Accurate modeling of the molecular environment is critical in condensed phase simulations of chemical reactions. Conventional quantum mechanical/molecular mechanical (QM/MM) simulations traditionally model non-electrostatic non-bonded interactions through an empirical Lennard-Jones (LJ) potential which, in violation of intuitive chemical principles, is bereft of any explicit coupling to an atom...

Determining covalent and charge-transfer contributions to bonding in solution has remained an experimental challenge. Here, the quenching of fluorescence decay channels as expressed in dips in the L-edge X-ray spectra of solvated 3d transition-metal ions and complexes was reported as a probe. With a full set of experimental and theoretical ab initio L-edge X-ray spectra of aqueous Cr(3+), inclu...

chemical hardness (), absolute electronegativity (), and electrophilicity () have importantapplications in inorganic chemistry. these concepts are defined quantitatively as � � �� � ����,� � �� � ����, � � ������where i is the ionization energy and a is the electron affinity. in thisstudy, graphical method was used to see the relation of electron configuration with chemicalhardness, absolute...

in the present work, the structural and electronic properties, and conductivity of (5,5) and (6,6) single walled carbon nanotubes in the ground state have done by using the hartree-fock and density functional theory dft-b3lyp/6-31g* level. delocalization of charge density between the bonding or lone pair and antibonding orbitals calculated by nbo (natural bond orbital) analysis. these methods a...

From the first principles in framework of density functional theory LDA+U approximations, band structure, total and partial densities electronic states, also spatial distribution electron charge Cu7SiS5I Ag7SiS5I superionic crystals had been calculated. The Cu→Ag substitution compounds, along with an increase width valence band, leads to a broadening change topology upper bond due pd-hybridizat...

Solvation is of fundamental importance to biomolecular systems. Implicit solvent models, particularly those based on the Poisson-Boltzmann equation for electrostatic analysis, are established approaches for solvation analysis. However, ad hoc solvent-solute interfaces are commonly used in the implicit solvent theory. Recently, we have introduced differential geometry based solvation models whic...

We develop a microscopic model for the interaction of small rare-gas clusters with soft x-ray radiation from a free electron laser. It is shown that, while the overall charging of the clusters is rather low, unexpectedly high atomic charge states can arise due to charge imbalances inside the cluster. These findings are explained by an increased absorption via inverse bremsstrahlung due to high ...

in this study, the geometries of the [sininhn]q and [sicunhn]q clusters, (n = 4,5,6 and q = 0,+1,-1) complexes have been optimized to form complexes with four, five and six planar and nonplanarsubstituents, with negative, neutral or positive atomic charge, using density functionaltheory (dft) at b3lyp/6-311+g (3df, p) computational level and then their thermodynamicstability were investigated b...