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Properties of atoms in molecules: Atomic polarizabilities

https://doi.org/10.1063/1.459444
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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Methods of Electronic Structure Theory
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Multipole moments of N2 and F2 using SCF and Møller-Plesset calculations
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Gaussian basis sets which yield accurate Hartree—Fock electric moments and polarizabilities
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The Vibrations of Molecules
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Gaussian Basis Sets for Molecular Calculations
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Molecular Refractivity and Polarizability
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Quantum Theory of Atoms in Molecules–Dalton Revisited
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An atom dipole interaction model for molecular optical properties
inferredcites →https://doi.org/10.1021/j100291a015openalex-snapshot
Multipole polarizabilities and hyperpolarizabilities of AHn and A2Hn molecules from derivative Hartree-Fock theory
inferredcites →https://doi.org/10.1021/j100333a011openalex-snapshot
Properties of atoms in molecules: dipole moments and substituent effects in ethyl and carbonyl compounds
inferredcites →https://doi.org/10.1021/j100359a015openalex-snapshot
Accurate prediction of static dipole polarizabilities with moderately sized basis sets
inferredcites →https://doi.org/10.1021/ja00260a006openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja00318a009openalex-snapshot
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inferredcites →https://doi.org/10.1021/ja00353a035openalex-snapshot
Description of conjugation and hyperconjugation in terms of electron distributions
inferredcites →https://doi.org/10.1063/1.1674408openalex-snapshot
Gaussian Basis Functions for Use in Molecular Calculations. I. Contraction of (9s5p) Atomic Basis Sets for the First-Row Atoms
inferredcites →https://doi.org/10.1063/1.1676139openalex-snapshot
Gaussian Basis Functions for Use in Molecular Calculations. III. Contraction of (10s6p) Atomic Basis Sets for the First-Row Atoms
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Self—Consistent Molecular Orbital Methods. XII. Further Extensions of Gaussian—Type Basis Sets for Use in Molecular Orbital Studies of Organic Molecules
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Molecular Charge Distributions and Chemical Binding
inferredcites →https://doi.org/10.1063/1.433929openalex-snapshot
Self-consistent molecular orbital methods. XIX. Split-valence Gaussian-type basis sets for beryllium
inferredcites →https://doi.org/10.1063/1.440045openalex-snapshot
Molecular electronic property density functions: The nuclear magnetic shielding density
inferredcites →https://doi.org/10.1063/1.442892openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.444267openalex-snapshot
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The characterization of atomic interactions
inferredcites →https://doi.org/10.1063/1.453294openalex-snapshot
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inferredcites →https://doi.org/10.1063/1.457001openalex-snapshot
Theoretical analysis of molecular polarizabilities and polarizability derivatives in hydrocarbons
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Infrared absorption spectroscopy of CO2–HX complexes using the CO2 asymmetric stretch chromophore: CO2HF(DF) and CO2HCl(DCl) linear and CO2HBr bent equilibrium geometries
inferredcites →https://doi.org/10.1080/00018736200101302openalex-snapshot
Atomic polarizabilities and shielding factors
inferredcites →https://doi.org/10.1080/00268977600100651openalex-snapshot
PNO-CI and PNO-CEPA studies of electron correlation effects
inferredcites →https://doi.org/10.1080/00268978500102901openalex-snapshot
Distributed polarizabilities
inferredcites →https://doi.org/10.1093/oso/9780198556022.001.0001openalex-snapshot
Theory of Molecular Fluids
inferredcites →https://doi.org/10.1351/pac198860020145openalex-snapshot
From Schrodinger to atoms in molecules

What points at this work

Incoming claims: where this work appears in other papers’ reference lists and arguments.

