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density functionals » density functional (Expand Search), density functions (Expand Search), density function (Expand Search)
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python function » protein function (Expand Search)
density functionals » density functional (Expand Search), density functions (Expand Search), density function (Expand Search)
algorithm density » algorithm design (Expand Search), algorithm reality (Expand Search), algorithm website (Expand Search)
fibrin function » brain function (Expand Search)
python function » protein function (Expand Search)
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A detailed process of iterative simulation coupled with bone density algorithm; (a) a function of stimulus and related bone density changes, and (b) iterative calculations of finite element analysis coupled with user’s subroutine for changes in bone density.
Published 2025“…<p>A detailed process of iterative simulation coupled with bone density algorithm; (a) a function of stimulus and related bone density changes, and (b) iterative calculations of finite element analysis coupled with user’s subroutine for changes in bone density.…”
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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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<b>Opti2Phase</b>: Python scripts for two-stage focal reducer
Published 2025“…</li></ul><p dir="ltr">The scripts rely on the following Python packages. Where available, repository links are provided:</p><ol><li><b>NumPy</b>, version 1.22.1</li><li><b>SciPy</b>, version 1.7.3</li><li><b>PyGAD</b>, version 3.0.1 — https://pygad.readthedocs.io/en/latest/#</li><li><b>bees-algorithm</b>, version 1.0.2 — https://pypi.org/project/bees-algorithm</li><li><b>KrakenOS</b>, version 1.0.0.19 — https://github.com/Garchupiter/Kraken-Optical-Simulator</li><li><b>matplotlib</b>, version 3.5.2</li></ol><p dir="ltr">All scripts are modular and organized to reflect the design stages described in the manuscript.…”
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EFGs: A Complete and Accurate Implementation of Ertl’s Functional Group Detection Algorithm in RDKit
Published 2025“…In this paper, a new RDKit/Python implementation of the algorithm is described, that is both accurate and complete. …”
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FAR-1: A Fast Integer Reduction Algorithm Compared to Collatz and Half-Collatz
Published 2025Subjects: -
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Efficient Algorithms for GPU Accelerated Evaluation of the DFT Exchange-Correlation Functional
Published 2025“…Kohn–Sham density functional theory (KS-DFT) has become a cornerstone for studying the electronic structure of molecules and materials. …”
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Algorithm Parameter Setting.
Published 2025“…This strategy uses the improved D3QN algorithm combined with the excellent smoothness of the sine function to evaluate driving safety, helping vehicles find suitable gaps in traffic flow. …”
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Pt Cluster Catalysts and Alkane to Aromatic Conversion Evaluated Using a Combination of Swarm Intelligence and Density Functional Theory
Published 2025“…The catalyst and mechanistic details of this system are not fully known. Here, we report density functional theory (DFT) calculations combined with a swarm intelligence algorithm to determine Pt positioning and interaction with the zeolite framework and detailed comparison of reaction pathways. …”
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