Jan H. Jensen, PhD
Affiliations: | Chemistry | University of Copenhagen, København, Denmark |
Area:
biocomputational chemistryWebsite:
http://synbio.ku.dk/research/researcher_profiles/jan_h_jensen/Google:
""Jan Jensen Copenhagen""Mean distance: 9.4 | S | N | B | C | P |
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Publications
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| Garner MH, Koerstz M, Jensen JH, et al. (2018) The Bicyclo[2.2.2]octane Motif: A Class of Saturated Group 14 Quantum Interference Based Single-Molecule Insulators. The Journal of Physical Chemistry Letters. 6941-6947 |
| Kromann JC, Steinmann C, Jensen JH. (2018) Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods. The Journal of Chemical Physics. 149: 104102 |
| Kromann JC, Jensen JH, Kruszyk M, et al. (2018) Fast and accurate prediction of the regioselectivity of electrophilic aromatic substitution reactions. Chemical Science. 9: 660-665 |
| Fedorov DG, Kromann JC, Jensen JH. (2018) Empirical corrections and pair interaction energies in the fragment molecular orbital method Chemical Physics Letters. 706: 328-333 |
| Christensen AS, Kromann JC, Jensen JH, et al. (2017) Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods. The Journal of Chemical Physics. 147: 161704 |
| Bratholm LA, Jensen JH. (2017) Protein structure refinement using a quantum mechanics-based chemical shielding predictor. Chemical Science. 8: 2061-2072 |
| Jensen JH, Swain CJ, Olsen L. (2017) Prediction of pKa Values for Drug-Like Molecules Using Semiempirical Quantum Chemical Methods. The Journal of Physical Chemistry. A |
| Kromann JC, Larsen F, Moustafa H, et al. (2016) Prediction of pKa values using the PM6 semiempirical method. Peerj. 4: e2335 |
| Kromann JC, Christensen AS, Cui Q, et al. (2016) Towards a barrier height benchmark set for biologically relevant systems. Peerj. 4: e1994 |
| Larsen AS, Bratholm LA, Christensen AS, et al. (2015) ProCS15: a DFT-based chemical shift predictor for backbone and Cβ atoms in proteins. Peerj. 3: e1344 |