| Polarizable density embedding: A new QM/QM/MM-based computational strategy JMH Olsen, C Steinmann, K Ruud, J Kongsted The Journal of Physical Chemistry A 119 (21), 5344-5355, 2015 | 106 | 2015 |
| Effective fragment molecular orbital method: A merger of the effective fragment potential and fragment molecular orbital methods C Steinmann, DG Fedorov, JH Jensen The Journal of Physical Chemistry A 114 (33), 8705-8712, 2010 | 91 | 2010 |
| Fully integrated effective fragment molecular orbital method SR Pruitt, C Steinmann, JH Jensen, MS Gordon Journal of Chemical Theory and Computation 9 (5), 2235-2249, 2013 | 73 | 2013 |
| 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 | 62 | 2014 |
| Response properties of embedded molecules through the polarizable embedding model C Steinmann, P Reinholdt, MS Nørby, J Kongsted, JMH Olsen International Journal of Quantum Chemistry 119 (1), e25717, 2019 | 57 | 2019 |
| 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 | 54 | 2018 |
| Nuclear magnetic shielding constants from quantum mechanical/molecular mechanical calculations using polarizable embedding: Role of the embedding potential C Steinmann, JMH Olsen, J Kongsted Journal of Chemical Theory and Computation 10 (3), 981-988, 2014 | 46 | 2014 |
| FragIt: a tool to prepare input files for fragment based quantum chemical calculations C Steinmann, MW Ibsen, AS Hansen, JH Jensen Public Library of Science 7 (9), e44480, 2012 | 45 | 2012 |
| Mapping enzymatic catalysis using the effective fragment molecular orbital method: towards all ab initio biochemistry C Steinmann, DG Fedorov, JH Jensen PLoS One 8 (4), e60602, 2013 | 40 | 2013 |
| entos: A Quantum Molecular Simulation Package T Miller, F Manby, P Bygrave, F Ding, T Dresselhaus, F Batista-Romero, ... | 38* | 2019 |
| Using a genetic algorithm to find molecules with good docking scores C Steinmann, JH Jensen PeerJ Physical Chemistry 3, e18, 2021 | 32 | 2021 |
| The effective fragment molecular orbital method for fragments connected by covalent bonds C Steinmann, DG Fedorov, JH Jensen PLoS One 7 (7), e41117, 2012 | 31 | 2012 |
| Relative Ligand-Binding Free Energies Calculated from Multiple Short QM/MM MD Simulations C Steinmann, MA Olsson, U Ryde Journal of Chemical Theory and Computation, 2018 | 28 | 2018 |
| Computational approach for studying optical properties of DNA systems in solution MS Nørby, C Steinmann, JMH Olsen, H Li, J Kongsted Journal of Chemical Theory and Computation 12 (10), 5050-5057, 2016 | 26 | 2016 |
| What is missing in autonomous discovery: open challenges for the community PM Maffettone, P Friederich, SG Baird, B Blaiszik, KA Brown, SI Campbell, ... Digital Discovery 2 (6), 1644-1659, 2023 | 22 | 2023 |
| Interface of the polarizable continuum model of solvation with semi-empirical methods in the GAMESS program C Steinmann, KL Blædel, AS Christensen, JH Jensen PLoS One 8 (7), e67725, 2013 | 22 | 2013 |
| Automated fragmentation polarizable embedding density functional theory (PE-DFT) calculations of nuclear magnetic resonance (NMR) shielding constants of proteins with … C Steinmann, LA Bratholm, JMH Olsen, J Kongsted Journal of Chemical Theory and Computation 13 (2), 525-536, 2017 | 21 | 2017 |
| Electronic energy transfer in polarizable heterogeneous environments: A systematic investigation of different quantum chemical approaches C Steinmann, J Kongsted Journal of Chemical Theory and Computation 11 (9), 4283-4293, 2015 | 21 | 2015 |
| Inhibitor ranking through QM based chelation calculations for virtual screening of HIV-1 RNase H inhibition V Poongavanam, C Steinmann, J Kongsted PLoS One 9 (6), e98659, 2014 | 19 | 2014 |
| Structure-guided approach identifies a novel class of HIV-1 ribonuclease H inhibitors: binding mode insights through magnesium complexation and site-directed mutagenesis studies V Poongavanam, A Corona, C Steinmann, L Scipione, N Grandi, ... Medchemcomm 9 (3), 562-575, 2018 | 17 | 2018 |
Jan H. JensenUniversity of Copenhagen確認したメール アドレス: chem.ku.dk
