Theoretical study on the radical scavenging activity and mechanism of four kinds of Gnetin molecule

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

On the Quantum Correction For Thermodynamic Equilibrium

E. P. Wigner · Physical Review · 1932 · 9.2K citations

Natural Sciences, Physics, Quantum Mechanics +15

A new integral equation formalism for the polarizable continuum model: Theoretical background and applications to isotropic and anisotropic dielectrics

Éric Cancès, Benedetta Mennucci, J. Tomasi · The Journal of Chemical Physics · 1997 · 6.8K citations

Natural Sciences, Chemistry, Materials Science +17

The path of chemical reactions - the IRC approach

Kenichi Fukui · Accounts of Chemical Research · 1981 · 6.6K citations

Natural Sciences, Chemistry, Analytical Chemistry +5

A Correlation of Reaction Rates

George S. Hammond · Journal of the American Chemical Society · 1955 · 3.5K citations

Natural Sciences, Chemistry, Analytical Chemistry +5