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Properties of atoms in molecules: Dipole moments and transferability of properties
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What this work says
Outgoing claims: the papers this work cites, builds on, or argues with.
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Phase Transitions in Van Der Waal's Lattices
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The electrical nature of CH bonds and its relationship to infrared intensities
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Group equivalents for converting ab initio energies to enthalpies of formation
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Dipole Moments in Organic Chemistry
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Experimental atomic charges from infrared intensities. Comparison with “ab initio” values
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A simple formula for the zero-point energies of hydrocarbons
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An effective atomic charge model for infrared intensities
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Atomic polar tensors and the effective charge-charge flux model of infrared intensities
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Charge and charge flux in vibrating tetrahedral molecules
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Role of vibrational intensities in the determination of molecular structure and charge distribution
inferredcites →https://doi.org/10.1016/0166-1280(86)87027-0openalex-snapshot
Molecular point charges as derived from infrared intensities and from ab initio calculations
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Quantum Theory of Atoms in Molecules–Dalton Revisited
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Prediction of Heat and Free Energies of Organic Compounds
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Charge redistribution in the molecular vibrations of acetylene, ethylene, ethane, methane, silane and the ammonium ion. Signs of the M-H bond moments
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Vibrational intensities of cyclopropene. A molecular force field and dipole moment derivatives
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Azines: vibrational force field and intensities for pyridine
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Theoretical analysis of hydrocarbon properties. 2. Additivity of group properties and the origin of strain energy
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Correspondence between simple orbital concepts and molecular electron distributions
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Infrared intensities: cyclohexane. A molecular force field and dipole moment derivatives
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Electronic states of organic molecules. 6. Dipole and quadrupole moments: the sign of the dipole moment for cyclopropene and the microwave spectrum of 3,3-dimethylcyclopropene
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Partitioning and characterization of molecular charge distributions
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Virial partitioning of charge distributions and properties of diatomic hydrides
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Common nature of the electron cloud of a system undergoing change in nuclear configuration
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Molecular orbital theory of the electronic structure of organic compounds. XXVI. Geometries, energies and polarities of C4 hydrocarbons
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Structures of Ethylene Oxide and Cyclopropane
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Measurements of heats of combustion by flame calorimetry. Part 8.—Methane, ethane, propane, n-butane and 2-methylpropane
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The dipole moment of the C—H bond
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Relaxation of the Molecular Charge Distribution and the Vibrational Force Constant
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Crystal Structures of the Three Modifications of Nitrogen 14 and Nitrogen 15 at High Pressure
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α-γ Transition in Solid Nitrogen and Carbon Monoxide at High Pressure
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Virial Field Relationship for Molecular Charge Distributions and the Spatial Partitioning of Molecular Properties
