Quantum mechanical ab initio calculations of the surface structure of crystalline lithium hydride

1976 ◽  
Vol 78 (1) ◽  
pp. 183-189 ◽  
Author(s):  
W. Schulz ◽  
W. Gründler
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Surface Structure ◽  
Lithium Hydride ◽  
Quantum Mechanical

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>

scholarly journals Surface Structure of CdSe Nanorods Revealed by Combined X-ray Absorption Fine Structure Measurements and ab Initio Calculations

2007 ◽  
Vol 111 (1) ◽  
pp. 75-79 ◽  
Author(s):  
Deborah M. Aruguete ◽  
Matthew A. Marcus ◽  
Liang-shi Li ◽  
Andrew Williamson ◽  
Sirine Fakra ◽  
...  
Keyword(s):  
Fine Structure ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Surface Structure ◽  
X Ray ◽  
Absorption Fine ◽  
X Ray Absorption ◽  
Cdse Nanorods

Ab initio calculations of MgF2 (001) and (011) surface structure

2010 ◽  
Vol 405 (8) ◽  
pp. 2125-2127 ◽  
Author(s):  
A.F. Vassilyeva ◽  
R.I. Eglitis ◽  
E.A. Kotomin ◽  
A.K. Dauletbekova
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Surface Structure

Ab Initio Calculations for the BaTiO 3 (001) Surface Structure

2004 ◽  
Vol 21 (5) ◽  
pp. 825-828 ◽  
Author(s):  
Xue Xu-Yan ◽  
Wang Chun-Lei ◽  
Zhong Wei-Lie
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Surface Structure

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
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