#photochemistry
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AI Assisted Computational Tools for TDDFT Analysis of Chromophores Supplemental Information
A suite of Python-based computational tools for efficient geometry optimization, TD-DFT calculations, and spectral visualization of chromophores, providing a systematic approach to predicting electronic transitions and optical properties.
AI Assisted Computational Tools for Time-Dependent Density Functional Theory Analysis of Chromophores
A suite of Python-based computational tools for efficient geometry optimization, TD-DFT calculations, and spectral visualization of chromophores, providing a systematic approach to predicting electronic transitions and optical properties.
Comparative Analysis of TD-DFT Functionals for Formaldehyde Excited States
A systematic comparison of different DFT functionals for predicting formaldehyde excited states, revealing significant variations in excitation energies and oscillator strengths across methods.