• Suche: Functional Python programming

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21

Enhancing GPU‐Acceleration in the Python‐Based Simulations of Chemistry Frameworks.
Wu, Xiaojie ; Sun, Qiming ; Pu, Zhichen ; et al.
WIREs: Computational Molecular Science; Mar/Apr2025, Vol. 15 Issue 2, p1-23, 23p

QUANTUM chemistry DENSITY functional theor... INDUSTRIAL applications PYTHON programming langu... INDUSTRIAL productivity COMPUTATIONAL chemistry …
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22

Ugropy: An Extensible Python Package for Thermodynamic Model Functional Group Identification via Mathematical Optimization
Brandolín, Salvador E. ; Benelli, Federico E. ; Magario, Ivana ; et al.
Industrial & Engineering Chemistry Research. 64(35):17217-17227

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23

KS-pies: Kohn–Sham inversion toolkit.
Nam, Seungsoo ; McCarty, Ryan J. ; Park, Hansol ; et al.
Journal of Chemical Physics. 3/28/2021, Vol. 154 Issue 12, p1-11. 11p.

DENSITY functionals PYTHON programming langu... ELECTRON density DENSITY functional theor... ELECTRONIC structure SCIENTIFIC community
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25

GPAW: An open Python package for electronic structure calculations: An open Python package for electronic structure calculations
Jens Jørgen Mortensen ; Ask Hjorth Larsen ; Mikael Kuisma ; et al.
Mortensen, J J, Larsen, A H, Kuisma, M, Ivanov, A V, Taghizadeh, A, Peterson, A, Haldar, A, Dohn, A O, Schäfer, C, Jónsson, E Ö, Hermes, E D, Nilsson, F A, Kastlunger, G, Levi, G, Jónsson, H, Häkkinen, H, Fojt, J, Kangsabanik, J, Sødequist, J, Lehtomäki, J, Heske, J, Enkovaara, J, Winther, K T, Dulak, M, Melander, M M, Ovesen, M, Louhivuori, M, Walter, M, Gjerding, M, Lopez-Acevedo, O, Erhart, P, Warmbier, R, Würdemann, R, Kaappa, S, Latini, S, Boland, T M, Bligaard, T, Skovhus, T, Susi, T, Maxson, T, Rossi, T, Chen, X, Schmerwitz, Y L A, Schiøtz, J, Olsen, T, Jacobsen, K W & Thygesen, K S 2024, ' GPAW: An open Python package for electronic structure calculations ', Journal of Chemical Physics, vol. 160, no. 9, 092503 . https://doi.org/10.1063/5.0182685
Journal of Chemical Physics (0021-9606) vol.160(2024)

Electronic Structure Cal... optiset ominaisuudet Physical Chemistry Resurssiviisausyhteisö avoin lähdekoodi Computational Chemistry …
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26

Better Python Programming for all: With the focus on Maintainability
Shivashankar, Karthik ; Martini, Antonio

Computer Science - Softw... Computer Science - Artif...
Report
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27

PyCDFT: A Python package for constrained density functional theory.
Ma, He ; Wang, Wennie ; Kim, Siyoung ; et al.
Journal of Computational Chemistry. 7/30/2020, Vol. 41 Issue 20, p1859-1867. 9p.

DENSITY functional theor... PYTHON programming langu... MOLECULAR dynamics FLEXIBLE packaging
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28

GPT-4.1 Sets the Standard in Automated Experiment Design Using Novel Python Libraries.
Fachada, Nuno ; Fernandes, Daniel ; Fernandes, Carlos M. ; et al.
Future Internet. Sep2025, Vol. 17 Issue 9, p412. 28p.

Experimental design Quantitative research Language models Python programming langu... Generative pre-trained t... Benchmark problems (Comp... …
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29

Functional Python Programming
Lott, Steven ; Lott, Steven ; Lott, Steven ; et al.

