Pyrazine derivatives are important class of compounds with diverse biological and cytotoxic activities and clinical applications. In this study, B3 p 86 / 6 – 31 + + G * was used to compute and map the molecular surface electrostatic potentials of a group of substituted amides of pyrazine-2-carboxylic acids to identify common features related to their subsequent cytotoxicities. Several statisti...

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...

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An ab initio based theoretical approach to describe nonequilibrium many-body effects in molecular transport is developed. We introduce a basis of localized molecular orbitals and formulate the many-body model in this basis. In particular, the Hubbard-Anderson Hamiltonian is derived for single-molecule junctions with intermediate coupling to the leads. As an example we consider a benzenedithiol ...

Landé factor Happ applied magnetic field (vector) Happ applied magnetic field (magnitude) Hm molecular field J exchange integral J total angular momentum k0 propagation vector l orbital quantum number l orbital momentum L orbital momentum L Langevin function m magnetic quantum number m0 measured magnetic moment at 0 K m magnetic moment ml orbital moment ms spin moment mz projection of m along H...

By collision-energy/electron-energy-resolved 2D Penning ionization electron spectroscopy as well as by theoretical calculations of the collisional ionization dynamics, the outer shape of molecular orbitals for ionization to X(Σ) and A(Π) states of CO was sensitively probed, and the anisotropy of the interaction between He*(2S) and CO was determined. Ionization to the B(Σ) state of CO was assign...