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algorithm python » algorithm within (Expand Search), algorithms within (Expand Search), algorithm both (Expand Search)
python function » protein function (Expand Search)
algorithm wave » algorithm based (Expand Search), algorithm where (Expand Search), algorithm a (Expand Search)
wave functions » wave function (Expand Search), rate function (Expand Search)
algorithm b » algorithm _ (Expand Search), algorithms _ (Expand Search)
b function » _ function (Expand Search), a function (Expand Search), 1 function (Expand Search)
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Python-Based Algorithm for Estimating NRTL Model Parameters with UNIFAC Model Simulation Results
Published 2025“…This algorithm conducts a series of procedures: (1) fragmentation of the molecules into functional groups from SMILES, (2) calculation of activity coefficients under predetermined temperature and mole fraction conditions by employing universal quasi-chemical functional group activity coefficient (UNIFAC) model, and (3) regression of NRTL model parameters by employing UNIFAC model simulation results in the differential evolution algorithm (DEA) and Nelder–Mead method (NMM). …”
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(a) Radar chart of these algorithms (23 Benchmark functions), (b) The sorting diagram of these algorithms (23 Benchmark functions).
Published 2025“…<p>(a) Radar chart of these algorithms (23 Benchmark functions), (b) The sorting diagram of these algorithms (23 Benchmark functions).…”
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Compression of Spin-Adapted Multiconfigurational Wave Functions in Exchange-Coupled Polynuclear Spin Systems
Published 2020“…The wave function compression resulting from this approach is particularly attractive for antiferromagnetically coupled polynuclear spin systems, such as transition-metal cubanes in biocatalysis, and Mott and charge-transfer insulators in solid-state physics. …”
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