Rita Kakkar,* Preeti Chadha, and Deepshikha Verma Department of Chemistry, University of Delhi, Delhi-110 007, INDIA Abstract Motivation. Pyruvic acid occurs naturally in the body and is the end product of the metabolism of sugar and starch. Its thermal decarboxyation reaction is important as it prevents the build-up of lactic acid in the body due to excess of pyruvic acid. However, in spite of...

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...

Preliminary total cross section data for positron scattering on argon and krypton between 250 and 5000 eV are presented. A Ramsauer-type apparatus, previously used for electron-scattering measurements has been modified. To check for the convergence between electron and positron total cross sections, a semiempirical analysis has been applied. The analysis for argon indicates an asymptotic conver...

A semiempirical shell model mass equation applicable to superheavy elements up to Z = 126 is presented and shown to have a high predictive power. The equation is applied to the recently discovered superheavy nuclei 293 118 and 289 114 and their decay products. 269 Sg has been observed. The α-decay energies vary rather smoothly along the chain. If the above assignments are confirmed, and the dec...

The Acetaldimine-Vinylamine tautomeric system has been studied by employing the MNDO semiempirical method. The imine structure was found to be energetically favorable, as indicated by the calculated heats of formation, Gibbs free energy, LUMO and HOMO, and charges. The substitution of F, Cl, CN, CH3, CF3, NO2 and BH2 at the α-position was found to affect the geometrical parameters. F and Cl sub...

Abstract We present an extended validation of semi-analytical, semi-empirical covariance matrices for the two-point correlation function (2PCF) on simulated catalogs representative Luminous Red Galaxies (LRG) data collected during initial two months operations Stage-IV ground-based Dark Energy Spectroscopic Instrument (DESI). run pipeline multiple Zel’dovich (EZ) mock galaxy with corresponding ...

1,3-Dipolar cycloaddition of azomethine ylides derived from acenaphthylene-1,2-dione and 5methyl-benzo[b]-thiophene-2,3-dione with L-proline, thiazolidine-4-carboxylic acid and 1,2,3,4tetrahydroisoquinoline-3-carboxylic acid with various electron deficient dipolarophiles leads to the formation of novel spiroheterocycles having two or more chiral centers. Semiempirical studies have been performe...

In earlier studies (Gross and Seybold, Int J Quantum Chem, 2001, 85, 569; Gross et al., Int J Quantum Chem, 2002, 90, 445), it was shown that variations in several calculated quantum chemical charge and energy parameters were strongly correlated with the pKa variations in a set of substituted phenols. Here, we examine whether this approach can be extended to the pKas of a diverse set of more co...

Hydrocarhon free radicals play a very important role in many thermalchemistry processes. including combustion. petroleum and coal coking, coal liquefaction and pyrolysis. oil shale retorting, thermal stability of fuels as well as free rddiciij polymerization. To obtain heats of formation (AH",) of the radicals is very essential for the fundamental understanding of thermal chemistry and mechanis...