In the present work, the quantum theoretical calculations of the molecular structure of the compound 2-(Cyclohexylamino)-2-oxo-1-(quinolin-4-yl)ethyl 4-Chlorobenzoate have been predicted using Density Functional Theory (DFT) in the gas phase. The geometry of the title structure was optimized by B3LYP/6-31+G* and HF/6-31+G* levels of theory. The theoretical 1H and 13C NMR chemical shift values o...

We discuss fundamental differences in electronic structure as reflected in one- and two-photon absorption spectra of semiconductor quantum dots and organic molecules by performing systematic experimental and theoretical studies of the size-dependent spectra of colloidal quantum dots. Quantum-chemical and effective-mass calculations are used to model the one- and two-photon absorption spectra an...

Quantum chemical calculations combined with statistical thermodynamic computations expose the electronic structure and high thermodynamic stability of Dy(2)@C(100), a D(5)-symmetric endohedral metallofullerene.

Several difurylperfluorocyclobutenes showing reversible photochromism were synthesized. In comparison to their cyclopentene homologues they show enhanced quantum yields for ring opening but reduced quantum yields for ring closure. X-ray structure analysis and quantum chemical calculations provide a conclusive explanation for such a behaviour.

The acidity and its effects on reactivity of Keggin-type heteropolycompounds were examined by catalytic probe reactions, microcalorimetry of ammonia sorption, and density functional quantum chemical calculations. Phosphotungstic, phosphomolybdic, silicotungstic, and silicomolybdic acids were used as model compounds. The specific rates of double-bond isomerization of both 1-butene and cis-2-bute...

The difficulty of simulating quantum systems, well known to quantum chemists, prompted the idea of quantum computation. One can avoid the steep scaling associated with the exact simulation of increasingly large quantum systems on conventional computers, by mapping the quantum system to another, more controllable one. In this review, we discuss to what extent the ideas in quantum computation, no...

Using semiempirical PM3 method, a comparative quantum chemical estimation has been carried out of the energy of articaine adsorption on the surfaces of the following composite materials: silica-anaesthetic, polymer-anaesthetic, and silica-polymer-anaesthetic. It has been found that adsorption on silica surface takes place due to electrostatic and nonspecific interactions. The data of quantum ch...

We introduce KiNetX, a fully automated meta-algorithm for the kinetic simulation and analysis of general (complex and noisy) chemical reaction networks with rigorous uncertainty control. It is designed to cope with method inherent errors in quantum chemical calculations on elementary reaction steps. We developed and implemented KiNetX to possess three features. First, KiNetX identifies and elim...

BACKGROUND We have previously reported on the relative cytotoxicity of a total of 38 1,2,3,4-tetrahydroisoquinoline derivatives against human oral squamous cell carcinoma cell lines and human normal oral cells, and the correlation between the cytotoxicity and 17 chemical descriptors. However, the correlation between the tumor-specificity of these compounds and the chemical descriptors has never...