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This research aims to explore the derivation of molecular chemistry through graph structures and annealing processes.

May 20, 2026Open Access

Topological Chemistry and the Emergence of the Covalent Bond via Graph Annealing in QGEFT

Key Points

This research aims to explore the derivation of molecular chemistry through graph structures and annealing processes.
Utilized a minimal annealed QGEFT diatomic surrogate for simulating covalent bonding.
Generated specific parameters like approach barriers, topological distances, and exclusion walls in a controlled setting.
Achieved a locked minimum at topological distance 1.0 with total energy of 9.5200.
Short-range exclusion wall raised energy levels significantly at measured distances.
Determined a binding depth of 2.1559 relative to the baseline.

Abstract

The current Paper 34 benchmark does not claim that full continuum molecular chemistry has already been derived on a graph. It does show that a minimal annealed QGEFT diatomic surrogate can generate the defining geometry of a covalent potential curve in one reproducible run: a mild approach barrier, a locked minimum at topological distance `1.0` with total energy `9.5200`, and a sharp short-range exclusion wall that raises the energy to `14.9835` at `d = 0.8` and `52.0309` at `d = 0.6`. The corresponding binding depth relative to the isolated baseline is `2.1559`.

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Yaniv Cohen

Ben-Gurion University of the Negev

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Topological Chemistry and the Emergence of the Covalent Bond via Graph Annealing in QGEFT

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Abstract

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