Adsorption behavior of engineered carbons and carbon nanomaterials for metal endocrine disruptors: Experiments and theoretical calculation

The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals

Yan Zhao, Donald G. Truhlar · Theoretical Chemistry Accounts · 2007 · 30K citations · Full text

Natural Sciences, Chemistry, Physics +17

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

Aleksandr V. Marenich, Christopher J. Cramer, Donald G. Truhlar · The Journal of Physical Chemistry B · 2009 · 17.4K citations · Full text

Natural Sciences, Chemistry, Physics +17

Density Functionals with Broad Applicability in Chemistry

Yan Zhao, Donald G. Truhlar · Accounts of Chemical Research · 2008 · 7.1K citations

Natural Sciences, Chemistry, Physics +17

Energy-adjusted <i>a</i> <i>b</i> <i>i</i> <i>n</i> <i>i</i> <i>t</i> <i>i</i> <i>o</i> pseudopotentials for the first row transition elements

Michael Dolg, Ulrich Wedig, Hermann Stoll · The Journal of Chemical Physics · 1987 · 3.5K citations

Natural Sciences, Chemistry, Computational Chemistry +16

Transitional Adsorption and Partition of Nonpolar and Polar Aromatic Contaminants by Biochars of Pine Needles with Different Pyrolytic Temperatures

Baoliang Chen, Dandan Zhou · Environmental Science & Technology · 2008 · 1.8K citations

Natural Sciences, Chemical Engineering, Chemistry +13