Equilibrium 2H/1H fractionations in organic molecules: I. Experimental calibration of ab initio calculations

2009 ◽  
Vol 73 (23) ◽  
pp. 7060-7075 ◽  
Author(s):  
Ying Wang ◽  
Alex L. Sessions ◽  
Robert J. Nielsen ◽  
William A. Goddard
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Organic Molecules ◽  
Experimental Calibration

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>

CNDO/2 Calculations for Organohalides

1986 ◽  
Vol 39 (2) ◽  
pp. 233 ◽  
Author(s):  
TH Spurling ◽  
DA Winkler
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Orbital ◽  
Organic Molecules ◽  
Molecular Orbital Calculations ◽  
Semiempirical Molecular Orbital

A CNDO/2 parameterization for performing semiempirical molecular orbital calculations for organic molecules containing bromine and iodine is presented; the results are superior to those from other parameterizations, and generally agree with ab initio calculations and experiment.

Ab initio calculations of polarizabilities and second hyperpolarizabilities in organic molecules with extended .pi.-electron conjugation

1989 ◽  
Vol 93 (20) ◽  
pp. 7120-7130 ◽  
Author(s):  
Pratibha Chopra ◽  
Louis Carlacci ◽  
Harry F. King ◽  
Paras N. Prasad
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Organic Molecules

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>

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