Computational organic chemistry

Bachrach, Steven M.

doi:10.1039/c2oc90002e

Cited by 4 publications

(2 citation statements)

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“…These and similar examples have recently attracted a lot of attention in the theoretical community [126][127][128][129][130][131][132][133][134][135][136] although, from the very beginning, the DH forms were announced as the way to go in the future [137,138]; more discussion can be found in the series of last annual reviews highlighting achievements in computational organic chemistry [139][140][141].…”

Section: Self-interaction Errormentioning

confidence: 99%

“…125 These and similar examples have recently attracted a lot of attention in the theoretical community [126][127][128][129][130][131][132][133][134][135][136] although from the very beginning, the DH forms were announced as the way to go in the future; 137,138 more discussion can be found in the series of last annual reviews highlighting achievements in computational organic chemistry. [139][140][141] We have recently studied (cc-pVTZ basis set) the stability of the polyhedrane family of hydrocarbons (CH) 2n (n = 6,8,10,12; see Fig. 3) as an example of the subtle interplay found between intramolecular short-, medium-, and long range (in the weak overlap region) physical effects when increasing the size of a system.…”

Section: Selected Applications To Chemical Thermodynamics Reactivity ...mentioning

confidence: 99%

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Double-hybrid density functionals: merging wavefunction and density approaches to get the best of both worlds

Sancho‐García

Adamo

2013

Phys. Chem. Chem. Phys.

109

108

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We review in this Perspective why and how double-hybrid density functionals have become new leading actors in the field of computational chemistry, thanks to the combination of an unprecedented accuracy together with large robustness and reliability. Similarly to their predecessors, the widely employed hybrid density functionals, they are rooted on the Adiabatic Connection Method from which they emerge in a natural way. We present recent achievements concerning applications to chemical systems of the most interest, and current extensions to deal with challenging issues such as non-covalent interactions and excitation energies. These promising methods, despite a slightly higher computational cost than other typical density-based models, are called to play a key role in the near future and can thus pave the way towards new discoveries or advances.2

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