jp102748bopenalex-snapshot
Definition of Molecular Structure: By Choice or by Appeal to Observation?
inferred← citeshttps://doi.org/10.1021/jp1093417openalex-snapshot
Atoms and Bonds in Molecules from Radial Densities
inferred← citeshttps://doi.org/10.1021/jp2001157openalex-snapshot
DFT-B3LYP, NPA-, and QTAIM-Based Study of the Physical Properties of [M(II)(H2O)2(15-crown-5)] (M = Mn, Fe, Co, Ni, Cu, Zn) Complexes
inferred← citeshttps://doi.org/10.1021/jp2041718openalex-snapshot
Topological Partition of the Elastic Constants of Crystals
inferred← citeshttps://doi.org/10.1021/jp204316hopenalex-snapshot
Charge Saturation and Neutral Substitutions in Halomethanes and Their Group 14 Analogues
inferred← citeshttps://doi.org/10.1021/jp205622xopenalex-snapshot
Maximum Probability Domains in Crystals: The Rock-Salt Structure
inferred← citeshttps://doi.org/10.1021/jp309078aopenalex-snapshot
On the Relationship between Mo K-Edge Energies and DFT Computed Partial Charges
inferred← citeshttps://doi.org/10.1021/jp311788topenalex-snapshot
DFT Studies of Trans and Cis Influences in the Homolysis of the Co–C Bond in Models of the Alkylcobalamins
inferred← citeshttps://doi.org/10.1021/jp410407uopenalex-snapshot
Evaluating Charge Transfer in Epicocconone Analogues: Toward a Targeted Design of Fluorophores
inferred← citeshttps://doi.org/10.1021/jp803394fopenalex-snapshot
Anion−Anion Assembly in Crystal of Sodium Nitroprusside
inferred← citeshttps://doi.org/10.1021/jp804865jopenalex-snapshot
A Combined Experimental and Theoretical Charge Density Study of the Chemical Bonding and Magnetism in 3-Amino-propanolato Cu(II) Complexes Containing Weakly Coordinated Anions
inferred← citeshttps://doi.org/10.1021/om4008696openalex-snapshot
CO-Induced Methyl Migration in a Rhodium Thiophosphoryl Pincer Complex and Its Comparison with Phosphine-Based Complexes: The Divergent Effects of S and P Donor Ligands
inferred← citeshttps://doi.org/10.1021/om800578copenalex-snapshot
Quantifying the Donor−Acceptor Properties of Carbon Monoxide and ItsCarbo-mer Using ELF Analysis
inferred← citeshttps://doi.org/10.1038/s41524-022-00796-6openalex-snapshot
High-throughput predictions of metal–organic framework electronic properties: theoretical challenges, graph neural networks, and data exploration
inferred← citeshttps://doi.org/10.1038/srep16307openalex-snapshot
Intriguing Electrostatic Potential of CO: Negative Bond-ends and Positive Bond-cylindrical-surface
inferred← citeshttps://doi.org/10.1039/9781839160400-00225openalex-snapshot
Experimental Methods and Techniques
inferred← citeshttps://doi.org/10.1039/b605086gopenalex-snapshot
Electron sharing indexes at the correlated level. Application to aromaticity calculations
inferred← citeshttps://doi.org/10.1039/b801741gopenalex-snapshot
Advances in electric field and atomic surface derived properties from experimental electron densities
inferred← citeshttps://doi.org/10.1039/b821734copenalex-snapshot
Comparison of the Hirshfeld-I and iterated stockholder atoms in molecules schemes
inferred← citeshttps://doi.org/10.1039/c0ce00859aopenalex-snapshot
The azide anion as a building block in crystal engineering from a charge density point of view
inferred← citeshttps://doi.org/10.1039/c2cp40261kopenalex-snapshot
What is the “best” atomic charge model to describe through-space charge-transfer excitations?
inferred← citeshttps://doi.org/10.1039/c2cp41749aopenalex-snapshot
Structure, energy, vibrational spectrum, and Bader's analysis of π⋯H hydrogen bonds and H −δ ⋯H +δ dihydrogen bonds
inferred← citeshttps://doi.org/10.1039/c3cp51169copenalex-snapshot
A proposal for an extended dual descriptor: a possible solution when Frontier Molecular Orbital Theory fails
inferred← citeshttps://doi.org/10.1039/c3cp55358bopenalex-snapshot
Large polarization but small electron transfer for water around Al 3+ in a highly hydrated crystal
inferred← citeshttps://doi.org/10.1039/c4cp01775gopenalex-snapshot
Significant evidence of C⋯O and C⋯C long-range contacts in several heterodimeric complexes of CO with CH 3 –X, should one refer to them as carbon and dicarbon bonds!
