Avoiding gas-phase calculations in theoretical pK a predictions

Quantum Calculation of Molecular Energies and Energy Gradients in Solution by a Conductor Solvent Model

Vincenzo Barone, Maurizio Cossi · The Journal of Physical Chemistry A · 1998 · 10K citations

Natural Sciences, Chemistry, Physics +15

Energies, structures, and electronic properties of molecules in solution with the C‐PCM solvation model

Maurizio Cossi, Nadia Rega, Giovanni Scalmani et al. · Journal of Computational Chemistry · 2003 · 7.9K citations

Natural Sciences, Chemistry, Computational Chemistry +14

Harmonic Vibrational Frequencies:  An Evaluation of Hartree−Fock, Møller−Plesset, Quadratic Configuration Interaction, Density Functional Theory, and Semiempirical Scale Factors

Anthony P. Scott, Leo Radom · The Journal of Physical Chemistry · 1996 · 6.7K citations

Natural Sciences, Chemistry, Physics +14

A complete basis set model chemistry. VI. Use of density functional geometries and frequencies

John A. Montgomery, Michael J. Frisch, Joseph W. Ochterski et al. · The Journal of Chemical Physics · 1999 · 2.7K citations

Natural Sciences, Chemistry, Computational Chemistry +11

A new definition of cavities for the computation of solvation free energies by the polarizable continuum model

Vincenzo Barone, Maurizio Cossi, Jacopo Tomasi · The Journal of Chemical Physics · 1997 · 2.4K citations

Natural Sciences, Chemistry, Physics +17