Molecular model studies based on ab initio calculations of nucleophilic and electrophilic addition-substitution reactions focused on carbon-halogen compounds

2011 ◽  
Vol 111 (15) ◽  
pp. 4472-4482 ◽  
Author(s):  
Henk M. Buck
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Model ◽  
Electrophilic Addition ◽  
Substitution Reactions ◽  
Model Studies ◽  
Halogen Compounds

Ab initio calculations on large molecules using molecular fragments. Lincomycin model studies

1974 ◽  
Vol 17 (6) ◽  
pp. 583-590 ◽  
Author(s):  
Lester L. Shipman ◽  
Ralph E. Christoffersen ◽  
B. Vernon Cheney
Keyword(s):  
Ab Initio Calculations ◽  
Ab Initio ◽  
Molecular Fragments ◽  
Large Molecules ◽  
Model Studies

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>

An extended DFTB-CI model for charge-transfer excited states in cationic molecular clusters: model studies versus ab initio calculations in small PAH clusters

2016 ◽  
Vol 18 (5) ◽  
pp. 3545-3557 ◽  
Author(s):  
Léo Dontot ◽  
Nicolas Suaud ◽  
Mathias Rapacioli ◽  
Fernand Spiegelman
Keyword(s):  
Charge Transfer ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Excited States ◽  
Configuration Interaction ◽  
Density Functional ◽  
Tight Binding ◽  
Molecular Clusters ◽  
Molecular Cluster ◽  
Model Studies

We present an extension of the constrained density functional tight binding scheme combined with configuration interaction (DFTB-CI) to efficiently compute excited states of molecular cluster cations.

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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