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Microwave Spectrum and Dipole Moment of Cyclobutene
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Microwave Spectrum, Structure, and Dipole Moment of Cyclopropene
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Microwave Spectrum, Structure, and Dipole Moment of Propane
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Molecular Charge Distributions and Chemical Binding
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Towards the development of the quantum mechanics of a subspace
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Quantum topology of molecular charge distributions. III. The mechanics of an atom in a molecule
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Interpretation of infrared intensities of ethylene by parametric methods
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The characterization of atomic interactions
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Intramolecular electrical and dynamical interactions in formaldehyde: A discussion based on infrared intensity data
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Some remarks on the C–H bond dipole moment
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inferredcites →https://doi.org/10.1073/pnas.78.11.6561openalex-snapshot
Effect of basis set on electron populations calculated by using Bader's criterion for partitioning electron density between atoms
inferredcites →https://doi.org/10.1080/14786444908561208openalex-snapshot
I. The properties of certain strained hydrocarbons
inferredcites →https://doi.org/10.1088/0031-8949/32/4/024openalex-snapshot
A Spin Dependent Version of the Langreth-Mehl Exchange-Correlation Functional
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inferredcites →https://doi.org/10.1103/physrev.160.694openalex-snapshot
Molecular Packing, Defects, and Transformations in Solid Oxygen
inferredcites →https://doi.org/10.1103/physrevb.28.1809openalex-snapshot
Beyond the local-density approximation in calculations of ground-state electronic properties
inferredcites →https://doi.org/10.1103/physrevlett.23.1154openalex-snapshot
Crystal Structure of Gamma Nitrogen
inferredcites →https://doi.org/10.1107/s0108768183002219openalex-snapshot
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Relaxations of molecular charge distributions and the vibrational force constants in diatomic hydrides
inferredcites →https://doi.org/10.1139/v74-328openalex-snapshot
Virial Partitioning of Charge Distributions and Properties of Diatomic Hydrides; NaH ↔ HCl
inferredcites →https://doi.org/10.1139/v77-422openalex-snapshot
Definition of bond paths and bond directions in terms of the molecular charge distribution
inferredcites →https://doi.org/10.1139/v85-340openalex-snapshot
Vibrational intensities in molecules with strained bonds: cyclopropane
inferredcites →https://doi.org/10.1139/v86-174openalex-snapshot
Properties of atoms and bonds in carbocations
inferredcites →https://doi.org/10.1139/v86-246openalex-snapshot
Atomic properties and the reactivity of carbenes
inferredcites →https://doi.org/10.6028/jres.037.031openalex-snapshot
Heats of formation and combustion of the normal alkylcyclopentanes and cyclohexanes and the increment per CH2 group for several homologous series of hydrocarbons
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Atomic charges in fluoroethylenes from molecular-orbital calculations and from infrared intensities
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Theoretical study of the vibrational spectra of 2-chloropyridine metal complexes. I. Calculation and analysis of the IR spectrum of 2-chloropyridine
inferred← citeshttps://doi.org/10.1016/s0090-1911(96)80015-1openalex-snapshot
Chapter 10 Ab initio calculations of raman intensities
inferred← citeshttps://doi.org/10.1016/s0166-1280(01)00631-5openalex-snapshot
An AIM study on the effects of position isomery in long-chain alkanols
inferred← citeshttps://doi.org/10.1016/s0166-1280(02)00008-8openalex-snapshot
Approximate transferability in alkanols
inferred← citeshttps://doi.org/10.1016/s0166-1280(98)00236-xopenalex-snapshot
Theoretical studies on the bonding characteristics and charge topology of a ketene–pyridine ylide
inferred← citeshttps://doi.org/10.1016/s0301-0104(02)00993-xopenalex-snapshot
AIM study on the influence of fluorine atoms on the alkyl chain
inferred← citeshttps://doi.org/10.1016/s0927-796x(01)00037-7openalex-snapshot
Recent advances in Schottky barrier concepts
inferred← citeshttps://doi.org/10.1016/s1873-9776(96)80005-8openalex-snapshot
Similarity of atoms in molecules
