Perturbation theory calculations of intermolecular interaction energies

1991 ◽  
Vol 40 (S18) ◽  
pp. 23-36 ◽  
Author(s):  
Krzysztof Szalewicz ◽  
Bogumi? Jeziorski ◽  
Stanis?Aw Rybak
Keyword(s):  
Perturbation Theory ◽  
Intermolecular Interaction ◽  
Interaction Energies

Approaches for machine learning intermolecular interaction energies and application to energy components from symmetry adapted perturbation theory

2020 ◽  
Vol 152 (7) ◽  
pp. 074103 ◽  
Author(s):  
Derek P. Metcalf ◽  
Alexios Koutsoukas ◽  
Steven A. Spronk ◽  
Brian L. Claus ◽  
Deborah A. Loughney ◽  
...  
Keyword(s):  
Machine Learning ◽  
Perturbation Theory ◽  
Intermolecular Interaction ◽  
Interaction Energies ◽  
Energy Components

scholarly journals Intermolecular interaction energies in transition metal coordination compounds

CrystEngComm ◽  
2015 ◽  
Vol 17 (48) ◽  
pp. 9300-9310 ◽  
Author(s):  
Andrew G. P. Maloney ◽  
Peter A. Wood ◽  
Simon Parsons
Keyword(s):  
Transition Metal ◽  
Transition Metals ◽  
Crystal Structures ◽  
Intermolecular Interaction ◽  
Coordination Compounds ◽  
Metal Coordination ◽  
Interaction Energies

The PIXEL method has been parameterised and validated for transition metals, extending its applicability from ~40% to ~85% of all published crystal structures.

Stacked and H-Bonded Cytosine Dimers. Analysis of the Intermolecular Interaction Energies by Parallel Quantum Chemistry and Polarizable Molecular Mechanics.

2015 ◽  
Vol 119 (30) ◽  
pp. 9477-9495 ◽  
Author(s):  
Nohad Gresh ◽  
Judit E. Sponer ◽  
Mike Devereux ◽  
Konstantinos Gkionis ◽  
Benoit de Courcy ◽  
...  
Keyword(s):  
Quantum Chemistry ◽  
Molecular Mechanics ◽  
Intermolecular Interaction ◽  
Interaction Energies
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