Emmanuel D. Simandiras

On the necessity of <i>f</i> basis functions for bending frequencies

Emmanuel D. Simandiras, Julia E. Rice, Timothy J. Lee et al. · The Journal of Chemical Physics · 1988 · 177 citations

Natural Sciences, Chemistry, Physics +17

Correlated ab initio harmonic frequencies and infrared intensities for furan, pyrrole, and thiophene

Emmanuel D. Simandiras, Nicholas C. Handy, Roger D. Amos · The Journal of Physical Chemistry · 1988 · 82 citations

Natural Sciences, Chemistry, Physics +17

Accurate ab initio prediction of molecular geometries and spectroscopic constants, using SCF and MP2 energy derivatives

Nicholas C. Handy, Jeffrey F. Gaw, Emmanuel D. Simandiras · Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics · 1987 · 72 citations

Natural Sciences, Chemistry, Physics +15

Second-order perturbation theory and configuration interaction theory applied to medium-sized molecules: cyclopropane, ethylenimine, ethylene oxide, fluoroethane, and acetaldehyde

Emmanuel D. Simandiras, Roger D. Amos, Nicholas C. Handy et al. · Journal of the American Chemical Society · 1988 · 51 citations

Natural Sciences, Chemistry, Physics +12

The structure and harmonic vibrational frequencies of the weakly bound complexes formed by HF with CO, CO2 and N2O

Ian L. Alberts, Nicholas C. Handy, Emmanuel D. Simandiras · Theoretical Chemistry Accounts · 1988 · 40 citations

Natural Sciences, Chemistry, Physics +14