Solvent effects on a derivative of 1,3,4-oxadiazole tautomerization reaction in water: A reaction density functional theory study

Electrostatic interaction of a solute with a continuum. A direct utilizaion of AB initio molecular potentials for the prevision of solvent effects

Stanislav Miertuš, Eolo Scrocco, J. Tomasi · Chemical Physics · 1981 · 8.9K citations

Natural Sciences, Chemistry, Computational Chemistry +16

The path of chemical reactions - the IRC approach

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

Natural Sciences, Chemistry, Analytical Chemistry +5

Optimization of equilibrium geometries and transition structures

H. Bernhard Schlegel · Journal of Computational Chemistry · 1982 · 3.9K citations

Natural Sciences, Chemistry, Computational Chemistry +14

The nature of the liquid-vapour interface and other topics in the statistical mechanics of non-uniform, classical fluids

Robert Evans · Advances In Physics · 1979 · 2.7K citations

Engineering, Physics, Interface Science +16

Approximate evaluations of the electrostatic free energy and internal energy changes in solution processes

Stanislav Miertuš, J. Tomasi · Chemical Physics · 1982 · 2.5K citations

Natural Sciences, Biophysics, Physics +17