Symmetry-adapted perturbation theory interaction energy decomposition for H2CY-XF (Y=O, S, Se; X=H, Li, Cl) complex

2012 ◽  
Vol 991 ◽  
pp. 88-92 ◽  
Author(s):  
Qingfu Ban ◽  
Ran Li ◽  
Qingzhong Li ◽  
Wenzuo Li ◽  
Jianbo Cheng
Keyword(s):  
Perturbation Theory ◽  
Interaction Energy ◽  
Energy Decomposition

scholarly journals Energy decomposition analysis approaches and their evaluation on prototypical protein–drug interaction patterns

2015 ◽  
Vol 44 (10) ◽  
pp. 3177-3211 ◽  
Author(s):  
Maximillian J. S. Phipps ◽  
Thomas Fox ◽  
Christofer S. Tautermann ◽  
Chris-Kriton Skylaris
Keyword(s):  
Drug Interaction ◽  
Charge Transfer ◽  
Interaction Energy ◽  
Decomposition Analysis ◽  
Energy Decomposition Analysis ◽  
Chemical Components ◽  
Protein Drug ◽  
Interaction Patterns ◽  
Energy Decomposition

The partitioning of the interaction energy into chemical components such as electrostatics, polarization, and charge transfer is possible with energy decomposition analysis approaches. We review and evaluate these for biomolecular applications.

Implementation of the interacting quantum atoms energy decomposition with the CASPT2 method

2021 ◽  
Author(s):  
Jesús Jara-Cortés ◽  
Edith Leal-Sánchez ◽  
Evelio Francisco ◽  
Jose A. Perez-Pimienta ◽  
Ángel Martín Pendás ◽  
...  
Keyword(s):  
Perturbation Theory ◽  
Real Space ◽  
Order Perturbation ◽  
Order Perturbation Theory ◽  
Energy Decomposition ◽  
Complete Active Space ◽  
Active Space ◽  
Decomposition Scheme ◽  
Interacting Quantum Atoms ◽  
Second Order Perturbation Theory

We present an implementation of the interacting quantum atoms energy decomposition scheme (IQA) with the complete active space second-order perturbation theory (CASPT2). This combination yields a real-space interpretation tool with...

Hydration Effect on Amide I Infrared Bands in Water: An Interpretation Based on an Interaction Energy Decomposition Scheme

2014 ◽  
Vol 119 (29) ◽  
pp. 9056-9067 ◽  
Author(s):  
Marwa H. Farag ◽  
Manuel F. Ruiz-López ◽  
Adolfo Bastida ◽  
Gérald Monard ◽  
Francesca Ingrosso
Keyword(s):  
Interaction Energy ◽  
Energy Decomposition ◽  
Decomposition Scheme ◽  
Hydration Effect

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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