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Electronic Structural Basis for the Atomic Partial Charges of Planar Molecular Systems Derived from Out-of-Plane Dipole Derivatives
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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/chem.200802107openalex-snapshot
Electron Donation in the Water–Water Hydrogen Bond
inferredcites →https://doi.org/10.1002/cphc.200500039openalex-snapshot
Solute–Solvent Charge Transfer in Aqueous Solution
inferredcites →https://doi.org/10.1002/cphc.201402321openalex-snapshot
A Quantitative View of Charge Transfer in the Hydrogen Bond: The Water Dimer Case
inferredcites →https://doi.org/10.1002/jcc.540050204openalex-snapshot
An approach to computing electrostatic charges for molecules
inferredcites →https://doi.org/10.1002/jcc.540080616openalex-snapshot
Atomic charges derived from electrostatic potentials: A detailed study
inferredcites →https://doi.org/10.1002/jcc.540110311openalex-snapshot
Determining atom‐centered monopoles from molecular electrostatic potentials. The need for high sampling density in formamide conformational analysis
inferredcites →https://doi.org/10.1002/jcc.540110404openalex-snapshot
Atomic charges derived from semiempirical methods
inferredcites →https://doi.org/10.1007/bf00549096openalex-snapshot
Bonded-atom fragments for describing molecular charge densities
inferredcites →https://doi.org/10.1016/0022-2852(75)90296-9openalex-snapshot
An effective atomic charge model for infrared intensities
inferredcites →https://doi.org/10.1016/0022-2852(76)90271-xopenalex-snapshot
Bond charge parameters from integrated infrared intensities
inferredcites →https://doi.org/10.1016/j.molstruc.2013.09.050openalex-snapshot
Delocalized electrons in infrared intensities
inferredcites →https://doi.org/10.1021/ct4005307openalex-snapshot
Raman Spectra of Liquid Water from Ab Initio Molecular Dynamics: Vibrational Signatures of Charge Fluctuations in the Hydrogen Bond Network
inferredcites →https://doi.org/10.1021/ct4011147openalex-snapshot
Cooperative Contributions of the Intermolecular Charge Fluxes and Intramolecular Polarizations in the Far-Infrared Spectral Intensities of Liquid Water
inferredcites →https://doi.org/10.1021/ct600295nopenalex-snapshot
Fitting Molecular Electrostatic Potentials from Quantum Mechanical Calculations
inferredcites →https://doi.org/10.1021/ct7001539openalex-snapshot
Polarization Effects in Aqueous and Nonaqueous Solutions
inferredcites →https://doi.org/10.1021/j100169a030openalex-snapshot
Charge flux and electrostatic forces in planar molecules
inferredcites →https://doi.org/10.1021/ja00204a001openalex-snapshot
A new population analysis based on atomic polar tensors
inferredcites →https://doi.org/10.1021/ja00808a004openalex-snapshot
Common nature of the electron cloud of a system undergoing change in nuclear configuration
inferredcites →https://doi.org/10.1021/ja00808a005openalex-snapshot
Electron-cloud following and preceding and the shapes of molecules
inferredcites →https://doi.org/10.1021/jp058209sopenalex-snapshot
Natural Energy Decomposition Analysis: Extension to Density Functional Methods and Analysis of Cooperative Effects in Water Clusters
inferredcites →https://doi.org/10.1021/jp106952qopenalex-snapshot
Intra- and Intermolecular Charge Fluxes Induced by the OH Stretching Mode of Water and Their Effects on the Infrared Intensities and Intermolecular Vibrational Coupling
inferredcites →https://doi.org/10.1021/jp201695bopenalex-snapshot
Intermolecular Electron Density Modulations in Water and Their Effects on the Far-Infrared Spectral Profiles at 6 THz
inferredcites →https://doi.org/10.1021/jp4013015openalex-snapshot
Extended Nature of the Molecular Dipole of Hydrogen-Bonded Water
inferredcites →https://doi.org/10.1021/jz200697copenalex-snapshot
Charge Transfer and Polarization in Solvated Proteins from Ab Initio Molecular Dynamics
inferredcites →https://doi.org/10.1021/jz2014852openalex-snapshot
Charge Transfer between Water Molecules As the Possible Origin of the Observed Charging at the Surface of Pure Water
inferredcites →https://doi.org/10.1021/jz201540ropenalex-snapshot
Mechanism of the Secondary Structure Dependence of the Infrared Intensity of the Amide II Mode of Peptide Chains
inferredcites →https://doi.org/10.1021/jz501238vopenalex-snapshot
Role of Charge Transfer in Water Diffusivity in Aqueous Ionic Solutions
inferredcites →https://doi.org/10.1063/1.1740588openalex-snapshot
Electronic Population Analysis on LCAO–MO Molecular Wave Functions. I
inferredcites →https://doi.org/10.1063/1.3283900openalex-snapshot
Polarization and charge transfer in the hydration of chloride ions
inferredcites →https://doi.org/10.1063/1.3456183openalex-snapshot
Intermolecular charge flux as the origin of infrared intensity enhancement upon halogen-bond formation of the peptide group
inferredcites →https://doi.org/10.1063/1.3589419openalex-snapshot
The effects of charge transfer on the properties of liquid water
inferredcites →https://doi.org/10.1063/1.3691601openalex-snapshot
Two-dimensional-Raman-terahertz spectroscopy of water: Theory
inferredcites →https://doi.org/10.1063/1.456965openalex-snapshot
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/10.1063/1.4802009openalex-snapshot
Charge mobility in molecules: Charge fluxes from second derivatives of the molecular dipole
inferredcites →https://doi.org/10.1063/1.4818416openalex-snapshot
Infrared intensities and charge mobility in hydrogen bonded complexes
inferredcites →https://doi.org/10.1063/1.4874256openalex-snapshot
Charge transfer effects of ions at the liquid water/vapor interface
inferredcites →https://doi.org/10.1073/pnas.0914885107openalex-snapshot
Dissecting the THz spectrum of liquid water from first principles via correlations in time and space
inferredcites →https://doi.org/10.1103/physrevb.77.245114openalex-snapshot
Role of dipolar correlations in the infrared spectra of water and ice
inferredcites →https://doi.org/10.1103/physrevlett.95.187401openalex-snapshot
Intermolecular Dynamical Charge Fluctuations in Water: A Signature of the H-Bond Network
What points at this work
Incoming claims: where this work appears in other papers’ reference lists and arguments.
inferred← citeshttps://doi.org/10.2139/ssrn.4865081openalex-extracted
The First Hohenberg–Kohn Theorem Prevents Atomic Charges from Being Gathered from Vibrational Data
inferred← citeshttps://doi.org/10.1021/acs.jctc.5b00666openalex-snapshot
Quantum Derivative Fitting and Biomolecular Force Fields: Functional Form, Coupling Terms, Charge Flux, Nonbond Anharmonicity, and Individual Dihedral Potentials
inferred← citeshttps://doi.org/10.1039/d6ya00141fopenalex-snapshot
Comment on “Mechanistic insights into Li 2 O 2 –solvent reactions: water-induced parasitic chemistry in Li–air batteries” by L. H. Baumer, C. M. Sinisyna and A. E. Torres, Energy Adv., 2026, 5, 587
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