inferred← citeshttps://doi.org/10.1021/acs.cgd.5b01253openalex-snapshot
Electron Density Distribution of Urea in Co-crystals with Rigid and Flexible Dicarboxylic Acids
inferred← citeshttps://doi.org/10.1021/acs.cgd.8b01223openalex-snapshot
Polarization, Inner and Outer Field, and Surface Charge Compensation of a Molecular Crystal
inferred← citeshttps://doi.org/10.1021/acs.jcim.1c00165openalex-snapshot
Are “GAPT Charges” Really Just Charges?
inferred← citeshttps://doi.org/10.1021/acs.jctc.8b00132openalex-snapshot
Electrostatic Polarization Energies of Charge Carriers in Organic Molecular Crystals: A Comparative Study with Explicit State-Specific Atomic Polarizability Based AMOEBA Force Field and Implicit Solvent Method
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c09293openalex-snapshot
Crystal Field Effects on Atomic and Functional-Group Distributed Polarizabilities of Molecular Materials
inferred← citeshttps://doi.org/10.1021/acs.jpca.0c11619openalex-snapshot
Graphical Transition Moment Decomposition and Conceptual Density Functional Theory Approaches to Study the Fundamental and Lower-Level Overtone Absorption Intensities of Some OH Stretching Vibrations
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c01314openalex-snapshot
AC/DC Analysis: Broad and Comprehensive Approach to Analyze Infrared Intensities at the Atomic Level
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c02475openalex-snapshot
Accurate Atom–Dipole Interaction Model for Prediction of Electro-optical Properties: From van der Waals Aggregates to Covalently Bonded Clusters
inferred← citeshttps://doi.org/10.1021/acs.jpca.1c09250openalex-snapshot
Classical Electrostatics Remains the Driving Force for Interanion Hydrogen and Halogen Bonding
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.5b00069openalex-snapshot
Distributed Atomic Polarizabilities of Amino Acids and their Hydrogen-Bonded Aggregates
inferred← citeshttps://doi.org/10.1021/acs.jpca.5c03435openalex-snapshot
Benchmarking Isotropic and Anisotropic Polarization Force Fields against ALMO/DFT for Charge Carrier Stabilization in Organic Semiconductors
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.6b07690openalex-snapshot
QTAIM-Based Characteristic Group Infrared Intensities of Amino Acids and Their Transference to Peptides
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.jpclett.1c03476openalex-snapshot
Linear Combination of Atomic Dipoles to Calculate the Bond and Molecular Dipole Moments of Molecules and Molecular Liquids
inferred← citeshttps://doi.org/10.1021/acs.jpclett.5c04003openalex-snapshot
Reverse Engineering Atomic Densities for Charge Model 5 (CM5) to Compute Atomic Properties Beyond Charges
inferred← citeshttps://doi.org/10.1021/acsami.3c01536openalex-snapshot
Electronic Properties of Functionalized Diamanes for Field-Emission Displays
inferred← citeshttps://doi.org/10.1021/acsomega.9b00648openalex-snapshot
Charge Distributions of Nitro Groups Within Organic Explosive Crystals: Effects on Sensitivity and Modeling
inferred← citeshttps://doi.org/10.1021/cg500518aopenalex-snapshot
Single N–C Bond Becomes Shorter than a Formally Double N═C Bond in a Thiazete-1,1-dioxide Crystal: An Experimental and Theoretical Study of Strong Crystal Field Effects
inferred← citeshttps://doi.org/10.1021/ci400448nopenalex-snapshot
Rapid Calculation of Accurate Atomic Charges for Proteins via the Electronegativity Equalization Method
inferred← citeshttps://doi.org/10.1021/cm960433uopenalex-snapshot
Electronic Structure Analysis of the Nonlinear Optical Materials 4-NitropyridineN-Oxide (NPO) and 3-Methyl-4-nitropyridineN-Oxide (POM)
inferred← citeshttps://doi.org/10.1021/ic301512copenalex-snapshot
Quantum Chemical Topology Study of the Water-Platinum(II) Interaction
inferred← citeshttps://doi.org/10.1021/ja010316mopenalex-snapshot
The Unexpected and Large Enhancement of the Dipole Moment in the 3,4-Bis(dimethylamino)-3-cyclobutene-1,2-dione (DMACB) Molecule upon Crystallization: A New Role of the Intermolecular CH···O Interactions
inferred← citeshttps://doi.org/10.1021/ja952871sopenalex-snapshot
Directionality of Hydrogen Bonds to Sulfur and Oxygen
inferred← citeshttps://doi.org/10.1021/jo7023224openalex-snapshot
Dramatic Effects of Halogen Substitution and Solvent on the Rates and Mechanisms of Nucleophilic Substitution Reactions of Aziridines
inferred← citeshttps://doi.org/10.1021/jp002017+openalex-snapshot
Group Definition in Molecular Solution Theories by Quantum Mechanical Methods: Application to 1-Alkanol +n-Alkane Mixtures
inferred← citeshttps://doi.org/10.1021/jp0379796openalex-snapshot
