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We investigate the excited-state decay processes for the 3-(2-cyano-2- phenylethenyl-Z)-NH-indole (CPEI) in the solid phase through combined quantum mechanics and molecular mechanics (QM/MM) and vibration correlation formalisms for radiative and nonradiative decay rates, coupled with time-dependent density functional theory (TDDFT). By comparing the(More)
In general, optical emission in the solid-state is red-shifted with respect to the solution phase. A series of recently synthesized compounds exhibits aggregation induced blue-shifted emission (AIBSE) phenomena. By employing a polarizable continuum model (PCM) and a hybrid quantum mechanics/molecular mechanics (QM/MM) approach, we investigate the(More)
In this paper, the transmission line theory is utilized to characterize the metamaterials comprising of microscopic elements of a periodic array, specifically, the traditional split-ring resonators (SRRs), as an example. The bianisotropic property of the metamaterials is characterized in a new way different from the existing wave methods. As evident from(More)
Scalar replacement is a transformation that replaces references to arrays with sequences of scalar temporaries to effect register allocation of array values. Scalar replacement algori thms with varying degrees of power have been proposed [1, 2, 3]. However, no study has been done to show what degree of power is necessary in practice. Are simple algorithms(More)
There have been intensive studies on the newly discovered phenomena called aggregation induced emission (AIE), in contrast to the conventional aggregation quenching. Through combined quantum mechanics and molecular mechanics computations, we have investigated the aggregation effects on the excited state decays, both via radiative and nonradiative routes,(More)
This study establishes the relationship between the graphene oxide (GO) colloidal behavior and the co-adsorption of Cd(II) and phosphate (P(V)) on GO. Results reveal that the interactions among GO, Cd(II), and P(V) exhibit a significant dependence on solution chemistry and addition sequences and that these interactions subsequently affect the GO colloidal(More)
Register allocation is a vital stage in compiler optimization. It greatly impacts the effectiveness of other compiler optimization techniques. Graph coloring is the commonly used mechanism for register allocation. Since graph coloring is an NP-complete problem, heuristics are needed to find a practical solution. Several heuristics are available that perform(More)
The unique importance of the cyclopropenylidene molecule conveys significance to its low-lying isomers. Eleven low-lying electronic triplet stationary points as well as the two lowest singlet structures of C(3)H(2) have been systematically investigated. This research used coupled cluster (CC) methods with single and double excitations and perturbative(More)
Aggregation-induced emission (AIE) has been harnessed in many systems through the principle of restriction of intramolecular rotations (RIR) based on mechanistic understanding from archetypal AIE molecules such as tetraphenylethene (TPE). However, as the family of AIE-active molecules grows, the RIR model cannot fully explain some AIE phenomena. Here, we(More)
Nine electronic singlet state structures of Si(2)CH(2) have been systematically investigated by high level theoretical methods. This research employed coupled cluster (CC) methods with single and double excitations (CCSD) and CCSD with perturbative triple excitations [CCSD(T)] using the correlation-consistent polarized valence cc-pVXZ/cc-pV(X+d)Z (X = D, T,(More)