A quantitative structure activity relationship analysis was applied to a library of 51 benzylacetamide derivatives with anticonvulsant activity. The molecular structures of 51 compounds were optimized with the Semiempirical Method PM6 (Parametric Method-6) included in the MOPAC2009 software. The optimized structures of all the examined compounds were represented by 1497 DRAGON-type descriptors....

Among the alternatives of non–relativistic quantum mechanics (NRQM) there are those that give different predictions than quantum mechanics in yet–untested circumstances, while remaining compatible with current empirical findings. In order to test these predictions, one must isolate one’s system from environmental induced decoherence, which, on the standard view of NRQM, is the dynamical mechani...

Approximate electronic trial wave function taken as the antisymmetrized product of strictly localized geminals (APSLG) is implemented for semiempirical analysis of molecular electronic structure of “organic” compounds and for calculations of their heats of formation. This resulted in an O(N)-scaling method. Using the MINDO/3 form of the semiempirical Hamiltonian with reparameterized βAB values ...

Cyclodextrins are widely used nowadays in many fields, including therapeutic systems, due to their ability to form inclusion complexes with a wide variety of compounds. In this study we present a series of molecular dynamics (MD) simulations on β-cyclodextrin/propiconazole inclusion complexes in order to gain insights on the inclusion process. The data obtained from constraint-free molecular dy...

Dispersion interactions of the ground and resonantly excited states of Cu and Ag with a number of buffer gases are determined. The valence excitation spectrum was calculated by diagonalizing a semiempirical Hamiltonian in a large-dimension single-electron basis. The core made a significant contribution to the C6 and C8 dispersion coefficients for both copper and silver. Oscillator strengths and...

nowadays nmr spectroscopy becomes a powerful tool in chemistry because of the nmr chemical shifts. hartree–fock theory and the gauge-including atomic orbital (giao) methods are used in the calculation of 29si nmr chemical shifts of various silicate species in the silicate solution as initial components for zeolite synthesis both in gas and solution phase. calculations have been performed at geo...

Potential photoactivation of certain pharmaceuticals, cosmetic ingredients and natural products by sunlight (e.g., phenothiazines, arylsulfonamides, or coumarins) has to be considered early on in development in order to avoid serious adverse effects (for example phototoxic or photoallergic reactions). Current clinical trial registration guidelines (FDA May 2003 [1], EMEA Dec. 2002 [2]) recommen...

Hugh Everett III proposed his relative-state formulation of pure wave mechanics as a solution to the quantum measurement problem. He sought to address the theory’s determinate record and probability problems by showing that, while counterintuitive, pure wave mechanics was nevertheless empirically faithful and hence empirical acceptable. We will consider what Everett meant by empirical faithfuln...

A hierarchical, multi-scale computer model for the nucleation of nano-phase materials from the vapor phase is presented. The model utilizes full solutions to quantum mechanics cluster energy equations for sizes up to 10 atoms, and statistical rate theory for larger cluster sizes. Ab initio and semi-empirical quantum mechanics methods are used to investigate the energetics of Si and C clusters. ...

Hugh Everett III proposed his relative-state formulation of pure wave mechanics as a solution to the quantum measurement problem. He sought to address the theory’s determinate record and probability problems by showing that, while counterintuitive, pure wave mechanics was nevertheless empirically faithful and hence empirical acceptable. We will consider what Everett meant by empirical faithfuln...