Why we need a laptop to explore space chemical substance?

Daily routine

Daily routine

Computational chemistry interests several scientific communities and is expanding everyday more.


Twelve papers on the Nature
TOP 100 most cited research refers to quantum-mechanical modeling (http://www.nature.com/news/the-top-100-papers-1.16224).

Two Nobel prizes in Chemistry were awarded for foundations of computational chemistry.

The 1998 Nobel prize was assigned to Walter Kohn “for his development of the density-functional theory” and to John Pople “for his development of computational methods in quantum chemistry“.

Martin Karplus, Michael Levitt, and Arieh Warshel jointly won the Nobel prize in 2013 “for the development of multiscale models for complex chemical systems”.

Molecular modeling without experiments does not exist, but in 2016 also the opposite is true; molecular modeling is more and more frequently placed side by side with experiments. Nowadays, many applied sciences are taking advantage of molecular modeling; protein catalysis, water and air pollution, pharmaceutical chemistry, and combustion science are just few of the molecular modeling application fields.

Computational chemistry provides powerfull tools to investigate those systems that can be difficult to study by experimental means only. It can support and assist the experimental scientists in the interpretation of science research where measurements are indirect or cannot be performed due to technological limitations. Here one example of the contribution of molecular modeling to applied science.

An interesting example of molecular modeling application is the detection of organic molecules in planetary atmosphere and in the interstellar medium.
New astrochemical and astrophysical models were developed to explain and support astronomical observations. Thus, spectroscopy and computational techniques were applied together to investigate the chemical and physical processes leading to the formation of organic species in planetary atmospheres and the interstellar medium.


Quantum chemistry calculations were carried out to assess the spectroscopic and thermodynamic properties of those potentially prebiotic molecules detected in space environments. (for instance: http://pubs.acs.org/doi/abs/10.1021/ar5003285, http://pubs.acs.org/doi/abs/10.1021/acs.jpca.5b05056).