Modeling Fe (II) Complexes Using Neural Networks
H Jin, KM Merz Jr - Journal of Chemical Theory and Computation, 2024 - ACS Publications
We report a Fe (II) data set of more than 23000 conformers in both low-spin (LS) and high-
spin (HS) states. This data set was generated to develop a neural network model that is …
spin (HS) states. This data set was generated to develop a neural network model that is …
How important is the amount of exact exchange for spin-state energy ordering in DFT? Case study of molybdenum carbide cluster, Mo4C2
J Hostaš, KO Pérez-Becerra, P Calaminici… - The Journal of …, 2023 - pubs.aip.org
Since the form of the exact functional in density functional theory is unknown, we must rely
on density functional approximations (DFAs). In the past, very promising results have been …
on density functional approximations (DFAs). In the past, very promising results have been …
Hydrogen dissociative adsorption on pipeline steels in high-pressure gaseous environments
Y Sun - 2024 - prism.ucalgary.ca
Hydrogen is acknowledged as a key player in energy transition and the pursuit of achieving
the net-zero target. Pipeline can serve as an ideal transportation method for H2 due to its …
the net-zero target. Pipeline can serve as an ideal transportation method for H2 due to its …