Interaction of phenolic acids with trypsin: Experimental and molecular modeling studies

A new mixing of Hartree–Fock and local density-functional theories

Axel D. Becke · The Journal of Chemical Physics · 1993 · 16.4K citations

Natural Sciences, Chemistry, Physics +11

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

How does basis set superposition error change the potential surfaces for hydrogen-bonded dimers?

Sı́lvia Simon, Miquel Duran, J. J. Dannenberg · The Journal of Chemical Physics · 1996 · 2.2K citations · Full text

Natural Sciences, Chemistry, Physics +11

A new ONIOM implementation in Gaussian98. Part I. The calculation of energies, gradients, vibrational frequencies and electric field derivatives

Stefan Dapprich, István Komáromi, K. Suzie Byun et al. · Journal of Molecular Structure THEOCHEM · 1999 · 2.1K citations

Natural Sciences, Chemistry, Physics +8

Surflex:  Fully Automatic Flexible Molecular Docking Using a Molecular Similarity-Based Search Engine

Ajay N. Jain · Journal of Medicinal Chemistry · 2003 · 1.4K citations

Pharmacy, Bioinformatics, Medicinal Chemistry +17