Chemical Assignment of Symmetry-Adapted Perturbation Theory Interaction Energy Components: The Functional-Group SAPT Partition

2014 ◽  
Vol 10 (10) ◽  
pp. 4417-4431 ◽  
Author(s):  
Robert M. Parrish ◽  
Trent M. Parker ◽  
C. David Sherrill
Keyword(s):  
Perturbation Theory ◽  
Interaction Energy ◽  
Functional Group ◽  
Energy Components

On the applicability of functional-group symmetry-adapted perturbation theory and other partitioning models for chiral recognition – the case of popular drug molecules interacting with chiral phases

2019 ◽  
Vol 21 (40) ◽  
pp. 22491-22510
Author(s):  
Michał Chojecki ◽  
Dorota Rutkowska-Zbik ◽  
Tatiana Korona
Keyword(s):  
Perturbation Theory ◽  
Interaction Energy ◽  
Chiral Recognition ◽  
Functional Group ◽  
Chiral Discrimination ◽  
Group Symmetry ◽  
Intermolecular Interaction Energy ◽  
Drug Molecules ◽  
Chiral Phases ◽  
Interacting Quantum Atoms

The F-SAPT partitioning of the intermolecular interaction energy, supported with the Interacting-Quantum-Atoms analysis, is a powerful tool for studies of the origin of chiral discrimination within diastereoisomeric complexes of the RR and RS types.

The Spherical Expansion of H2Dimer Interaction Energy by Double Symmetry-Adapted Perturbation Theory

1994 ◽  
Vol 12 (3-6) ◽  
pp. 291-298 ◽  
Author(s):  
Masanori Tachikawa ◽  
Kazunari Suzuki ◽  
Kaoru Iguchi ◽  
Tomoo Miyazaki
Keyword(s):  
Perturbation Theory ◽  
Interaction Energy ◽  
Spherical Expansion ◽  
Double Symmetry
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