A new method for modelling spectator chemical groups in ab initio calculations: effective group potentials

2000 ◽  
Vol 104 (3-4) ◽  
pp. 174-178 ◽  
Author(s):  
Fabienne Alary ◽  
Romuald Poteau ◽  
Jean-Louis Heully ◽  
Jean-Claude Barthelat ◽  
Jean-Pierre Daudey
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
New Method ◽  
Effective Group ◽  
Chemical Groups

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 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>

Millimetre-wave and infrared spectroscopy of Br13 CN: anharmonic force field of cyanogen bromide from spectroscopic data and ab initio calculations

1997 ◽  
Vol 90 (3) ◽  
pp. 495-497
Author(s):  
CLAUDIO ESPOSTI ◽  
FILIPPO TAMASSIA ◽  
CRISTINA PUZZARINI ◽  
RICCARDO TARRONI ◽  
ZDENEK ZELINGER
Keyword(s):  
Infrared Spectroscopy ◽  
Force Field ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Spectroscopic Data ◽  
Cyanogen Bromide ◽  
Millimetre Wave ◽  
Anharmonic Force
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