Deactivation via ring opening: A quantum chemical study of the excited states of furan and comparison to thiophene

Density-functional thermochemistry. III. The role of exact exchange

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Electron Density, Chemical Thermodynamics, Engineering +13

Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density

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Electron Density, Gradient Expansions, Engineering +14

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 · 22.5K citations

Vibrational Absorption, Engineering, Altmetric Attention Score +16

Fully optimized contracted Gaussian basis sets of triple zeta valence quality for atoms Li to Kr

Ansgar Schäfer, Christian Huber, Reinhart Ahlrichs · The Journal of Chemical Physics · 1994 · 9K citations

Engineering, Physics, Theoretical Inorganic Chemistry +13

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 · 6.6K citations

Spectral Theory, Engineering, Scaling Factors +16