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The First Hohenberg–Kohn Theorem Prevents Atomic Charges from Being Gathered from Vibrational Data
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Outgoing claims: the papers this work cites, builds on, or argues with.
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Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
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Directions for Use of Density Functional Theory: A Short Instruction Manual for Chemists
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Bonded-atom fragments for describing molecular charge densities
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Atomic charges from IR intensity parameters: theory, implementation and application
inferredcites →https://doi.org/10.1016/0022-2860(92)80070-xopenalex-extracted
Ab-initio atomic charges from atomic polar tensors
inferredcites →https://doi.org/10.1016/c2019-0-03595-9openalex-extracted
Comprehensive Computational Chemistry
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Atomic charge and atomic dipole modeling of gas-phase infrared intensities of fundamental bands for out-of-plane CH and CF bending vibrations
inferredcites →https://doi.org/10.1016/j.saa.2022.120891openalex-extracted
Unavoidable failure of point charge descriptions of electronic density changes for out-of-plane distortions
inferredcites →https://doi.org/10.1016/j.saa.2023.122321openalex-extracted
On the quest for a molecular vibration whose absolute intensity is described solely by fluctuations of atomic dipoles: Can we find it?
inferredcites →https://doi.org/10.1021/acs.jcim.1c00165openalex-extracted
Are “GAPT Charges” Really Just Charges?
inferredcites →https://doi.org/10.1021/acs.jpca.8b09141openalex-extracted
Atomic Polarizations, Not Charges, Determine CH Out-of-Plane Bending Intensities of Benzene Molecules
inferredcites →https://doi.org/10.1021/ja00204a001openalex-extracted
A new population analysis based on atomic polar tensors
inferredcites →https://doi.org/10.1021/ja01588a076openalex-extracted
Molecular Vibrations. The Theory of Infrared and Raman Vibrational Spectra.
inferredcites →https://doi.org/10.1021/ja961378topenalex-extracted
Core Electron Energies, Infrared Intensities, and Atomic Charges
inferredcites →https://doi.org/10.1021/jp0482666openalex-extracted
Atomic Charges Are Measurable Quantum Expectation Values: A Rebuttal of Criticisms of QTAIM Charges
inferredcites →https://doi.org/10.1021/jp512884gopenalex-extracted
Electronic Structural Basis for the Atomic Partial Charges of Planar Molecular Systems Derived from Out-of-Plane Dipole Derivatives
inferredcites →https://doi.org/10.1063/1.1681972openalex-extracted
Dipole moment derivatives and infrared intensities. I. Polar tensors
inferredcites →https://doi.org/10.1063/1.2715563openalex-extracted
Critical analysis and extension of the Hirshfeld atoms in molecules
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The polar tensors, effective charges, and infrared intensities of X2CY molecules
inferredcites →https://doi.org/10.1063/1.453294openalex-extracted
Properties of atoms in molecules: Dipole moments and transferability of properties
inferredcites →https://doi.org/10.1063/1.456965openalex-extracted
Determination of atomic point charges and point dipoles from the Cartesian derivatives of the molecular dipole moment and second moments, and from energy second derivatives of planar dimers. I. Theory
inferredcites →https://doi.org/10.1080/00387019108018148openalex-extracted
On the Relation Between Core Electron Binding Energies and Atomic Charge
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