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Natural bond orbital (NBO) and topological electron density analyses have been used to investigate the electronic structure of phosphazenes [N3P3R6] (R = H, F, Cl, Br, CH3, CF3, N(C2H4< ...
Most of the known self-assembly processes occur in solution, where nanosized objects interact each other forming new structures. Their real-time characterization in terms of the size and optical properties of these objects is vital for understanding those ...
In plane wave based electronic structure calcns. the interaction of core and valence electrons is usually represented by at. effective core potentials. They are constructed in such a way that the shape of the at. valence orbitals outside a certain core rad ...
We introduce a new quantum mechanics/mol. mechanics based method to drive electron transfer reactions. Our approach uses the dynamically restrained electrostatic potential derived charges of the quantum atoms as a reaction coordinate, and allows an estn. o ...
We introduce the notion of electronic enthalpy for first-principles structural and dynamical calculations of finite systems under pressure. An external pressure field is allowed to act directly on the electronic structure of the system studied via the grou ...
Located in the principal cells of the collecting duct, aquaporin-2 (AQP2) is responsible for the regulated water reabsorbtion in the kidney and is indispensable for the maintenance of body water balance. Disregulation or malfunctioning of AQP2 can lead to ...
Kinetics, products, and mechanistic aspects of reactions between free available chlorine (HOCI/OCI-), ciprofloxacin (CF), and enrofloxacin (EF) were extensively investigated to elucidate the behavior of fluoroquinolone antibacterial agents during water chl ...
We present a comprehensive first-principles study of the ballistic transport properties of low-dimensional nanostructures such as linear chains of atoms (Al, C) and carbon nanotubes in the presence of defects. An approach is introduced where quantum conduc ...
The effect of gamma radiation on the physical-chemical properties of sodium alginate Algimar has been investigated. Dilution viscometry, densitometry, and FTIR spectroscopy served to identify modifications. Decreasing intrinsic viscosities clearly revealed ...
Electronic states and solvation of Cu and Ag aqua ions are investigated by comparing the Cu2+ + e- -> Cu+ and Ag2+ + e- -> Ag+ redox reactions using d. functional-based computational methods. The coordination no. of aq. Cu2+ is found to fluctuate between 5 ...
