Models of formation and growth of atmospheric aerosols are highly dependent on accurate cluster binding energies. These are most often calculated by ab initio electronic structure methods but remain associated with significant uncertainties. We present a computational benchmarking study of the Gibbs free binding energies in molecular complexes and clusters based on gas phase FTIR spectroscopy. ...

pluronic/bile salt/phospholipid mixed micelles (pluronic/bs/ps-mm) drug carrier system for solubilization hydrophobic drugs was developed. a typical hydrophobic compound, pyrene, was selected as a representative hydrophobic compound to model the hydrophobic drugs. five pluronics, f68, f88, f98, f108, and f127 with different ppo chain length were studied. cmc data and solubilization capacities w...

in this paper, the electronic eigenstates and energy spectra of single and two-interacting electrons confined in a concentric double quantum rings with a perpendicular magnetic field in the presence of         on-center donor and acceptor impurities are calculated using the exact diagonalization method. for a single electron case, the binding energy of on-center donor and acceptor impurities ar...

1. The Physics of Information 2 2. Thermodynamics 2 2.1. The laws 3 2.2. Free energy 6 3. Statistical mechanics 7 3.1. Definitions and postulates 8 3.2. A simple model system of magnetic spins 9 3.3. The Maxwell-Boltzmann distribution 10 3.4. Free energy revisited 11 3.5. Gibbs entropy 12 4. Nonlinear dynamics 12 4.1. The ergodic hypothesis 13 4.2. Chaos and limits to prediction 14 4.3. Quantif...

curcumin (cur) is the active curcuminoid with many physiological, biochemical, and pharmacological properties. solubility and stability of cur is the limiting factors for realizing its therapeutic potential. bovine β-casein is an abundant milk protein that is highly amphiphilic and self-assembles into stable micellar nanoparticles in aqueous solution. β-casein nanoparticle can solubilize cur mo...

this study is about complexes of li doped silicon carbide nanotube with thymine and cytosine ingas phase and aqueous solutions. li doped silicon carbide nanotube and its pyrimidine nucleobasecompounds were first modeled by quantum mechanical calculations in gas phase and in water.calculated binding energies indicated the stronger ability of thymine to functionalize silicon carbidenanotube than ...