Ab InitioQuality Electrostatic Atomic and Molecular Properties Including Intermolecular Energies from a Transferable Theoretical Pseudoatom Databank
inferred← citeshttps://doi.org/10.1021/jp045357uopenalex-snapshot
An Atomic Charge−Charge Flux−Dipole Flux Atom-in-Molecule Decomposition for Molecular Dipole-Moment Derivatives and Infrared Fundamental Intensities
inferred← citeshttps://doi.org/10.1021/jp048280iopenalex-snapshot
Atomic Mean Dipole Moment Derivative and Anisotropic Contributions to Molecular Infrared Intensity Sums
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/jp060599aopenalex-snapshot
Theoretical Study of the Thermolysis of β-Hydroxyl Aldehydes
inferred← citeshttps://doi.org/10.1021/jp065422vopenalex-snapshot
QTAIM Charge−Charge Flux−Dipole Flux Models for the Infrared Fundamental Intensities of Difluoro- and Dichloroethylenes
inferred← citeshttps://doi.org/10.1021/jp066863hopenalex-snapshot
Computational Study about Through-Bond and Through-Space Interactions in [2.2]Cyclophanes
inferred← citeshttps://doi.org/10.1021/jp072763fopenalex-snapshot
Quantum Theory of Atoms in Molecules Charge−Charge Flux−Dipole Flux Models for the Infrared Intensities of X2CY (X = H, F, Cl; Y = O, S) Molecules
inferred← citeshttps://doi.org/10.1021/jp1093417openalex-snapshot
Atoms and Bonds in Molecules from Radial Densities
inferred← citeshttps://doi.org/10.1021/jp202757popenalex-snapshot
Inductive Effect: A Quantum Theory of Atoms in Molecules Perspective
inferred← citeshttps://doi.org/10.1021/jp202929sopenalex-snapshot
QTAIM Charge–Charge Flux–Dipole Flux Interpretation of Electronegativity and Potential Models of the Fluorochloromethane Mean Dipole Moment Derivatives
inferred← citeshttps://doi.org/10.1021/jp203013ropenalex-snapshot
Bond Bundles and the Origins of Functionality
inferred← citeshttps://doi.org/10.1021/jp2076897openalex-snapshot
Partitioning of Higher Multipole Polarizabilities: Numerical Evaluation of Transferability
inferred← citeshttps://doi.org/10.1021/jp301006gopenalex-snapshot
Visualizing Internal Stabilization in Weakly Bound Systems Using Atomic Energies: Hydrogen Bonding in Small Water Clusters
inferred← citeshttps://doi.org/10.1021/jp304474eopenalex-snapshot
How Accessible Is Atomic Charge Information from Infrared Intensities? A QTAIM/CCFDF Interpretation
inferred← citeshttps://doi.org/10.1021/jp900931eopenalex-snapshot
The C−H Stretch Intensities of Polycyclic Aromatic Hydrocarbon Cations. Origins and Astrophysical Implications
inferred← citeshttps://doi.org/10.1021/jp903255eopenalex-snapshot
Quantum Theory Atoms in Molecules Charge−Charge Flux−Dipole Flux Models for the Infrared Intensities of Benzene and Hexafluorobenzene
inferred← citeshttps://doi.org/10.1029/97jd01013openalex-snapshot
Infrared radiative forcing of CFC substitutes and their atmospheric reaction products
inferred← citeshttps://doi.org/10.1039/a703408copenalex-snapshot
C–H · · · C Hydrogen bonding involving ylides
inferred← citeshttps://doi.org/10.1039/b604983dopenalex-snapshot
Charge transfer, chemical potentials, and the nature of functional groups: answers from quantum chemical topology
inferred← citeshttps://doi.org/10.1039/bk9781782621737-00615openalex-snapshot
Revealing the Intermolecular Bonds in Molecular Crystals Through Charge Density Methods
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/c4ra03889dopenalex-snapshot
The hydrogen bond – practice and QTAIM theory
inferred← citeshttps://doi.org/10.1039/c6cp01035kopenalex-snapshot
Characteristic infrared intensities of carbonyl stretching vibrations
inferred← citeshttps://doi.org/10.1039/c8cp01677aopenalex-snapshot
Quantum mechanical determination of atomic polarizabilities of ionic liquids
inferred← citeshttps://doi.org/10.1039/c8qm00006aopenalex-snapshot
Ultra-efficient and stable electro-optic dendrimers containing supramolecular homodimers of semifluorinated dipolar aromatics
inferred← citeshttps://doi.org/10.1039/d0cp00300jopenalex-snapshot
Predicting reactive sites with quantum chemical topology: carbonyl additions in multicomponent reactions
inferred← citeshttps://doi.org/10.1039/d4cp01568aopenalex-snapshot
Development of an anisotropic polarizable model for the all-atom AMOEBA force field
inferred← citeshttps://doi.org/10.1039/d5ra07866kopenalex-snapshot
Permanent electrostatic moments through the lens of atoms: assessing variational Hirshfeld methods
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
inferred← citeshttps://doi.org/10.1039/ft9928801755openalex-snapshot
Electrostatic models for polypeptides: can we assume transferability?
