ArticleThe journal of physical chemistry. A2015
Numerical study on the partitioning of the molecular polarizability into fluctuating charge and induced atomic dipole contributions.
Article in The journal of physical chemistry. A, 2015. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 13 papers.
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Who cites it
13 citing papers in PubMed.
- Cooperative stabilization mechanism and electrostatic evolution in the zero dimensional arsenolite cluster aggregates: a first principles investigation.RSC advances · 2026Article
- Generalization of long-range machine learning potentials in complex chemical spaces.Digital discovery · 2026Article
- The Q-AMOEBA (CF) Polarizable Potential.The journal of physical chemistry letters · 2025Article
- Visualization of Electron Density Changes Along Chemical Reaction Pathways.Molecular physics · 2023Article
- Current Trends in Computational Quantum Chemistry Studies on Antioxidant Radical Scavenging Activity.Journal of chemical information and modeling · 2022Review
- Origin-Independent Densities of Static and Dynamic Molecular Polarizabilities.The journal of physical chemistry letters · 2021Article
- Thermodynamics and Kinetics of Drug-Target Binding by Molecular Simulation.Chemical reviews · 2020Review
- Analysis and visualization of energy densities. II. Insights from linear-response time-dependent density functional theory calculations.Physical chemistry chemical physics : PCCP · 2020Article
- Data-Driven Mapping of Gas-Phase Quantum Calculations to General Force Field Lennard-Jones Parameters.Journal of chemical theory and computation · 2020Article
- Polarizable Force Fields for Biomolecular Simulations: Recent Advances and Applications.Annual review of biophysics · 2019Review
- Parameterization of prototype organic small molecules suitable for OPVs and molecular dynamics simulations: the BTT and BPT cases.Journal of molecular modeling · 2019Article
- On the accuracy of population analyses based on fitted densitiesJournal of molecular modeling · 2017Article
- An Estimation of Hybrid Quantum Mechanical Molecular Mechanical Polarization Energies for Small Molecules Using Polarizable Force-Field Approaches.Journal of chemical theory and computation · 2017Article
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Authors and funding
6 authors.
Funding
Abstract
In order to carry out a detailed analysis of the molecular static polarizability, which is the response of the molecule to a uniform external electric field, the molecular polarizability was computed using the finite-difference method for 21 small molecules, using density functional theory. Within nine charge population schemes (Löwdin, Mulliken, Becke, Hirshfeld, CM5, Hirshfeld-I, NPA, CHELPG, MK-ESP) in common use, the charge fluctuation contribution is found to dominate the molecular polarizability, with its ratio ranging from 59.9% with the Hirshfeld or CM5 scheme to 96.2% with the Mulliken scheme. The Hirshfeld-I scheme is also used to compute the other contribution to the molecular polarizability coming from the induced atomic dipoles, and the atomic polarizabilities in eight small molecules and water pentamer are found to be highly anisotropic for most atoms. Overall, the results suggest that (a) more emphasis probably should be placed on the charge fluctuation terms in future polarizable force field development and (b) an anisotropic polarizability might be more suitable than an isotropic one in polarizable force fields based entirely or partially on the induced atomic dipoles.
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