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Universal solvation model based on solute electron density and on a continuum model of the solvent defined by the bulk dielectric constant and atomic surface tensions.
The SMD model may be employed with other algorithms for solving the nonhomogeneous Poisson equation for continuum solvation calculations in which the solute is represented by its electron density in real space, including, for example, the conductor-like screening algorithm.
Consistent van der Waals radii for the whole main group.
- M. Mantina, Adam C. Chamberlin, Rosendo Valero, C. Cramer, D. Truhlar
- ChemistryJournal of Physical Chemistry A
- 14 May 2009
The method chosen is a set of two-parameter correlations of Bondi's radii with repulsive-wall distances calculated by relativistic coupled-cluster electronic structure calculations, which results in new atomic radii for 16 main-group elements in the periodic table.
Equilibrium mercury isotope fractionation between dissolved Hg(II) species and thiol-bound Hg.
- J. Wiederhold, C. Cramer, K. Daniel, I. Infante, B. Bourdon, R. Kretzschmar
- ChemistryEnvironmental Science and Technology
- 5 May 2010
The results indicate that significant equilibrium Hg isotope fractionation can occur without redox transition, and that NVF must be considered in addition to MDF to explain HG isotope variations.
Parametrized Models of Aqueous Free Energies of Solvation Based on Pairwise Descreening of Solute Atomic Charges from a Dielectric Medium
The pairwise descreening approximation provides a rapid computational algorithm for the evaluation of solute shape effects on electrostatic contributions to solvation energies. In this article we…
Theoretical Chemistry Accounts
▶ Welcome to the new Editors-in-Chief: Ilaria Ciofini and Carlo Adamo! ▶ Faster publication through consecutive article publishing: 19 days to first decision, less than 16 weeks to online publication…
Advances in molecular quantum chemistry contained in the Q-Chem 4 program package
Detailed benchmarks of the comparative accuracy of modern density functionals for bonded and non-bonded interactions, tests of attenuated second order Møller–Plesset methods for intermolecular interactions, and tests of the accuracy of implicit solvation models are provided.
Density functional theory for transition metals and transition metal chemistry.
We introduce density functional theory and review recent progress in its application to transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and range-separated…
Charge Model 5: An Extension of Hirshfeld Population Analysis for the Accurate Description of Molecular Interactions in Gaseous and Condensed Phases.
- A. Marenich, Steven V. Jerome, C. Cramer, D. Truhlar
- ChemistryJournal of Chemical Theory and Computation
- 3 February 2012
The CM5 model predicts dipole moments for the tested molecules that are more accurate on average than those from the original Hirshfeld method or from many other popular schemes including atomic polar tensor and Löwdin, Mulliken, and natural population analyses.
A universal approach to solvation modeling.
The SM8 continuum model, the culmination of a series of SMx models, permits the modeling of such diverse media as aqueous and organic solvents, soils, lipid bilayers, and air-water interfaces and is useful for predicting the significant influence of condensed phases on processes associated with a change in molecular charge.
MODEL FOR AQUEOUS SOLVATION BASED ON CLASS IV ATOMIC CHARGES AND FIRST SOLVATION SHELL EFFECTS
We present a new set of geometry-based functional forms for parametrizing effective Coulomb radii and atomic surface tensions of organic solutes in water. In particular, the radii and surface…