A publication-quality web-based tool for analyzing coordination geometry in metal complexes using Continuous Shape Measures (CShM).
Automatic Schoenflies point-group determination from a .xyz file: numerically detects all symmetry elements (rotations, reflections, inversion, improper rotations), then generates the full character table for any axial group on the fly — with HTML/LaTeX export, idealized-structure building, and an optional 3-D viewer.
Multi-Scale Geometric Physics-Informed Neural Network for Transition State Structure Prediction
Joins SMILES-listed molecules to a reference fragment and generates starting 3D XYZ geometries.
Molecular theories on olfaction, dipole moments, and speculative sinus measurements.
Molecular theories on olfaction, dipole moments, and speculative sinus measurements.
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