Ab initio calculations of the quantum mechanical hydrogen exchange coupling in the [(C5H5)Ir(PH3)H3]+ complex

1993 ◽  
Vol 115 (13) ◽  
pp. 5861-5862 ◽  
Author(s):  
Abdellah Jarid ◽  
Miquel Moreno ◽  
Agusti Lledos ◽  
Jose M. Lluch ◽  
Juan Bertran
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Exchange Coupling ◽  
Hydrogen Exchange ◽  
Quantum Mechanical

Quantum Mechanical Hydrogen Exchange Coupling in [(C5H5)Ir(L)H3]+ Complexes (L = PH3, CO). A Combined ab Initio/Tunneling Dynamics Study

1995 ◽  
Vol 117 (3) ◽  
pp. 1069-1075 ◽  
Author(s):  
Abdellah Jarid ◽  
Miquel Moreno ◽  
Agusti Lledos ◽  
Jose M. Lluch ◽  
Juan Bertran
Keyword(s):  
Ab Initio ◽  
Exchange Coupling ◽  
Hydrogen Exchange ◽  
Quantum Mechanical ◽  
Tunneling Dynamics

scholarly journals Regio-Selectivity Prediction with a Machine-Learned Reaction Representation and On-the-Fly Quantum Mechanical Descriptors

2020 ◽  
Author(s):  
Yanfei Guan ◽  
Connor Coley ◽  
Haoyang wu ◽  
Duminda Ranasinghe ◽  
esther heid ◽  
...  
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Organic Molecules ◽  
New Method ◽  
Quantum Mechanical ◽  
Substitution Reactions ◽  
Reactivity Descriptor ◽  
Constrained Model

<div> <div> <div> <p>We introduce a new method that combines machine-learned reaction representation with selected quantum mechanical descriptors to predict regio-selectivity in general substitution reactions. We construct a reactivity descriptor database based on ab initio calculations of 130k organic molecules, and train a multi-task constrained model to calculate demanded descriptors on-the-fly. </p> </div> </div> </div>

Ab-initio calculations of the interlayer exchange coupling in Co/Cu

1996 ◽  
Vol 156 (1-3) ◽  
pp. 229-230
Author(s):  
P. Lang ◽  
L. Nordström ◽  
K. Wilderberger ◽  
R. Zeller ◽  
P.H. Dederichs
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Exchange Coupling ◽  
Interlayer Exchange Coupling ◽  
Interlayer Exchange

Ab initio calculations of the interlayer exchange coupling of Fe-/Co-/Ni-layers in Cu(100)

1997 ◽  
Vol 165 (1-3) ◽  
pp. 454-457 ◽  
Author(s):  
K. Wildberger ◽  
P. Lang ◽  
L. Nordström ◽  
R. Zeller ◽  
P.H. Dederichs
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Exchange Coupling ◽  
Interlayer Exchange Coupling ◽  
Interlayer Exchange
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