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
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
Accepted
1. Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions
2. Random Versus Systematic Errors in Reaction Enthalpies Computed using Semi-empirical and Minimal Basis Set Methods
1. Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions
2. Random Versus Systematic Errors in Reaction Enthalpies Computed using Semi-empirical and Minimal Basis Set Methods
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.
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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