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Quantum mechanical determination of atomic polarizabilities of ionic liquids
inferred← citeshttps://doi.org/10.1039/c9cp01999eopenalex-snapshot
A microwave spectroscopic and ab initio study of keto–enol tautomerism and isomerism in the cyclohexanone–water complex
inferred← citeshttps://doi.org/10.1039/c9cp02662bopenalex-snapshot
Partition of optical properties into orbital contributions
inferred← citeshttps://doi.org/10.1039/c9cp04980kopenalex-snapshot
OBCN isomerization and noble gas insertion compounds of identical valence electron number species: stability and bonding
inferred← citeshttps://doi.org/10.1039/d0cp03824eopenalex-snapshot
A boron-decorated melon-based carbon nitride as a metal-free photocatalyst for N 2 fixation: a DFT study
inferred← citeshttps://doi.org/10.1039/d0ta00981dopenalex-snapshot
Nitrogen fixation on metal-free SiC(111) polar surfaces
inferred← citeshttps://doi.org/10.1039/d1cp03396dopenalex-snapshot
Effect of the substituents of new coumarin-imidazo[1,2- a ]heterocyclic-3-acrylate derivatives on nonlinear optical properties: a combined experimental-theoretical approach
inferred← citeshttps://doi.org/10.1039/d2ce01402eopenalex-snapshot
Influences of electrostatic models on organic crystal structure prediction – a case study of pentacene
inferred← citeshttps://doi.org/10.1039/d2cp04052bopenalex-snapshot
Benchmark of a functional-group database for distributed polarizability and dipole moment in biomolecules
inferred← citeshttps://doi.org/10.1039/d2cp04690copenalex-snapshot
Efficient and accurate density-based prediction of macromolecular polarizabilities
inferred← citeshttps://doi.org/10.1039/d2tc02467eopenalex-snapshot
Axial coordination modification of M–N 4 single-atom catalysts to regulate the electrocatalytic CO 2 reduction reaction
inferred← citeshttps://doi.org/10.1039/d4cy00217bopenalex-snapshot
Sulfur substitution in Fe-MOF-74: implications for electrocatalytic CO 2 and CO reduction from an ab initio perspective
inferred← citeshttps://doi.org/10.1039/d5im00021aopenalex-snapshot
Coarse-grained models for ionic liquids and applications to biological and electrochemical systems
inferred← citeshttps://doi.org/10.1063/1.1361247openalex-snapshot
Distributed polarizability of the water dimer: Field-induced charge transfer along the hydrogen bond
inferred← citeshttps://doi.org/10.1063/1.1511180openalex-snapshot
Atomic polarizability, volume and ionization energy
inferred← citeshttps://doi.org/10.1063/1.1752879openalex-snapshot
Distributed polarizability analysis for para-nitroaniline and meta-nitroaniline: Functional group and charge-transfer contributions
inferred← citeshttps://doi.org/10.1063/1.1781615openalex-snapshot
Dielectric and vibrational properties of amino acids
inferred← citeshttps://doi.org/10.1063/1.2960624openalex-snapshot
Calculations of static dipole polarizabilities of alkali dimers: Prospects for alignment of ultracold molecules
inferred← citeshttps://doi.org/10.1063/1.3185349openalex-snapshot
Local softness, softness dipole, and polarizabilities of functional groups: Application to the side chains of the 20 amino acids
inferred← citeshttps://doi.org/10.1063/1.3607989openalex-snapshot
Size evolution study of “molecular” and “atom-in-cluster” polarizabilities of medium-size gold clusters
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/10.1063/1.465038openalex-snapshot
Polarizability and volume
inferred← citeshttps://doi.org/10.1063/1.466166openalex-snapshot
Properties of atoms in molecules: Magnetic susceptibilities
inferred← citeshttps://doi.org/10.1063/1.468391openalex-snapshot
Dipole polarizability and bond dissociation energy
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/10.1063/1.476077openalex-snapshot
Modeling weak interaction elements affecting the structures and vibrational red-shifts of ArnHF clusters (n=1 to ∞)
inferred← citeshttps://doi.org/10.1063/1.478411openalex-snapshot
Solvation of cyclopentadienyl and substituted cyclopentadienyl radicals in small clusters. I. Nonpolar solvents
inferred← citeshttps://doi.org/10.1063/1.481651openalex-snapshot
Properties of atoms in molecules: Transition probabilities
inferred← citeshttps://doi.org/10.1063/1.4893178openalex-snapshot
Relating polarizability to volume, ionization energy, electronegativity, hardness, moments of momentum, and other molecular properties
inferred← citeshttps://doi.org/10.1063/1.5043156openalex-snapshot
Additive polarizabilities of halides in ionic liquids and organic solvents
inferred← citeshttps://doi.org/10.1063/1.5096946openalex-snapshot
Solvent effects on acid-base complexes. What is more important: A macroscopic reaction field or solute-solvent interactions?
