Toward the Rational Design of Molecular Field-Coupled Nanocomputing Candidates

TL;DR

This paper introduces LUFFY, a systematic framework for designing and validating molecules suitable for molecular field-coupled nanocomputing, linking molecular properties to device-level information transfer.

Contribution

LUFFY unifies conformational sampling and electrostatic analysis to identify robust molecular candidates for MolFCN, enabling rational, scalable molecular design.

Findings

27 molecules analyzed for electrostatic response

Energy-averaged models validated by ab initio dynamics

Demonstrated stable information transfer in device simulations

Abstract

Molecular Field-Coupled Nanocomputing (MolFCN) is a promising beyond-CMOS paradigm in which information is propagated electrostatically rather than through charge transport, enabling ultra-low-power logic. Identifying molecules with stable logic states, efficient clock-field switching, and reliable information propagation, however, remains an open challenge. In this Letter, we introduce LUFFY (Layered Unified Framework for MolFCN systematic analYsis), a framework for the rational design and validation of molecular candidates for MolFCN architectures. Starting from 27 synthetically accessible molecules, we combine conformational sampling and electrostatic analysis in neutral and oxidized states to derive robust descriptors of molecular response. In particular, we extract the V${in}$-to-Aggregated-Charge Transcharacteristics (VACTs), capturing the field-induced charge response, and introduce energy-averaged models validated via ab initio molecular dynamics to account for conformational diversity. Finally, we use the resulting molecular responses to evaluate device-level propagation and demonstrate stable information transfer. These results directly link molecular structure to functional information flow, identifying conformationally robust electrostatic response as a key requirement for MolFCN operation. Overall, this work establishes a unified and transferable framework for the identification and validation of MolFCN molecular candidates, bridging molecular design and circuit-level functionality. By unifying previously fragmented approaches into a sustainable methodology, LUFFY enables rational and scalable molecular discovery and establishes a foundation for data-driven design strategies that accelerate the development of ultra-low-power information processing technologies.