The PPP model – a minimum viable parametrisation of conjugated chemistry for modern computing applications

Marcel David Fabian; Nina Glaser; Gemma Clare Solomon

doi:10.1039/d5dd00445d

January 1, 2025Digital DiscoveryOpen Access

The PPP model – a minimum viable parametrisation of conjugated chemistry for modern computing applications

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Key Points

To evaluate the PPP Hamiltonian as a basic model for conjugated π-electron systems and identify its applications and limitations.
Reviewed existing literature on the PPP Hamiltonian
Analyzed computational applications in conjugated chemistry
Discussed modeling limitations and potential improvements
Confirmed PPP's effectiveness in modeling conjugated π-electron systems
Identified key limitations in current applications
Suggested enhancements for better performance in computing applications

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Implication

This review discusses the PPP Hamiltonian's applications and limitations in modeling conjugated chemistry, suggesting improvements.

Abstract

The semi-empirical Pariser-Parr-Pople (PPP) Hamiltonian is reviewed for its ability to provide a minimal model of the chemistry of conjugated π-electron systems, and its current applications and limitations are discussed....

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Cite This Study

Fabian et al. (2025) studied this question.

synapsesocial.com/papers/696b2616d2a12237a934961e https://doi.org/10.1039/d5dd00445d

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The PPP model – a minimum viable parametrisation of conjugated chemistry for modern computing applications

Key Points

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Implication

Abstract

Discussion

Cite This Study

The PPP model – a minimum viable parametrisation of conjugated chemistry for modern computing applications

Key Points

Ask about this paper

Implication

Abstract

Discussion

Cite This Study

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