scholarly journals Explicitly correlated intermolecular distances and interaction energies of hydrogen bonded complexes

2009 ◽  
Vol 131 (3) ◽  
pp. 034307 ◽  
Author(s):  
Joseph R. Lane ◽  
Henrik G. Kjaergaard
Keyword(s):  
Interaction Energies ◽  
Explicitly Correlated ◽  
Intermolecular Distances ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Low cost prediction of relative stabilities of hydrogen bonded complexes from atomic multipole moments for overly short intermolecular distances

2013 ◽  
Vol 34 (21) ◽  
pp. 1797-1799 ◽  
Author(s):  
Wiktor Beker ◽  
Karol M. Langner ◽  
Edyta Dyguda-Kazimierowicz ◽  
Mikołaj Feliks ◽  
W. Andrzej Sokalski
Keyword(s):  
Low Cost ◽  
Multipole Moments ◽  
Cost Prediction ◽  
Relative Stabilities ◽  
Intermolecular Distances ◽  
Bonded Complexes ◽  
Hydrogen Bonded

Rapid evaluation of the interaction energies for carbohydrate-containing hydrogen-bonded complexes via the polarizable dipole–dipole interaction model combined with NBO or AM1 charge

RSC Advances ◽  
2015 ◽  
Vol 5 (9) ◽  
pp. 6452-6461 ◽  
Author(s):  
Jiao-Jiao Hao ◽  
Chang-Sheng Wang
Keyword(s):  
Hydrogen Bond ◽  
Interaction Model ◽  
Dipole Interaction ◽  
Rapid Evaluation ◽  
Interaction Energies ◽  
Bonded Complexes ◽  
Hydrogen Bonded

The polarizable dipole–dipole interaction model has been developed to rapidly and accurately estimate the hydrogen bond distances and interaction energies for carbohydrate-containing hydrogen-bonded complexes.

Rapid evaluation of the interaction energies for O–H···O hydrogen-bonded complexes

2014 ◽  
Vol 133 (8) ◽  
Author(s):  
Jiao-Jiao Hao ◽  
Shu-Shi Li ◽  
Xiao-Nan Jiang ◽  
Xiao-Lei Li ◽  
Chang-Sheng Wang
Keyword(s):  
Rapid Evaluation ◽  
Interaction Energies ◽  
Bonded Complexes ◽  
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).

Hydrogen‐Bonded Complexes of Star Polymers

2021 ◽  
pp. 2100097
Author(s):  
Aliaksei Aliakseyeu ◽  
Elena E. Dormidontova ◽  
Svetlana A. Sukhishvili
Keyword(s):  
Star Polymers ◽  
Bonded Complexes ◽  
Hydrogen Bonded
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