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"An industrial-scale MDEA-based CO2 absorption process is considered in this work. Natural gas plant of Aguaragüe Argentina is selected to perform the studies of optimization and dynamics. With the steadystate of the pr...

Starting from the screening in conductors, an algorithm for the accurate calculation of dielectric screening effects in solvents is presented, which leads to rather simple explicit expressions for the screening energy an...

A novel and robust automated docking method that predicts the bound conformations of flexible ligands to macromolecular targets has been developed and tested, in combination with a new scoring function that estimates the...

Unlike other methods for docking ligands to the rigid 3D structure of a known protein receptor, Glide approximates a complete systematic search of the conformational, orientational, and positional space of the docked lig...

New protein parameters are reported for the all-atom empirical energy function in the CHARMM program. The parameter evaluation was based on a self-consistent approach designed to achieve a balance between the internal (b...

In this paper, an improvement of deformable template matching algorithm for polygonal objects in grayscale images using two-dimensional deformable templates along orthogonal curves is presented. In the process of pre-com...

Correlation consistent and augmented correlation consistent basis sets have been determined for the second row atoms aluminum through argon. The methodology, originally developed for the first row atoms [T. H. Dunning, J...