This is attributed to increased hydrogen bonding of the active site imidazolium N-H to the more basic amine leaving group as well as electrostatic destabilization of the transition state. A qualitative characterization of the transition state is presented in terms of a reaction coordinate diagram ...
This work establishes transition-path analysis as a powerful new tool for testing experimental reaction-coordinate quality.Keywords: reaction theory; reaction coordinate; transition state; energy landscape; force spectroscopy; optical tweezers 展开
Fig. 2. The ternary carbon allotropy phase diagram of confirmed and hypothetical allotropes and transitional forms of carbon (both mixed and intermediate) based on carbon valence bond hybridization. The diagram describes materials consisting of carbon in a single hybridization state (at the vertices)...
In wide (narrow) slits, the coiled state experiences more (less) confinement free energy, and hence the transition becomes easier (more difficult). In addition, we find that the transition becomes less sharp with the decreasing slit height. Here, the sharpness refers to the sensitivity of ...
Floral transition plays an important role in development, and proper time is necessary to improve the value of valuable ornamental trees. The molecular mechanisms of floral transition remain unknown in perennial woody plants. “Bairihua” is a type of C.
d Ribbon diagram of GP64 in the intermediate state; the coloring scheme is the same as in (c). Protomer A adopts an early intermediate state, while protomers B and C are almost in the prefusion conformation. Full size image Prefusion state structure of GP64 In the prefusion GP64, ...
The two types of Pt dimer complexes share a common feature due to the interacting 5dz2-5dz2 orbitals as the PtPt distance in the ground state allows, forming fully filled bonding dσ and autibonding dσ∗ orbitals, and thus the PtPt bond order is zero in the ground state. When the ...
a Venn diagram analysis of the number of DEGs between EF-Vb vs EF-Tb, EF-Tb vs EF-Rb and EF-Vb vs EF-Rb. EF-Vb, the data of vegetative buds from the EF variety; EF-Tb, the data of the transition buds from the EF variety; EF-Rb, the data of the reproduction buds from the...
Piezoceramics with nominal composition (0.97-x)K0.50Na0.50Nb0.965Sb0.035O3-0.03(Bi0.5Na0.5)0.9(Ga0.5Li0.5)0.1ZrO3-xBiFeO3(x = 0, 0.002, 0.004, 0.005, 0.006, 0.007 and 0.008) were synthesized using the solid-state reaction route. Raw chemicals Na2CO3(99.8%, Sinopharm, China), K2CO...
CaSiO3 and MgSiO3 perovskites are known to undergo solid-state crystal to amorphous transitions near ambient pressure when decompressed from their high-pressure stability fields. In order to elucidate the mechanistic aspects of this transition we have performed detailed molecular-dynamics simulations and ...