Effect of molecular backbone structure on vapor phase coupling reaction between diiso(thio)cyanates with diamines, diols, and dithiols

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Effect of the damping function in dispersion corrected density functional theory

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Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra Using Density Functional Force Fields

Philip J. Stephens, F. J. Devlin, Cary F. Chabalowski et al. · The Journal of Physical Chemistry · 1994 · 23.1K citations

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The ORCA program system

Frank Neese · Wiley Interdisciplinary Reviews Computational Molecular Science · 2011 · 13.1K citations

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