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Updated: May 27, 2026

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Chemical sub-structural cluster expansions for molecular properties.

D J Klein¹, T G Schmalz, L Bytautas

¹a Texas A & M University at Galveston , Galveston , Texas , 77553-1675 , USA.

SAR and QSAR in Environmental Research

|November 19, 2011

Summary

This study introduces a novel formalism for analyzing molecular properties based on sub-structural contributions, extending classical bond-energy concepts for enhanced accuracy and broader applicability in chemistry.

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Last Updated: May 27, 2026

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Construction and Systematical Symmetric Studies of a Series of Supramolecular Clusters with Binary or Ternary Ammonium Triphenylacetates

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Published on: February 15, 2016

Area of Science:

Chemistry
Computational Chemistry
Structure-Property Relationships

Background:

The correlation between molecular structure and properties is a long-standing area of chemical research.
Current methods often lack comprehensiveness and accuracy in describing complex molecular behaviors.

Purpose of the Study:

To develop a generalized formalism for analyzing molecular properties via sub-structural contributions.
To extend classical bond-energy concepts for improved accuracy and wider applicability.

Main Methods:

Formalization of sub-structural analysis with higher-order corrections.
Inclusion of a more general class of sub-structures and expansion functions.
Application to conjugated hydrocarbon π-energy as an illustrative example.

Main Results:

The proposed formalism offers a more complete and accurate representation of structure-property correlations.
It allows for the expansion of more general, including multiplicative, properties.
Demonstrated improved convergence rates for property expansions.

Conclusions:

The developed formalism provides a powerful tool for understanding and predicting molecular properties.
Potential applications include describing biological activities and toxicities.
This approach advances the quantitative structure-activity relationship (QSAR) field.