LeanBET supplies a fully executable, formally verified BET analysis pipeline in Lean 4 whose regression coefficients and window selections match their real-number specifications and agree with the BETSI reference to machine precision on 18 of 19 isotherms.
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6 Pith papers cite this work. Polarity classification is still indexing.
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Neural network corrects residual errors in isotopologue energy extrapolations for CO2 (MAE reduction in >87% of levels vs Marvel) and transfers patterns to improve CO predictions in >93% of samples.
A quantum algorithm for rovibrational Hamiltonian simulation on fault-tolerant quantum computers using hybrid DVR and Walsh-Hadamard QROM, claiming exponential resource savings over prior quantum and classical methods.
SZ-LCT uses a BCH-expanded unitary transformation with a generator chosen to minimize non-seniority-zero Hamiltonian elements, achieving submilliHartree accuracy for strongly correlated electrons at O(N^8/n_c) scaling.
HSE06 calculations of Cu defects in silicon propose a Cu_i4V complex to resolve discrepancies in the Cu_PL defect's transition levels and formation mechanism.
Tuned LC-ωPBE TDDFT screening of 27 heteroatom-doped D-π-A dyes identifies boron-rich motifs as narrowing the HOMO-LUMO gap and red-shifting charge-transfer excitations for improved DSSC light harvesting.
citing papers explorer
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LeanBET: Formally-verified surface area calculations in Lean
LeanBET supplies a fully executable, formally verified BET analysis pipeline in Lean 4 whose regression coefficients and window selections match their real-number specifications and agree with the BETSI reference to machine precision on 18 of 19 isotherms.
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Machine learning isotope shifts in molecular energy levels
Neural network corrects residual errors in isotopologue energy extrapolations for CO2 (MAE reduction in >87% of levels vs Marvel) and transfers patterns to improve CO predictions in >93% of samples.
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Simulating high-accuracy nuclear motion Hamiltonians using discrete variable representation and Walsh-Hadamard QROM on fault-tolerant quantum computers
A quantum algorithm for rovibrational Hamiltonian simulation on fault-tolerant quantum computers using hybrid DVR and Walsh-Hadamard QROM, claiming exponential resource savings over prior quantum and classical methods.
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Seniority-zero Linear Canonical Transformation Theory
SZ-LCT uses a BCH-expanded unitary transformation with a generator chosen to minimize non-seniority-zero Hamiltonian elements, achieving submilliHartree accuracy for strongly correlated electrons at O(N^8/n_c) scaling.
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Hybrid functional calculation of electrical activity and complexing mechanism of Cu-related defects
HSE06 calculations of Cu defects in silicon propose a Cu_i4V complex to resolve discrepancies in the Cu_PL defect's transition levels and formation mechanism.
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Frontier Orbital Engineering in Heteroatom-Doped Prototypical Organic Dyes for Dye-Sensitized Solar Cells
Tuned LC-ωPBE TDDFT screening of 27 heteroatom-doped D-π-A dyes identifies boron-rich motifs as narrowing the HOMO-LUMO gap and red-shifting charge-transfer excitations for improved DSSC light harvesting.