Interaction energy calculationsthioglycoluril clipphenol derivativesDFT calculationsTheoretical calculations were carried out to determine the interaction energy between a thioglycoluril, TGL, as a host molecular clip, and phenol derivatives as the guest molecules (hostguest complex, 1OH-XH). The ...
We will finish this paragraph by stating that the promising and very frequently used density functional theory (DFT) [6] is not generally applicable for molecular complexes. The reason for this is that it does not cover the intersystem correlation interaction energy, approximately equivalent to the...
Density functional theory (DFT) optimized structures at the B3LYP/6–311 G(d,p) level are compared with the experimentally determined mol­ecular structure in the solid state. The HOMO–LUMO behaviour was elucidated to determine the energy gap. 展开 ...
ABSTRACT. Pair interaction energy decomposition analysis in the fragment molecular orbital (FMO) method is extended to treat density functional theory (DFT) and density-functional tight- binding (DFTB). Fluctuations of energy contributions are obtained from molecular dynamics simulations. Interactions at...
QM calculations can determine accurately the interaction energy between molecules and furthermore evaluate the stability of the formed structure. In previous works, density functional theory (DFT) calculations have been used to investigate the driving forces and structure of asphaltene aggregates. Alvarez...
Self-interaction error (SIE)顾名思义就是电子自己和自己相互作用产生的误差，DFT框架下把多电子体系的...
Cl2 complex was studied using ab initio post-Hartree-Fock theory at the MP2 and MP4 levels and, for comparison, the DFT method with 6-311G(2d), 6-311 + G(2d), and Sadlej's medium-size polarized (MSPBS) basis sets. A potential energy search recovered a planar minimum-energy ...
also the MP2C interaction energies were investigated. As it was noticed by Hesselmann19,20,21, MP2C fixes the main error in supermolecular MP2 interaction energy which is incorrect dispersion contribution, introducing the time-dependent DFT coupled dispersion energy\(E_{disp}^{TDDFT}\)in place...
Cation-蟺 interaction of alkali metal ions with C24 fullerene: a DFT study Using first principle calculations, we investigated cation-蟺 interactions between alkali cations (Li+, Na+, and K+) and pristine C24 or doped fullerenes o... M Moradi,AA Peyghan,Z Bagheri,... 被引量: 0发表: 20...
In the presence of water, the adsorption energy of chloride diminishes by about 1 eV compared to the case in vacuum. The activation barrier for chloride desorption was found to be 0.8 eV. Simulations of the deposition of copper atoms on a Cl-covered copper surface revealed that Cl atoms are...