Saturday, July 7, 2018

Planned papers for 2018 - six months in

In January I wrote about the papers I plan to publish in 2018 and made this list:

Accepted
1. Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions

Probable
2. Random Versus Systematic Errors in Reaction Enthalpies Computed using Semi-empirical and Minimal Basis Set Methods
3. Improving Solvation Energy Predictions using the SMD Solvation Method and Semi-empirical Electronic Structure Methods

Maybe
4. Towards a barrier height benchmark set for biologically relevant systems - part 2
5. pKaSQM: Automated Prediction of pKa Values for Druglike Molecules Using Semiempirical Quantum Chemical Methods
6. Prediction of CH pKa values

The status is


Submitted

Probably submitted in 2018
4. Towards a barrier height benchmark set for biologically relevant systems - part 2

Paper 4: We've already gathered the data for 11 new systems to add to the data set and Jimmy's working on applying what we learned in paper 2 to most of these systems. We have to submit the paper in October as part of a special issue. I hope we'll make it.

I don't see papers 5 and 6 happen in the foreseeable future as we're getting further into high-throughput screening of various molecular properties. 



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