ArticleJournal of chemical theory and computation2023
What is the Optimal Dipole Moment for Nonpolarizable Models of Liquids?
Article in Journal of chemical theory and computation, 2023. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 7 papers.
What it found
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The abstract states no effect estimate the extractor could read, or names no intervention and outcome on the map, so this paper lights no cell and moves no belief. It is still indexed, cited and linked below.
The trial behind it
Trials whose registry record cites this paper, or whose number appears in the abstract. A trial that started after this paper was published is citing it as background, not reporting it.
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Who cites it
7 citing papers in PubMed, 17 citations in OpenAlex.
- A Graph Neural Network Charge Model Targeting Accurate Electrostatic Properties of Organic Molecules.Journal of chemical theory and computation · 2025Article
- Cation-π Interactions in Biomolecular Contexts by Neutron Scattering and Molecular Dynamics: A Case Study of the Tetramethylammonium Cation.The journal of physical chemistry. B · 2025Article
- How well do various QM-derived net atomic charges reproduce the electrostatic potential surrounding a material across multiple geometric conformations?RSC advances · 2025Article
- Can We Unambiguously Define the Dipole Moment of Molecules in the Condensed Phase?Molecules (Basel, Switzerland) · 2025Article
- Transport Properties of NaCl in Aqueous Solution and Hydrogen Solubility in Brine.The journal of physical chemistry. B · 2023Article
- Computation of Electrical Conductivities of Aqueous Electrolyte Solutions: Two Surfaces, One Property.Journal of chemical theory and computation · 2023Article
- A transferable double exponential potential for condensed phase simulations of small molecules.Digital discovery · 2023Article
Corrections and comments
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Authors and funding
5 authors at 2 institutions in 1 country.
Funding
Abstract
In classical nonpolarizable models, electrostatic interactions are usually described by assigning fixed partial charges to interaction sites. Despite the multitude of methods and theories proposed over the years for partial charge assignment, a fundamental question remains─what is the correct degree of polarization that a fixed-charge model should possess to provide the best balance of interactions (including induction effects) and yield the best description of the potential energy surface of a liquid phase? We address this question by approaching it from two separate and independent viewpoints: the QUantum mechanical BEspoke (QUBE) approach, which assigns bespoke force field parameters for individual molecules from
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What OpenQuestion holds
Registered trials
Read under generation 80e0d062 · epoch 390. Bibliography from PubMed, PubMed Central and OpenAlex; grants from NIH RePORTER; trial links from ClinicalTrials.gov; estimates, votes and beliefs from the OpenQuestion graph.