Pinaki Chaudhury

TL;DR: Numerical investigations using DFT and AIM calculations lead to a conclusion that the two step strategy of α-insertion followed by subsequent oxidative addition is the preferred one for hydrogenation of η5-(C5H5)2Ta(H)=CH2.

TL;DR: In this paper, the adaptive mutation simulated annealing (AMSA) search strategy was used to explore quantum chemical potential energy to find structures for clusters for n up to 8, and the evaluated structures were then further refined at higher levels of theories to get more accurate values of IR frequencies, interaction energy (IE), solvation energy (SE) and vertical detachment energy (VDE).

TL;DR: In this article, the authors analyzed the mechanism of information transduction in a simple one-step signaling cascade, where mutual information between the input and the output characterizes the channel capacity, and the Fano factor of the output gives a clear idea of how internal and external fluctuations assemble at the output level.

TL;DR: A variational recipe in a finite basis has been invoked in one of the strategies leading to a matrix eigenvalue problem that has been solved by GA with simultaneous optimization of the basis.

TL;DR: It is shown that the integrated fluxes obtained along the targeted dissociating channel is larger with the optimized pulse than with the unoptimized one and the flux ratios are also more impressive with the optimization pulse.