Electrochemical and quantum chemical assessment of linoleic acid as a corrosion inhibitor for carbon steel in sulfuric acid solution

P<scp>ACKMOL</scp>: A package for building initial configurations for molecular dynamics simulations

Ricardo Andrade, Ernesto G. Birgin, J. M. Martı́nez · Journal of Computational Chemistry · 2009 · 9.4K citations · Full text

Natural Sciences, Chemistry, Physics +17

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

Self-consistent-charge density-functional tight-binding method for simulations of complex materials properties

Marcus Elstner, D. Porezag, G. Jungnickel et al. · Physical review. B, Condensed matter · 1998 · 4.1K citations

Natural Sciences, Materials Science, Physics +17

Hardness, softness, and the fukui function in the electronic theory of metals and catalysis.

Robert G. Parr · Proceedings of the National Academy of Sciences · 1985 · 1.7K citations · Full text

Natural Sciences, Chemistry, Materials Science +14

Absolute electronegativity and hardness correlated with molecular orbital theory

Ralph G. Pearson · Proceedings of the National Academy of Sciences · 1986 · 1.7K citations · Full text

Natural Sciences, Chemistry, Physics +16