Symmetry-Adapted Perturbation-Theory Interaction-Energy Decomposition for Hydrogen-Bonded and Stacking Structures

2008 ◽  
Vol 4 (6) ◽  
pp. 892-897 ◽  
Author(s):  
Hubert Cybulski ◽  
Joanna Sadlej
Keyword(s):  
Perturbation Theory ◽  
Interaction Energy ◽  
Energy Decomposition ◽  
Hydrogen Bonded

Theoretical study of hydrogen bonding interactions in substituted nitroxide radicals

2021 ◽  
Author(s):  
Thufail M. Ismail ◽  
Neetha Mohan ◽  
P. K. Sajith
Keyword(s):  
Hydrogen Bonding ◽  
Interaction Energy ◽  
Electrostatic Potential ◽  
Molecular Electrostatic Potential ◽  
Theoretical Study ◽  
Nitroxide Radicals ◽  
Hydrogen Bonding Interactions ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Interaction energy (Eint) of hydrogen bonded complexes of nitroxide radicals can be assessed in terms of the deepest minimum of molecular electrostatic potential (Vmin).

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
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