1-phenyl-2H,6H-imidazo[1,5-c]quinazoline-3,5-dione reacts with ethyl bromoacetate under mild conditions to give 2-(ethoxycarbonylmethyl)-1-phenyl-6H-imidazo[1,5-c]quinazoline-3,5-dione (MEPIQ) and next 2,6-bis(ethoxycarbonylmethyl)-1-phenylimidazo[1,5-c]quinazoline-3,5-dione (BEPIQ). The products were isolated at high yield and identified on the basis of IR, 1H- and 13C-NMR, UV spectroscopy, an...

Our dispersion-corrected DFT computations reveal key factors behind the intrinsic affinity of a DNA template-primer complex to select the correct nucleotide.

It is an understatement to say that the density functional theory (DFT) has strongly influenced the evolution of quantum chemistry during the past 15 years; the term “revolutionalized” is perhaps more appropriate. Based on the famous Hohenberg and Kohn theorems,1 DFT provided a sound basis for the development of computational strategies for obtaining information about the energetics, structure,...

In this paper, we extend the method in [5] to derive a class of quantum hydrodynamic models for the density-functional theory (DFT). The most popular implement of DFT is the Kohn-Sham equation, which transforms a many-particle interacting system into a fictitious non-interacting one-particle system. The Kohn-Sham equation is a non-linear Schrödinger equation, and the corresponding Wigner equati...

We report experimental implementation of discrete Fourier transformation(DFT) on a nuclear magnetic resonance(NMR) quantum computer. Experimental results agree with theoretical results. Using the pulse sequences we introduced, DFT can be realized on any L-bit quantum number in principle. PACS: 87.70.+c, 03.65.-w keywords: NMR; discrete Fourier tranform; experiment; simulation; Shor’s algorithm

Quantum mechanics can speed up a range of search applications over unsorted data. For example, imagine a phone directory containing N names arranged in completely random order. To find someone’s phone number with a probability of 50%, any classical algorithm (whether deterministic or probabilistic) will need to access the database a minimum of 0.5N times. Quantum mechanical systems can be in a ...

Recently synthesized industrially significant perovskites Cs3Cu2X5 (X=Cl,Br,I) are subjected to a density functional theory (DFT) investigation utilizing the CASTEP code. This study explores various physical features, including structural, optical, thermodynamic, elastic, mechanical, and electronic properties. There is strong correlation between optimized structure parameters existing experimen...

The FT-IR and Raman spectra of 4-Chloro-2-Fluroaniline (4C2FA) were measured. The fundamental vibrational frequencies and intensity of vibrational bands were evaluated using density functional theory (DFT) and standard B3LYP/6-311+G** basis set combination. The vibrational spectra were interpreted, with the aid of normal coordinate analysis based on a scaled quantum mechanical (SQM) force field...

We present the major features of a new implementation of a QM-MM method that uses the DFT code Siesta to treat the quantum mechanical subsystem and the AMBER force field to deal with the classical part. The computation of the electrostatic interaction has been completely revamped to treat periodic boundary conditions exactly, using a real-space grid that encompasses the whole system. Additional...

From extraction experiments and γ-activity measurements, the extraction constant corresponding to the equilibrium Na+(aq) + A-(aq) + 1(nb) left arrow over right arrow 1•Na+(nb) + A-(nb) taking place in the two-phase water-nitrobenzene system (A- = picrate, 1 = dibenzo-18-crown-6; aq = aqueous phase, nb = nitrobenzene phase) was evaluated as was log Kex (1•Na+, A-) = 1.7 ± 0.1. Further, the stab...