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jz4c00535_si_001.zip (Supplementary material), 2MB
Name:
jz4c00535_si_001.zip
Description:
Supporting Information: Necessary information to reproduce the surface hopping and AIMS results in the main text including details on the electronic structure and dynamics methods employed, choosing the initial conditions for the simulations, constructing the nuclear observables for the product yields, MOLPRO input and SHARC template files, the ground-state geometries and frequencies, a python script for computing the ethylene product yields
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Not specified
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Public
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application/zip / [MD5]
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mannouch-kelly-2024-quantum-quality-with-classical-cost-ab-initio-nonadiabatic-dynamics-simulations-using-the-mapping.pdf (Publisher version), 8MB
Name:
mannouch-kelly-2024-quantum-quality-with-classical-cost-ab-initio-nonadiabatic-dynamics-simulations-using-the-mapping.pdf
Description:
-
OA-Status:
Hybrid
Visibility:
Public
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application/pdf / [MD5]
Copyright Date:
2024
Copyright Info:
© The Authors. Published by American Chemical Society