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Molecular Tully Model Data Sets and Quantics files
Datasets contain the input and output files for the Quantics program to run MCTDH, vMCG, DD-vMCG and TSH calculations on the Ibele-Curchod models. There are six directories, two... -
Quantum dynamics of excited state proton transfer in green fluorescent protein
Data supporting the calculations in the paper. These include the input and output files for the Quantics program to run DD-vMCG and iMCG simulations of a GFP cluster model, as... -
Prediction Through Quantum Dynamics Simulations: Photo-excited Cyclobutanone
Datasets contain the input and output files for the Quantics program to run MCTDH and DD-vMCG calculations on cyclobutanone. There are various directories containing the... -
Non-Adiabatic Direct Quantum Dynamics using Force Fields: Towards Solvation
Data supporting the calculations in the paper. These include the input and output files for the Quantics program to run vMCG and ML-MCTDH simulations of a uracil vibronic... -
Modelling Photodissociation: Quantum Dynamics Simulations of Methanol
Data supporting the calculations in the paper. These include the input and output and database files for the Quantics program to run DD-vMCG simulations of the photodissociation... -
The "Simple" Photochemistry of Thiophene
Data supporting the calculations in the paper. These include the input and operator files for the Quantics program to run ML- MCTDH simulations of the absorption spectrum of... -
The Strong-Field Control of IBr Photodissociation Re-visited
Data supporting the calculations in the paper. These include the input, output and operator files for the Quantics program to run wavepacket simulations of the control of IBr... -
Research data for "Learning Radical Excited States from Sparse Data"
In this study we have demonstrated a computational model for the simulation of excited electronic states of radicals whose parameters are learned from experimental excited-state...
