Friday, January 4, 2019

Planned papers for 2019

A year ago I thought I'd probably publish three papers in 2018:

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
3. Improving Solvation Energy Predictions using the SMD Solvation Method and Semi-empirical Electronic Structure Methods

5. Empirical corrections and pair interaction energies in the fragment molecular orbital method

The end result was five papers. In addition I also published a proposal.

Here's the plan for 2019


2. Screening for energy storage capacity of meta-stable vinylheptafulvenes
3. Testing algorithms for finding the global minimum of drug-like compounds
4. Towards a barrier height benchmark set for biologically relevant systems - part 2
5. SMILES-based genetic algorithms for chemical space exploration

6. Further screening of bicyclo[2.2.2]octane-based molecular insulators
7. Screening for electronic properties using a graph-based genetic algorithm
8. Further screening for energy storage capacity of meta-stable vinylheptafulvenes

I haven't started a draft on any of papers 2-5 so I'm not exactly brimming with confidence that all 4 will make it into print in 2019. However, we have 80-90% of all the data needed to write each paper, and I've blogged a bit about paper 3.
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