COMPLAX is a Python tool to microsolvate molecules and optimize their geometry using xTB.
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Oct 23, 2025 - Python
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microsolvation
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Ph.D. in Theoretical and Computational Chemistry at IIT Kharagpur, PDRA-I at SNBNCBS, PDF-I at IIT Bombay, PDF-II at uOttawa, Visiting at UW
machine-learning deep-learning dft magnetism tddft abinitio-simulations cdft catalysis carbon-capture-sequestration aromaticity liesst metal-organic-framework qsar-qspr-qstr ultrafast-click-chemistry-reactions ultracold-reactions metastable-compounds hydrogen-storage microsolvation superalkalis-superhalogens pso-fa-ga-sa-bh
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Jul 15, 2021 - Jupyter Notebook
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