• Publications
  • Influence
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.
TLDR
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. Expand
Consistent van der Waals radii for the whole main group.
TLDR
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. Expand
Equilibrium mercury isotope fractionation between dissolved Hg(II) species and thiol-bound Hg.
TLDR
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. Expand
A universal approach to solvation modeling.
TLDR
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. Expand
Density functional theory for transition metals and transition metal chemistry.
  • C. Cramer, D. Truhlar
  • Chemistry, Medicine
  • Physical chemistry chemical physics : PCCP
  • 17 November 2009
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-separatedExpand
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 publicationExpand
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 weExpand
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 surfaceExpand
Aqueous solvation free energies of ions and ion-water clusters based on an accurate value for the absolute aqueous solvation free energy of the proton.
TLDR
Using the same set of ions that was recently used to develop the SM6 continuum solvation model, SM6 retains its previously determined high accuracy; indeed, in most cases the mean unsigned error improves when it is tested against the more accurate reference data. Expand
Pairwise solute descreening of solute charges from a dielectric medium
Abstract We present an algorithm for incorporating a pairwise descreening approximation into the calculation of the electrostatic component of the polarization free energy of solvation within theExpand
...
1
2
3
4
5
...