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Computed versus experimental energy barriers in solution: Influence of the type of the density functional approximation.
Aurore E. F. Denjean
Jordan Rio
Ilaria Ciofini
Marie-Eve L. Perrin
Pierre-Adrien Payard
Published in:
J. Comput. Chem. (2024)
Keyphrases
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approximation methods
real time
neural network
information systems
experimental data
linear equations
real world
image processing
closed form
energy minimization
minimum energy