| Fast and Accurate Prediction of the Regioselectivity of Electrophilic Aromatic Substitution Reactions JC Kromann, JH Jensen, M Kruszyk, M Jessing, M Jørgensen Chemical Science, 2017 | 74 | 2017 |
| A third-generation dispersion and third-generation hydrogen bonding corrected PM6 method: PM6-D3H+ JC Kromann, AS Christensen, C Steinmann, M Korth, JH Jensen PeerJ 2, e449, 2014 | 61 | 2014 |
| The molecule calculator: a web application for fast quantum mechanics-based estimation of molecular properties JH Jensen, JC Kromann Journal of Chemical Education 90 (8), 1093-1095, 2013 | 56 | 2013 |
| Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods JC Kromann, C Steinmann, JH Jensen The Journal of Chemical Physics 149 (10), 2018 | 52 | 2018 |
| Prediction of pKa values using the PM6 semiempirical method JC Kromann, F Larsen, H Moustafa, JH Jensen PeerJ 4, e2335, 2016 | 37 | 2016 |
| Towards a barrier height benchmark set for biologically relevant systems JC Kromann, AS Christensen, Q Cui, JH Jensen PeerJ 4, e1994, 2016 | 26 | 2016 |
| Calculate Root-mean-square Deviation of Two Molecules Using Rotation J Kromann, et al. github.com/charnley/rmsd, 2013 | 26* | 2013 |
| Machine learning for fast, quantum mechanics-based approximation of drug lipophilicity C Isert, JC Kromann, N Stiefl, G Schneider, RA Lewis ACS omega 8 (2), 2046-2056, 2023 | 25 | 2023 |
| Empirical corrections and pair interaction energies in the fragment molecular orbital method DG Fedorov, JC Kromann, JH Jensen Chemical Physics Letters 706, 328-333, 2018 | 19 | 2018 |
| Random versus systematic errors in reaction enthalpies computed using semiempirical and minimal basis set methods JC Kromann, A Welford, AS Christensen, JH Jensen ACS omega 3 (4), 4372-4377, 2018 | 17 | 2018 |
| Intermolecular interactions in the condensed phase: Evaluation of semi-empirical quantum mechanical methods AS Christensen, JC Kromann, JH Jensen, Q Cui The Journal of Chemical Physics 147 (16), 2017 | 11 | 2017 |
| Machine intelligence models for fast, quantum mechanics-based approximation of drug lipophilicity R Lewis, C Isert, J Kromann, N Stiefl, G Schneider ACS Omega, 2023 | | 2023 |
| Towards Automated and Accurate Predictions of Chemical Reactivity Using Semi-empirical Quantum Chemistry JC Kromann University of Copenhagen, Faculty of Science, Department of Chemistry, 2017 | | 2017 |
| New methods for computational drug design JC Kromann PeerJ PrePrints 3, e799v1, 2015 | | 2015 |
Jan H. JensenUniversity of CopenhagenVerified email at chem.ku.dk