inferred← citeshttps://doi.org/10.1039/ft9969202997openalex-snapshot
Applications of realistic electrostatic modelling to molecules in complexes, solids and proteins
inferred← citeshttps://doi.org/10.1039/p29940000799openalex-snapshot
Theoretical studies of protonation and lithiation of first- and second-row aldehydes
inferred← citeshttps://doi.org/10.1063/1.1381406openalex-snapshot
Transferability in alkyl monoethers. II. Methyl and methylene fragments
inferred← citeshttps://doi.org/10.1063/1.3283900openalex-snapshot
Polarization and charge transfer in the hydration of chloride ions
inferred← citeshttps://doi.org/10.1063/1.453879openalex-snapshot
Effect of electron correlation on the topological properties of molecular charge distributions
inferred← citeshttps://doi.org/10.1063/1.457315openalex-snapshot
Atoms in molecules in external fields
inferred← citeshttps://doi.org/10.1063/1.457713openalex-snapshot
Nonspherical atomic ground-state densities and chemical deformation densities from x-ray scattering
inferred← citeshttps://doi.org/10.1063/1.459444openalex-snapshot
Properties of atoms in molecules: Atomic polarizabilities
inferred← citeshttps://doi.org/10.1063/1.461948openalex-snapshot
Origin of dipole moment enhancement in the formation of SiF4–NH3 dimer
inferred← citeshttps://doi.org/10.1063/1.467882openalex-snapshot
Crystal field effects on the topological properties of the electron density in molecular crystals: The case of urea
inferred← citeshttps://doi.org/10.1063/1.472653openalex-snapshot
Analytical derivatives of atomic zero-flux surfaces and properties of atoms in molecules with respect to external perturbations
inferred← citeshttps://doi.org/10.1063/1.4734594openalex-snapshot
Static dielectric constants and molecular dipole distributions of liquid water and ice-Ih investigated by the PAW-PBE exchange-correlation functional
inferred← citeshttps://doi.org/10.1063/1.478568openalex-snapshot
The transferability of the carbonyl group in aldehydes and ketones
inferred← citeshttps://doi.org/10.1063/1.480616openalex-snapshot
Geometrical reconstructions and electronic relaxations of silicon surfaces. I. An electron density topological study of H-covered and clean Si(111)(1×1) surfaces
inferred← citeshttps://doi.org/10.1063/1.4818577openalex-snapshot
Perturbed atoms in molecules and solids: The PATMOS model
inferred← citeshttps://doi.org/10.1063/1.481966openalex-snapshot
Transferability in aldehydes and ketones. II. Alkyl chains
inferred← citeshttps://doi.org/10.1063/1.4865336openalex-snapshot
Reactive cluster model of metallic glasses
inferred← citeshttps://doi.org/10.1063/1.4865938openalex-snapshot
Quantum theory of atoms in molecules/charge-charge flux-dipole flux models for fundamental vibrational intensity changes on H-bond formation of water and hydrogen fluoride
inferred← citeshttps://doi.org/10.1063/1.4870498openalex-snapshot
FOHI-D: An iterative Hirshfeld procedure including atomic dipoles
inferred← citeshttps://doi.org/10.1063/5.0076872openalex-snapshot
Inter-anion chalcogen bonds: Are they anti-electrostatic in nature?
inferred← citeshttps://doi.org/10.1063/5.0217110openalex-snapshot
On the dipole moment distribution of rigid symmetric rotors
inferred← citeshttps://doi.org/10.1063/5.0218154openalex-snapshot
DASH properties: Estimating atomic and molecular properties from a dynamic attention-based substructure hierarchy
inferred← citeshttps://doi.org/10.1080/00268976.2019.1662957openalex-snapshot
Structured water chains in external electric fields
inferred← citeshttps://doi.org/10.1080/00268978800101351openalex-snapshot
An analysis of the hydrogen bond in BASE-HF complexes using the theory of atoms in molecules
inferred← citeshttps://doi.org/10.1080/00268979200100901openalex-snapshot
Properties of atoms in molecules: additivity and transferability of group polarizabilities
inferred← citeshttps://doi.org/10.1080/00268979909482912openalex-snapshot
A new method for deriving atomic charges and dipoles forn, -alkanes: investigation of transferability and geometry dependence
inferred← citeshttps://doi.org/10.1080/13642819608239115openalex-snapshot
Anisotropic atom-atom potentials
inferred← citeshttps://doi.org/10.1088/0031-8949/87/04/048102openalex-snapshot
Challenging chemical concepts through charge density of molecules and crystals
inferred← citeshttps://doi.org/10.1088/1361-6463/aa800bopenalex-snapshot
Evaluation of SF 6 -alternative gas C5-PFK based on arc extinguishing performance and electric strength
inferred← citeshttps://doi.org/10.1088/1361-648x/adec2copenalex-snapshot
Comment on ‘Chemical bonding in phase-change chalcogenides’
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