current researches have showed that n3, n5-diaryl-2, 6-dimethyl -1, 4-dihydropyrine-3, 5- dicarboxamide analogues demonstrate notable anti-tubercular activity. in this study, hantzsch condensation was used to design and synthesize new analogues of dihydropyridine (dhp). different diary carboxamides were inserted at positions 3 and 5 of the dhp ring. 4(5)-chloro-2-ethyl-5(4)-imidazolyl moiety wa...

A partial charge database was constructed for 117 molecules. The actual database contains Mulliken, natural population analysis, and stockholder atomic charges calculated from the HF/6-31G(d) or HF/6-311þG(2d,p) wavefuntions. The MP2/631G(d), B3LYP/6-31G(d), or HF/6-31G(d) equilibrium geometries were used for these calculations. The database also contains the corresponding total energies calcul...

Atomic partial charges for use in traditional force fields for biomolecular simulation are often fit to the electrostatic potentials of small molecules and, hence, neglect large-scale electronic polarization. On the other hand, recent advances in atoms-in-molecule charge derivation schemes show promise for use in flexible force fields but are limited in size by the underlying quantum mechanical...

From recent charge exchange measurements in the extreme forward direction, an independent and precise determination of the pion nucleon coupling constant is possible. This determination has reopened the debate on the value of this fundamental coupling constant of nuclear physics. Precise measurements of charge exchange observables at forward angles below 900 MeV/c would also give a better under...

Abstract There is hardly a generic connection between the partial atomic charges, useful concept in chemistry, and “fractionalization” of electron accomplished under extreme experimental conditions solid samples. Nonetheless, there relationship on philosophical level. no information who first introduced charges chemistry. In contrast, physicists whose experiment turned into excitations carrying...

We have calculated partial final-state resolved radiative recombination (RR) rate coefficients from the initial ground and metastable levels of all elements up to and including Zn, plus Kr, Mo, and Xe, for all isoelectronic sequences up to Na-like forming Mg-like. The data are archived according to the Atomic Data and Analysis Structure (ADAS) data class adf48, which spans a temperature range o...

The energy-loss straggling of partially ionized heavy ions is determined by the stochastic fluctuations of the energy loss in atomic collisions remaining in a fixed charge state, (collisional straggling) and by the influence of charge-state fluctuations (charge-exchange straggling) [1, 2]. Besides the charge-changing cross sections the charge-exchange straggling depends critically on the differ...

The Gibbs energy of hydration is an important quantity to understand the molecular behavior in aqueous systems at constant temperature and pressure. In this work we review the performance of some popular force fields, namely TraPPE, OPLS-AA and Gromos, in reproducing the experimental Gibbs energies of hydration of several alkyl-aromatic compounds--benzene, mono-, di- and tri-substituted alkylbe...

the molecular geometry of complex of adenine with 8 water molecules was calculated with hartree-fock (hf). the standard 6-31g(d) basis set has been employed. the existence of c-h…o hydrogen bonds between the water molecules and the hydrophobic part of nucleobase is stablished. we optimized structures and computed interaction energies of all complexes of adenine with water molecules step by step...