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co2_sfg_dft

cv_symmetry_breaking

dac_metals

Computational SI for 'Electronic Structure and CO2 Reactivity of Group IV/V/VI'

dac_peroxotitanates

dac_peroxovanadates

Computational SI for 'Implementing Tetraperoxovanadates as Direct Air Carbon Capture Materials.' doi: 10.1039/D3SC05381D

dft_pib_code

Interactive Jupyter Notebooks for learning the fundamentals of Density-Functional Theory (DFT)

learning_material

Jupyter notebooks containing interactive learning materials for optical spectroscopy.

mpsdynamics_gpu

proflavine_dual_fluorescence

Publication data for the publication "Environmentally driven symmetry-breaking quenches dual fluorescence in proflavine" by Kye E. Hunter, Yuezhi Mao, Alex W. Chin, and Tim J. Zuehlsdorff.

quantum_dynamics_ci_pyrazine

Publication data for: Computing linear optical spectra of molecules in complex environments on Graphics Processing Units using molecular dynamics simulations and tensor-network approaches

spectroscopy_python_code