Density Functional Theory Study on Hydrogen Bonding Interaction of Catechin-(H2O)n
β Scribed by Feng Hu; Ying Zhang; Hong Zhang; Laicai Li; Anmin Tian
- Publisher
- John Wiley and Sons
- Year
- 2010
- Tongue
- English
- Weight
- 272 KB
- Volume
- 28
- Category
- Article
- ISSN
- 0256-7660
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π SIMILAR VOLUMES
The method of localized charge distributions is used to analyze the difference in hydrogen-bond strength between H O ΠΈΠΈΠΈ HOH and H O ΠΈΠΈΠΈ HF in terms of 2 2 the competition between the electronic kinetic energy and the potential energy. The main source of the difference is a relatively larger decrea
## Abstract In this work, the timeβdependent density functional theory (TDDFT) method was carried out to investigate the hydrogenβbonded intramolecular chargeβtransfer excited state of 2β(4β²β__N__,__N__βdimethylaminophenyl)imidazo[4,5β__b__]pyridine (DMAPIP) in methanol (MeOH) solvent. All the geom
Balint Kurti's Fourier grid Hamiltonian method is employed to obtain the molecular wave function and equilibrium bond length for H 2 and HF molecules. The density functional theory parameter, namely, the chemical hardness (Ξ·) value, was determined for some diatomic hydride molecules using this wave