The Birth of Computational Chemistry

Computational chemistry

Computational chemistry has come of age. With significant strides in computer hardware and software over the last few decades, computational chemistry has achieved full partnership with theory and experiment as a tool for understanding and predicting the behavior of a broad range of chemical, physical, and biological phenomena. The Nobel Prize award to John Pople and Walter Kohn in 1998 highlig...

A computational chemistry investigation of the intermolecular interaction between ozone and isothiocyanic acid (HNCS)

The binding energy and geometrical structure of all the possible dimeric systems of isothiocyanic acid (HNCS) with ozone have been investigated in the gas phase, theoretically. Six minima located on the singlet potential energy surface of the HNCS–ozone system at the MP2 level with binding energies (corrected with ZPE and BSSE) in the range 492.29–531.40 kcal/mol. All intermolecular interaction...

Computational chemistry in the 1950s.

Computational Organic Chemistry

Factsheet Computational Chemistry

Figure 1. Process chart of feedback-driven hit generation. A random selection of molecules from the database initiates a cycle containing an assay, a learning and prediction step, and a selection of a new subset from the database. In case of an experimental in vitro assay, the selected compounds have to be synthesised. An in silico screening process avoids the rate-limiting step of chemical syn...