inferred← citeshttps://doi.org/10.1063/1674-0068/cjcp2009174openalex-snapshot
On the bonding nature of noble gas compounds MRg+ and MRgF (M=Co, Rh, Ir; Rg=Ar, Kr, Xe)
inferred← citeshttps://doi.org/10.1063/5.0048894openalex-snapshot
The role of sub-surface hydrogen on CO2 reduction and dynamics on Ni(110): An ab initio molecular dynamics study
inferred← citeshttps://doi.org/10.1063/5.0163842openalex-snapshot
The significance of fluctuating charges for molecular polarizability and dispersion coefficients
inferred← citeshttps://doi.org/10.1063/5.0206187openalex-snapshot
APOST-3D: Chemical concepts from wavefunction analysis
inferred← citeshttps://doi.org/10.1063/9780735422377_006openalex-snapshot
Multiscale Modeling of Charge Transfer Processes in Organic Semiconductors
inferred← citeshttps://doi.org/10.1073/pnas.1816132116openalex-snapshot
Accurate molecular polarizabilities with coupled cluster theory and machine learning
inferred← citeshttps://doi.org/10.1080/00268976.2021.1987544openalex-snapshot
Experimental and computational analysis of N-methylcytisine alkaloid in solution and prediction of biological activity by docking calculations
inferred← citeshttps://doi.org/10.1080/00268979200100901openalex-snapshot
Properties of atoms in molecules: additivity and transferability of group polarizabilities
inferred← citeshttps://doi.org/10.1080/00268979500101181openalex-snapshot
Polarizabilities, atoms-in-molecules polarizabilities and bonding in (CN)-, (SCN)-, (OCN)-and (ClO)-
inferred← citeshttps://doi.org/10.1088/1361-648x/aa99c4openalex-snapshot
A coarse-grained polarizable force field for the ionic liquid 1-butyl-3-methylimidazolium hexafluorophosphate
inferred← citeshttps://doi.org/10.1103/physreva.110.043114openalex-snapshot
Double, triple, and quadruple magic wavelengths for cesium ground, excited, and Rydberg states
inferred← citeshttps://doi.org/10.1103/physrevb.108.235157openalex-snapshot
Efficient method for estimating the dynamics of the full polarizability tensor during ab initio molecular dynamics simulations
inferred← citeshttps://doi.org/10.1107/s1600576714010838openalex-snapshot
PolaBer: a program to calculate and visualize distributed atomic polarizabilities based on electron density partitioning
inferred← citeshttps://doi.org/10.1107/s2052520616017492openalex-snapshot
Characterization of fluorine-centred `F...O' σ-hole interactions in the solid state
inferred← citeshttps://doi.org/10.1107/s2052520621009379openalex-snapshot
Ibuprofen and sila-ibuprofen: polarization effects in the crystal and enzyme environments
inferred← citeshttps://doi.org/10.1107/s2053273314019652openalex-snapshot
Unconstrained and X-ray constrained extremely localized molecular orbitals: analysis of the reconstructed electron density
inferred← citeshttps://doi.org/10.1116/6.0005564openalex-snapshot
First-principles investigation of chlorine adsorption onto GaN(0001) during atomic layer etching
inferred← citeshttps://doi.org/10.1134/s0036024422030098openalex-snapshot
Substituent Effects of Structures and Bonds of Noble Gas Compounds F–Rg–BR2 (Rg = Ar, Kr, Xe, and Rn; R = F, OH, CN, and CCH)
inferred← citeshttps://doi.org/10.1135/cccc20070051openalex-snapshot
