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111.
Journal of Computer-Aided Molecular Design - Accurate predictions of acid dissociation constants are essential to rational molecular design in the pharmaceutical industry and elsewhere. There has... 相似文献
112.
Farsi R. Mohammadi M. K. Saghanezhad S. J. 《Russian Journal of Organic Chemistry》2021,57(12):2002-2009
Russian Journal of Organic Chemistry - Herein, we report the sulfonamide-functionalized covalent organic framework (COF-SO3H), prepared by condensation of melamine and terephthalaldehyde and... 相似文献
113.
Leal Allan M. M. Kyas Svetlana Kulik Dmitrii A. Saar Martin O. 《Transport in Porous Media》2020,133(2):205-206
Transport in Porous Media - In the original publication of the article, Table 2 was published incorrectly. 相似文献
114.
The biodegradability of phtalic acid esters in marine and freshwater environments was characterized by their binding free energy with corresponding degrading enzymes. According to comprehensive biodegradation effects weights, the binding free energy values were converted into dimensionless efficacy coefficient using ratio normalization method. Then, considering comprehensive dual biodegradation effects value and the structural parameters of PAEs in both marine and freshwater environments, a 3D-QSAR pharmacophore model was constructed, five PAE derivatives (DBP−COOH, DBP−CHO, DBP−OH, DINP−NH2, and DINP−NO2) were screened out based on their environmental friendliness, functionality and stability. The prediction of biodegradation effects on five PAE derivatives by biodegradation models in marine and freshwater environment increased by 15.90 %, 15.84 %, 27.21 %, 12.33 %, and 8.32 %, and 21.57 %, 15.21 %, 20.99 %, 15.10 %, and 9.74 %, respectively. By simulating the photodegradation path of the PAE derivative molecular, it was found that DBP−OH can generate .OH and provides free radicals for the photodegradation of microplastics in the environment. 相似文献
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Terahertz(THz) wave emission from argon atom in a two-color laser pulses is studied numerically by solving the one-dimensional(1D) time-dependent Schr ¨odinger equation. The THz spectra we obtained include both discontinuous and continuum ones. By using the special basis functions that we previously proposed, our analysis points out that the discontinuous and continuum parts are contributed by bound–bound and continuum–continuum transition of atomic energy levels. Although the atomic wave function is strongly dressed during the interaction with laser fields, our identification for the discontinuous part of the THz wave shows that the transition between highly excited bound states can still be well described by the field-free basis function in the tunneling ionization regime. 相似文献