This study investigates CurcH adsorption on the inner and outer surfaces of zigzag (13,0) and (16,0) CNTs and BNNTs using the Grimme Dispersion-corrected Density Functional Theory (DFT D3) method which more accurately describes weak interaction forces. Geometry optimization, adsorption energies, ...
, NL dispersion, which will significantly contribute. The authors should use more appropriate method...
, NL dispersion, which will significantly contribute. The authors should use more appropriate method...
The H-1 nuclear magnetic resonance (H-1 NMR) chemical shift of the complexes was studied using the Gauge-Including Atomic Orbital (GIAO) method and compared with experimental data. It has been shown that hydrogen bond energies from the QTAIM theory correlate well with the H-1 NMR chemical ...
Using the DFT-D method to describe dispersion interactions in systems of weakly-bonded Xe-aromatic molecules The optimum version of the DFT-D class of methods (BHHLYP-D2, 6-31G*) is chosen to describe binding in a Xe-phenol system with the aim of subsequent KM/MM ... NN Andriichenko...
The dispersion-core-potential corrected B3LYP-DCP method (Torres and DiLabio J. Phys. Chem. Lett. 2012, 3, 1738) is for the first time thoroughly assessed and compared with the B3LYP-NL (Hujo and Grimme J. Chem. Theory Comput. 2011, 7, 3866) and B3LYP-D3 (Grimme et al. J. Compu...
A climbing image nudged elastic band method for finding saddle points and minimum energy paths. J. Chem. Phys. 2000, 113, 9901–9904. [CrossRef] 57. Henkelman, G.; Jónsson, H. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points....
3. Computational Method 3.1. Models The Pd-Au alloy was constructed by replacing one Pd atom in the corner of an fcc Pd cell with an Au atom, in which the atom ratio of the alloy was Pd: Au = 3: 1. The lattice constant of the alloy was 4.028 Å after the optimization of the ...
The proposed method overcomes the shortcomings of FFT-based method such as sensitivity to noise and inaccurate performance in non-stationary environments. 针对基于傅里叶变换(FFT)的谐波分析方法易受噪声干扰和对暂态谐波处理精度差的缺点,提出了一种基于小波包变换的谐波分析算法。 更多例句>> 6) Fourier...
Poly(ethyleneimine) (PEI) microcapsules were prepared via the method of glutaraldehyde (GA)-mediated covalent layer-by-layer (LbL) assembly, which utilized... W Tong,C Gao,Helmuth Mhwald - 《Polymers for Advanced Technologies》 被引量: 61发表: 2010年 ...