Sentence examples for main computational chemistry from inspiring English sources
'Mdrun' program is the main computational chemistry engine within Gromacs.
The five main areas (molecules, reactions, computational chemistry, spectra and solid-state (see above)) have now all been extensively deployed and tested.
Our approach for chemistry is Chemical Markup Language (CML) (whose evolution and philosophy is described elsewhere in this issue [4]) which has been developed to support five main areas of chemistry (molecules, reactions, solid-state, spectroscopy and computational chemistry).
It works in the main fields of chemistry for which CML has been developed (molecules, reactions/syntheses, crystallography/solid-state, spectroscopy and computational chemistry).
In Annual reports in computational chemistry 5, 49 76 (2009).
Part mathematical theory, part computational chemistry, with a bit of dabbling in the molecular biology and genetics lab.
This prize highlights the increasing role that theoretical and computational chemistry are playing in this area of science.
Schwerdtfeger, P. & Seth, M. in Encyclopaedia Of Computational Chemistry Vol. 4, 2480– 2499 (Wiley, New York, 1998).
The Centre for Theoretical and Computational Chemistry, Department of Chemistry, University of Tromsø, N-9037 Tromsø, Norway.
Appendix J: Use of Computational Chemistry Software Packages.
