Lab Publications

Since 2013

 

5 “Estimating Systematic Error and Uncertainty in Ab Initio Thermochemistry. I. Atomization Energies of Hydrocarbons in the ATOMIC(hc) Protocol”, D. Bakowies (2019)

https://doi.org/10.1021/acs.jctc.9b00343

4 “High Throughput Virtual Screening of 200 Billion Molecular Solar Heat Battery Candidates”, ChemRxiv Preprint, M Koerstz, AS Christensen, KV Mikkelsen, MB Nielsen, JH Jensen (2019)

3 “Molecular shape as a (useful) bias in chemistry”, G. F. von Rudorff, (2019) https://arxiv.org/abs/1904.07035.

2 “A universal density matrix functional from molecular orbital-based machine learning: Transferability across organic molecules” The Journal of Chemical Physics 150 (13), 131103, L Cheng, M Welborn, AS Christensen, TF Miller III (2019) https://aip.scitation.org/doi/pdf/10.1063/1.5088393

1 “Random versus Systematic Errors in Reaction Enthalpies Computed Using Semiempirical and Minimal Basis Set Methods” ACS Omega 3 (4), 4372-4377, JC Kromann, A Welford, AS Christensen, JH Jensen (2018)  https://pubs.acs.org/doi/pdf/10.1021/acsomega.8b00189