inferred← citeshttps://doi.org/10.1039/c4cp02922dopenalex-snapshot
Atomic charge transfer-counter polarization effects determine infrared CH intensities of hydrocarbons: a quantum theory of atoms in molecules model
inferred← citeshttps://doi.org/10.1039/c4cp03489aopenalex-snapshot
An atom in molecules study of infrared intensity enhancements in fundamental donor stretching bands in hydrogen bond formation
inferred← citeshttps://doi.org/10.1039/c4cp03953jopenalex-snapshot
Ligand(s)-to-metal charge transfer as a factor controlling the equilibrium constants of late first-row transition metal complexes: revealing the Irving–Williams thermodynamical series
inferred← citeshttps://doi.org/10.1039/c4cp05407eopenalex-snapshot
Gluing together metallic and covalent layers to form Ru 2 C under ambient conditions
inferred← citeshttps://doi.org/10.1039/c4pp00207eopenalex-snapshot
The effect of diketopyrrolopyrrole (DPP) group inclusion in p-cyanophenyl end-capped oligothiophene used as a dopant in P3HT:PCBM BHJ solar cells
inferred← citeshttps://doi.org/10.1039/c4ra06781aopenalex-snapshot
A theoretical analysis of atomic charge fluxes in chlorofluoromethanes and relationship with bonding character descriptors
inferred← citeshttps://doi.org/10.1039/c5cp00254kopenalex-snapshot
Unconventional charge distribution in the planar wheel-type M©B 6 H 6 −/0/+ (M = Mn, Fe and Co): central M with negative charges and peripheral boron ring with positive charges
inferred← citeshttps://doi.org/10.1039/c5cp00459dopenalex-snapshot
Hydrogen bonding and π–π interactions in imidazolium-chloride ionic liquid clusters
inferred← citeshttps://doi.org/10.1039/c5sc02076jopenalex-snapshot
A quantitative definition of hypervalency
inferred← citeshttps://doi.org/10.1039/c6cc04161bopenalex-snapshot
Bis(carbodicarbene)phosphenium trication: the case against hypervalency
inferred← citeshttps://doi.org/10.1039/c6ra23368fopenalex-snapshot
Insight into structural and π–magnesium bonding characteristics of the X 2 Mg⋯Y (X = H, F; Y = C 2 H 2 , C 2 H 4 and C 6 H 6 ) complexes
inferred← citeshttps://doi.org/10.1039/c6sc00859copenalex-snapshot
Reply to the ‘Comment on “A quantitative definition of hypervalency”’ by R. D. Harcourt and T. M. Klapötke, Chem. Sci., 2016, 7 , DOI: 10.1039/C5SC04866D
inferred← citeshttps://doi.org/10.1039/c7cp05703bopenalex-snapshot
Atomic charges for conformationally rich molecules obtained through a modified principal component regression
inferred← citeshttps://doi.org/10.1039/c7cp06130gopenalex-snapshot
Topology vs. thermodynamics in chemical reactions: the instability of PH 5
inferred← citeshttps://doi.org/10.1039/c8cp00741aopenalex-snapshot
Red-shifting and blue-shifting OH groups on metal oxide surfaces – towards a unified picture
inferred← citeshttps://doi.org/10.1039/c8cp04774jopenalex-snapshot
CAl 3 X (X = B/Al/Ga/In/Tl) with 16 valence electrons: can planar tetracoordinate carbon be stable?
inferred← citeshttps://doi.org/10.1039/c8cp06786dopenalex-snapshot
A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions
inferred← citeshttps://doi.org/10.1039/c9cp01284bopenalex-snapshot
Noble gas insertion compounds of hydrogenated and lithiated hyperhalogens
inferred← citeshttps://doi.org/10.1039/c9cp06577fopenalex-snapshot
A sixteen-valence-electron carbon-group 13 family with global penta-atomic planar tetracoordinate carbon: an ionic strategy
inferred← citeshttps://doi.org/10.1039/d0cp00300jopenalex-snapshot
Predicting reactive sites with quantum chemical topology: carbonyl additions in multicomponent reactions
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