An Operational Definition of Relative Hardness
inferred← citeshttps://doi.org/10.1139/cjc-78-7-1035openalex-snapshot
Ab initio analysis of C-H and C-C stretching intensities in Raman spectra of hydrocarbons
inferred← citeshttps://doi.org/10.1139/v96-092openalex-snapshot
On the differential geometry of interatomic surfaces
inferred← citeshttps://doi.org/10.1139/v96-108openalex-snapshot
Topologically partitioned dynamic polarizabilities using the theory of atoms in molecules
inferred← citeshttps://doi.org/10.1139/v96-127openalex-snapshot
Atomic origins of molecular polarizabilities
inferred← citeshttps://doi.org/10.1139/v96-128openalex-snapshot
Analysis of molecular polarizabilities and polarizability derivatives in H2, N2, F2, CO, and HF, with the theory of atoms in molecules
inferred← citeshttps://doi.org/10.1142/s2737416521420035openalex-snapshot
Recent Developments in Polarizable Molecular Dynamics Simulations of Electrolyte Solutions
inferred← citeshttps://doi.org/10.1177/03019233261490801openalex-snapshot
Modulating lanthanide affinity through DFT-guided ligand design for rare earth element extraction from coal ash of a gasification unit in a DRI plant
inferred← citeshttps://doi.org/10.21203/rs.3.rs-1934006/v1openalex-snapshot
Collision Cross Section of a Small Molecule Determined by its Polarizability rather than its Mass and Shape
inferred← citeshttps://doi.org/10.21203/rs.3.rs-851343/v1openalex-snapshot
The Response of Electronic And Energetic Properties of Two Types of The Sp-hybridised Carbon-Carbon Bonds To An External Uniform Electric Field
inferred← citeshttps://doi.org/10.33774/chemrxiv-2021-xt242openalex-snapshot
Cooperative C-O Bond Activation by a Heterobinuclear Al-Fe Complex Operating by a Radical Pair Mechanism
inferred← citeshttps://doi.org/10.3390/cryst6010007openalex-snapshot
Electrostatic Potentials, Intralattice Attractive Forces and Crystal Densities of Nitrogen-Rich C,H,N,O Salts
inferred← citeshttps://doi.org/10.3390/liquids2040020openalex-snapshot
Revision and Extension of a Generally Applicable Group Additivity Method for the Calculation of the Refractivity and Polarizability of Organic Molecules at 298.15 K
inferred← citeshttps://doi.org/10.3390/molecules25173939openalex-snapshot
“On-The-Fly” Calculation of the Vibrational Sum-Frequency Generation Spectrum at the Air-Water Interface
inferred← citeshttps://doi.org/10.3390/molecules28062576openalex-snapshot
Excited-State Polarizabilities: A Combined Density Functional Theory and Information-Theoretic Approach Study
inferred← citeshttps://doi.org/10.3390/molecules29245882openalex-snapshot
Molecular Design and Mechanism Study of Non-Activated Collectors for Sphalerite (ZnS) Based on Coordination Chemistry Theory and Quantum Chemical Simulation
inferred← citeshttps://doi.org/10.3390/ph15080938openalex-snapshot
A Density Functional Theory and Information-Theoretic Approach Study of Interaction Energy and Polarizability for Base Pairs and Peptides
inferred← citeshttps://doi.org/10.5562/cca3817openalex-snapshot
Decomposition of Molecular Integrals into Atomic Contributions via Becke Partitioning Scheme: a Caveat
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