نتایج جستجو برای: self consistent reaction field scrf solvent
تعداد نتایج: 1956439 فیلتر نتایج به سال:
Interest in low-input alternative fairway turfs has increased because of restrictions. This study compared the volumetric soil water content (VSWC) and turf quality five under reduced irrigation low nitrogen. The main plots were ‘Epic’ strong creeping red fescue (Festuca rubra ssp. L., SCRF), ‘Vesper’ velvet bentgrass (Agrostis canina VBG), ‘Shark’ stolonifera CBG), ‘Diva’ Kentucky bluegrass (P...
The simplest variational method for treating electronic excited states, configuration interaction with single excitations (CIS), has been interfaced with the effective fragment potential (EFP) method to provide an effective and computationally efficient approach for studying the qualitative effects of solvents on the electronic spectra of molecules. Three different approaches for interfacing a ...
For single-file translocations of a charged macromolecule through a narrow pore, the crucial step of arrival of an end at the pore suffers from free energy barriers, arising from changes in intrachain electrostatic interaction, distribution of ionic clouds and solvent molecules, and conformational entropy of the chain. All contributing factors to the barrier in the initial stage of translocatio...
The double proton transfer reaction paths in AT and CG base pairs of DNA molecule are calculated the Complete Active Space Self-Consistent Field method compared with same Density Functional Theory B3LYP approximation approach. We found that an essential increase activation energy, which significantly reduces probability spontaneous mutations via transfer. There exist two transition points on si...
Solvent-induced shift of optical transition lines is traditionally described by the Lippert-McRae equation given in terms of the Onsager theory for dipole solvation. It splits the overall shift into the equilibrium solvation by induced dipoles and the reaction field by the permanent dipoles in equilibrium with the chromophore in the ground state. We have reconsidered this classical problem from...
Inwardly curved polymer brushes are present in cylindrical and spherical micelles or in membranes tubes and vesicles decorated with anchored polymers, and influence their stability. We consider such polymer brushes in good solvent and show that previous works, based on a self-similar concentric structure of the brush, are physically inconsistent. We use scaling laws to derive very simply the le...
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