As a test case, we have computed the formation enthalpy of a series of diradicals that includes hydrocarbons as well as systems involving heteroatoms (nitrogen, oxygen).
Similar barrier heights are therefore computed for the formation of both (S,E)- 5 ko (Δ G≠calc=14.0 kcal mol−1) and (R,E)- 5 ko (Δ G≠calc=15.6 kcal mol−1) and this, coupled with reversibility of these transformations, means that both enantiomers will be formed over the timescale of the reaction, leading to the unexpected loss of chirality transfer.
The main reaction pathways involved in furan combustion were delineated computing the rates of formation and consumption of all species.
A clear reduction in the current was observed upon the addition of the sulfonated-β-cyclodextrin. The formation constant, Kf, was computed as 2745 ± 300 M−1, indicating the formation of a relatively strong inclusion complex.
The first design ignores the exponent and pre-computes all possible powers while the second takes advantage of the formation of the exponent to compute only those powers that are really necessary for the rest of the computation.
Once we computed the mean time of formation of a family of size n for different species, the question arises how accurately is the time T i, n) of the first random passage through the threshold n predicted by the mean value.
In this way, we might realize the formation of a biomedical computing commons, enabled by translational bioinformatics and cloud computing, that empowers clinician scientists to make full use of the available molecular data for formulating and evaluating important translational hypotheses bearing on the diagnosis, prognosis, and treatment of human disease.
Here, for example, is a tiny piece of ModelE, written in the computer language fortran, which deals with the formation of clouds: {:.break one} ** c* compute the autoconversion rate of cloud water to precipitation rho=1.e5*pl(l)/ rgas*tl(l)) tem=rho*wmx(l)/ wconst*fcld+ 1.e-20) if(lhx.eq.lhs) tem=rho*wmx(l)/ (wmui*fcld+1.e-20) tem=temtem* if tem.gt.10).
Then the effects of rheological changes on pipeline start-up flow after the formation of emulsion gel were computed numerically with the help of this thixotropic model.
First-principles calculations were utilized to compute the enthalpies of formation of molybdenum sulfides at 0 K and the heat capacity of Mo2S3 up to 960 K.
