{"artifact_id":"L1-934","layer":"L1","title":"Molecular Electronics — Single-Molecule Transport","domain":"Nanoelectronics","sub_domain":"Molecular Transport","physics_fingerprint":{"intro":"If single molecules could act as wires and transistors, electronics could shrink to the molecular scale. Predicting and designing the quantum conductance of a molecule wired between two electrodes is the central challenge.","title":"Molecular Electronics — Single-Molecule Transport","domain":"Nanoelectronics","chapter":"Ch.15 Materials & Nanotechnology","why_hard":"Transport depends on quantum interference, level alignment and the molecule–electrode contact — all sensitive and hard to measure; DFT+NEGF is expensive and approximate.","agent_idea":"An agent that designs molecular junctions for a target electrical behavior and predicts conductance.","approaches":["ML / graph surrogates of NEGF transport","Inverse design for target conductance / rectification","Models of contact geometry and corona effects"],"sub_domain":"Molecular Transport","forward_model":"Coherent quantum transport through a molecular junction: Landauer conductance G=(2e²/h)·T(E_F) with the transmission T(E) from non-equilibrium Green's functions (NEGF) of the molecule+leads.","benchmark_goal":"Predict single-molecule conductance from structure (≲ 0.3 dex error); inverse-design for a target conductance.","challenge_blurb":"Compute with single molecules — predict and design the quantum conductance of a molecule wired between two electrodes.","challenge_group":"nano","challenge_short":"Molecular Electronics","grand_challenge":true,"governing_equation":"G = (2e²/h)·T(E_F);   T(E) = Tr[Γ_L G^r Γ_R G^a]  (NEGF)"},"observable_profile":{"unit":"log10 conductance error (lower better)","floor":0.5,"metric":"conductance_logerr","sota_reference":"DFT+NEGF transport + break-junction conductance measurements"},"size_tiers":{"atoms":[10,60,300],"bias_points":[5,25,100]},"hardness_fn":{"type":"grand_challenge","metric":"conductance_logerr","baseline":"Tunneling decay (β·length) fit","delta_tier":50},"initiator_dataset":[{"name":"Single-molecule break-junction corpus","weight":0.6,"ipfs_cid":null,"license_hash":null},{"name":"DFT+NEGF transmission set","weight":0.4,"ipfs_cid":null,"license_hash":null}],"status":"testnet","staked_pwm":5000.0,"chain_hash":null,"chain_tx_hash":null,"chain_block":null,"wp":{},"plain_intro":"Molecular Electronics — Single-Molecule Transport (Molecular Transport) is a problem in Nanoelectronics. The forward model maps the hidden the unknown quantity to a measurement. The inverse goal is to recover the the unknown quantity from the observed data."}