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30

PhyloFunc: phylogeny-informed functional distance as a new ecological metric for metaproteomic data analysis.
Wang, Luman ; Simopoulos, Caitlin M. A. ; Serrana, Joeselle M. ; et al.
Microbiome; 2/11/2025, Vol. 13 Issue 1, p1-13, 13p

GUT microbiota MICROBIOTA PYTHON programming langu... MICROBIAL communities CLASSIFICATION algorithm...
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31

ADVANCED PROGRAMMING IN PYTHON BY Dr. Damodar S Hotkar,Mrs. Bisti Geetha Kumari,Mr. S. Vamshi Krushna,Dr. P. Laxmi Prasanna
Dr. Damodar S Hotkar,Mrs. Bisti Geetha Kumari,Mr. S. Vamshi Krushna,Dr. P. Laxmi Prasanna ; Dr. Damodar S Hotkar,Mrs. Bisti Geetha Kumari,Mr. S. Vamshi Krushna,Dr. P. Laxmi Prasanna

Buch
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32

TRAMbio: a flexible python package for graph rigidity analysis of macromolecules.
Handke, Nicolas ; Gatter, Thomas ; Reinhardt, Franziska ; et al.
BMC Bioinformatics; 10/28/2025, Vol. 26 Issue 1, p1-23, 23p

MOLECULAR biology PROTEIN conformation CONSTRAINT algorithms PYTHON programming langu... PROTEIN folding MACROMOLECULES
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33

A Study on the Pythonic Functional Constructs' Understandability.
Zid, Cyrine ; Zampetti, Fiorella ; Antoniol, Giuliano ; et al.
ICSE: International Conference on Software Engineering; 2024, p1-13, 13p

PROGRAMMING languages PYTHON programming langu... SOURCE code COMPUTER software develo... SOFTWARE maintenance
Konferenz
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34

On the variability of dynamic functional connectivity assessment methods.
Torabi, Mohammad ; Mitsis, Georgios D ; Poline, Jean-Baptiste
GigaScience. 2024, Vol. 13 Issue 1, p1-18. 18p.

FUNCTIONAL magnetic reso... FUNCTIONAL connectivity PYTHON programming langu... BRAIN imaging BIOMARKERS
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35

Symbolic Generation of Adomian Polynomials for Different Nonlinearities by Python.
Noorimohammad, Mohsen ; Houshmand, Asadollah ; Fatoorehchi, Hooman
Journal of Chemical & Petroleum Engineering; Jun2024, Vol. 58 Issue 1, p103-114, 12p

NONLINEAR differential e... POLYNOMIALS PYTHON programming langu... DECOMPOSITION method FUNCTIONAL equations INFINITE series (Mathema... …
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36

Implementation of real‐time TDDFT for periodic systems in the open‐source PySCF software package.
Hanasaki, Kota ; Ali, Zulfikhar A. ; Choi, Min ; et al.
Journal of Computational Chemistry. 4/5/2023, Vol. 44 Issue 9, p980-987. 8p.

TIME-dependent density f... PYTHON programming langu... INTEGRATED software MOLECULAR clusters CHEMICAL systems PULSED lasers
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37

Feature and functional form selection in additive models via mixed-integer optimization.
Navarro-García, Manuel ; Guerrero, Vanesa ; Durban, María ; et al.
Computers & Operations Research. Apr2025, Vol. 176, pN.PAG-N.PAG. 1p.

MATHEMATICAL models MATHEMATICAL optimizatio... MIXED integer linear pro... PYTHON programming langu... SUBSET selection METAHEURISTIC algorithms …
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38

Comparative Analysis of AI Models for Python Code Generation: A HumanEval Benchmark Study.
Bayram, Ali ; Menekse Dalveren, Gonca Gokce ; Derawi, Mohammad
Applied Sciences (2076-3417); Sep2025, Vol. 15 Issue 18, p9907, 17p

ARTIFICIAL intelligence PYTHON programming langu... COMPARATIVE studies EVALUATION methodology BENCHMARK problems (Comp... GENERATIVE pre-trained t... …
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39

danRerLib: a Python package for zebrafish transcriptomics.
Schwartz, Ashley V ; Sant, Karilyn E ; George, Uduak Z
Bioinformatics Advances; 2024, Vol. 4 Issue 1, p1-5, 5p

GENE mapping TRANSCRIPTOMES GENE expression FUNCTIONAL analysis SOURCE code BRACHYDANIO …
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40

PyHLS: Intermediate Representation for Versatile High-Level Synthesis.
Cieszewski, Radoslaw
International Journal of Electronics & Telecommunications; 2025, Vol. 71 Issue 4, p1-7, 9p

AUDITING VHDL (Computer hardware... ELECTRONIC design automa... SOFTWARE compatibility PYTHON programming langu... FIELD programmable gate...
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