ABSTRACT. Nonlinear optical (NLO) active guanidinium trichloroacetate (GTCA) crystal was synthesised and grown by using slow evaporation solution growth technique from mixed solvent. The characterized single X-ray diffraction (SXRD) powder (PXRD) analysis. Fourier transform infrared (FTIR) spectrum of GTCA recorded the frequency assignments various functional groups were compared with theoretic...

In this paper, new context of Chinese Remainder Theorem (CRT) based analysis of combinatorial sequence generators has been presented. CRT is exploited to establish fixed patterns in LFSR sequences and underlying cyclic structures of finite fields. New methodology of direct computations of DFT spectral points in higher finite fields from known DFT spectra points of smaller constituent fields is ...

The properties of nanodielectrics can be dominated by interfacial phenomena. This chapter reviews recent work performed using ab initio density functional theory (DFT) aimed at interfacial properties pertinent to dielectrics applications. We begin by providing an overview of the predictive power of modern DFT computations, followed by specific applications of these methods that could provide in...

Cluster and spin dynamics of a Sc(3)N@C(80)(CF(3))(2) derivative are studied by DFT in different charge states, from -3 to +1. For the neutral Sc(3)N@C(80)(CF(3))(2), static DFT computations of many cluster conformers as well as Born-Oppenheimer molecular dynamics (BOMD) show that addition of two CF(3) groups to Sc(3)N@C(80) significantly changes dynamics of the Sc(3)N cluster: instead of free ...

367 followed by addition which is completed in one clock unit time. The DFT is computed using a systolic cell described in [15]. For IBA-1 and IBA-2 the computation of the common connection polynomial is done by processing rows or columns serially. The computations of the connection polynomials for individual rows or columns in the case of Blahut's 2-D burst error correction are done concurrent...

Effective utilization of cache memories is a key factor in achieving high performance in computing the Discrete Fourier Transform (DFT). Most optimization techniques for computing the DFT rely on either modifying the computation and data access order or exploiting low level platform specific details, while keeping the data layout in memory static. In this paper, we propose a high level optimiza...

Density functional theory (DFT) was combined with solution of the Poisson equation for continuum dielectric media to compute accurate redox potentials for several mononuclear transition metal complexes (TMCs) involving iron, manganese, and nickel. Progress was achieved by altering the B3LYP DFT functional (B4(XQ3)LYP-approach) and supplementing it with an empirical correction term G(X) having t...

The photo-isomerization of o-acetylbenzaldehyde (oABA) in acetonitrile was studied by femto- and nanosecond transient absorption spectroscopy. Spectroscopic signatures are assigned with the aid of TD-DFT, TD-CAM-DFT and DFT-MRCI computations. The isomerization yields a lactone, 3-methylphthalide (3MP), with a quantum yield of 0.3 (30%). As evidenced by femtosecond stimulated Raman spectroscopy ...

This paper presents a compact structure of recursive discrete Fourier transform (RDFT) with prime factor (PF) and common factor (CF) algorithms to calculate variable-length DFT coefficients. Low-power optimizations in VLSI implementation are applied to the proposed RDFT design. In the algorithm, for 256-point DFT computation, the results show that the proposed method greatly reduces the number ...