Furthermore, fragment molecular orbit (FMO) and the Pair Interaction Energy Decomposition Analysis (PIEDA) were carefully interrogated. These types of analyses included the inter fragment interaction energy (IFIE), like the electrostatic (ES), exchange repulsion (EX), charge-transfer and mixing term...
The strong interaction effects of isospin- and spin-dependent nucleon-nucleon correlations observed in many-body calculations are interpreted in terms of a... GA Miller - 《Physical Review C》 被引量: 17发表: 2003年 Isospin violation in theπNsystem at low energies The low-energy πN inter...
This fact is caused by a slightly changed interaction between constituent molecules in the 1 : 2 complex in comparison with the 1 : 1 complex as well as by the interaction between benzene molecules in the 1 : 2 complex which is missing in the 1 : 1 complex. Preliminary CIS/6-31G* ...
Finally, the fragment molecular orbitals with pair interaction energy decomposition analysis (FMO/PIEDA) scheme was used to estimate the binding energies of L鈥揜 complexes. We found that a strong salt bridge with D3.32 initiates the inhibition of the dopamine D4 receptor. This interaction also ...