Quantum mechanistic study of furan and 2-methylfuran hydrodeoxygenation on molybdenum and tungsten sulfide clusters

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Electron Density, Chemical Thermodynamics, Engineering +13

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Electron Density, Gradient Expansions, Engineering +14

<i>Ab initio</i> effective core potentials for molecular calculations. Potentials for the transition metal atoms Sc to Hg

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Transition Metal Chalcogenides, Electron Density, Electronic Excited State +15

The path of chemical reactions - the IRC approach

Kenichi Fukui · Accounts of Chemical Research · 1981 · 6.4K citations

Engineering, Chemical Analysis, Altmetric Attention Score +19

Reaction path following in mass-weighted internal coordinates

Carlos González, H. Bernhard Schlegel · The Journal of Physical Chemistry · 1990 · 5.9K citations

Engineering, Altmetric Attention Score, Bibliometrics +18