Computational studies on the doped graphene quantum dots as potential carriers in drug delivery systems for isoniazid drug

VMD: Visual molecular dynamics

William Humphrey, Andrew Dalke, Klaus Schulten · Journal of Molecular Graphics · 1996 · 66.6K citations

Natural Sciences, Biophysics, Physics +12

Multiwfn: A multifunctional wavefunction analyzer

Tian Lu, Feiwu Chen · Journal of Computational Chemistry · 2011 · 43K citations

Natural Sciences, Chemistry, Visualization +15

Revealing Noncovalent Interactions

Erin R. Johnson, Shahar Keinan, Paula Mori‐Sánchez et al. · Journal of the American Chemical Society · 2010 · 9.3K citations

Natural Sciences, Chemistry, Medicinal Chemistry +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

Electrophilicity Index

Robert G. Parr, László von Szentpály, Shubin Liu · Journal of the American Chemical Society · 1999 · 7.3K citations

Natural Sciences, Chemistry, Organic Chemistry +3