The architector python package - for 3D metal complex design. C22085
A chemoinformatics harness for coordination chemistry
To build an interactive and visually appealing graphical representation of the Periodic Table of the Elements using a Collection View. The data will be fetched from our elements endpoint and stored in Core Data. We'll also create a dynamic cell layout using a separate nib file.
Collection of routines for modelling the energy transfer processes in lanthanide doped materials.
Tools for turning mass spectrometry data into analysis PDFs and summary tables. Written during research with the Heavy Elements Group at Lawrence Berkeley National Laboratory, studying isotopic properties of neodymium, dysprosium, and related lanthanides.
pyVibLum calculates the vibronic structure of the lanthanide emission coupled to molecular vibrations and predicts the electron-vibrational coupling strengths for specific vibrations
Machine learning simulations to study the molecular structure and dynamics of sodium-ion battery electrolytes, molten-salts, and f-block elements; Sodium-Ion Battery Electrolyte Dataset for MLIP Benchmarking
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