Differential geometry (DG) based solvation models are a new class of variational implicit solvent approaches that are able to avoid unphysical solvent-solute boundary definitions and associated geometric singularities, and dynamically couple polar and non-polar interactions in a self-consistent framework. Our earlier study indicates that DG based non-polar solvation model outperforms other meth...

This work introduces a model, solvation model 6 with temperature dependence (SM6T), to predict the temperature dependence of aqueous free energies of solvation for compounds containing H, C, and O in the range 273-373 K. In particular, we extend solvation model 6 (SM6), which was previously developed (Kelly, C. P.; Cramer, C. J.; Truhlar, D. G. J. Chem. Theory Comput. 2005, 1, 1133) for predict...

Entropy bounds render quantum corrections to the cosmological constant Λ finite. Under certain assumptions, the natural value of Λ is of order the observed dark energy density ∼ 10 −10 eV 4 , thereby resolving the cosmological constant problem. We note that the dark energy equation of state in these scenarios is w ≡ p/ρ = 0 over cosmo-logical distances, and is strongly disfavored by observation...

We show that in the framework of the classical general relativity the presence of a positive cosmo-logical constant implies the existence of a minimal mass and of a minimal density in nature. These results rigorously follow from the generalized Buchdahl inequality in the presence of a cosmological constant.

Entropy bounds render quantum corrections to the cosmological constant Λ finite. Under certain assumptions, the natural value of Λ is of order the observed dark energy density ∼ 10 −10 eV 4 , thereby resolving the cosmological constant problem. We note that the dark energy equation of state in these scenarios is w ≡ p/ρ = 0 over cosmo-logical distances, and is strongly disfavored by observation...

A heterogeneous conductorlike solvation model (conductorlike screening model/conductorlike polarizable continuum model) that uses different local effective dielectrics for different portions of the solute cavity surface is implemented for quantum chemical Hartree-Fock and Kohn-Sham methods. A variational treatment is used to form the heterogeneous solvation operator, so a simple analytic expres...

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...

A new algorithm for ship wake detection is developed with the aim of ship heading and velocity estimation. It exploits the Radon transform and utilizes merit indexes in the intensity domain to validate the detected linear features as real components of the ship wake. Finally, ship velocity is estimated by state-of-the-art techniques of azimuth shift and Kelvin arm wavelength. The algorithm is a...