Work

A classical potential-based framework for modeling mechanochemical reactivity via molecular distortion: demonstration for a Diels–Alder reaction

Year: 2025

Type: article

Abstract: Atomistic simulations enhanced to capture force-induced distortion of reactant species enable exploration of how macroscopic stress states affect mechanochemical reactivity.

Source: RSC Mechanochemistry

DOI: 10.1039/d5mr00099h

Authors: Sourabh Kumar, Robert W. Carpick, Ashlie Martini

Institutions: University of California, Merced, University of Pennsylvania

Language: English

Topic: Advanced Physical and Chemical Molecular Interactions

Subfield: Physical and Theoretical Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: diamond

Funders: National Science Foundation, City University of New York, Division of Chemistry

Awards: G1987430463, NSF Center for the Mechanical Control of Chemistry, G8497946469

OpenAlex ID: W4415360174

FWCI: 1.319

Cites: 92

Cited by: 3

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