| 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 | 61 | 2010 |
| 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 | 53 | 2015 |
| 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 | 44 | 2013 |
| FragIt: a tool to prepare input files for fragment based quantum chemical calculations C Steinmann, MW Ibsen, AS Hansen, JH Jensen PLoS One 7 (9), e44480, 2012 | 35 | 2012 |
| 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 | 31 | 2014 |
| 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 | 29 | 2014 |
| 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 | 25 | 2013 |
| The effective fragment molecular orbital method for fragments connected by covalent bonds C Steinmann, DG Fedorov, JH Jensen PLoS One 7 (7), e41117, 2012 | 23 | 2012 |
| 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 | 18 | 2015 |
| 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 | 18 | 2013 |
| 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 | 17 | 2018 |
| 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 | 16 | 2014 |
| 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 | 14 | 2016 |
| 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 | 13 | 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), 104102, 2018 | 9 | 2018 |
| 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 | 9 | 2017 |
| 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 | 8 | 2018 |
| Computational approach to evaluation of optical properties of membrane probes LJ Nåbo, NH List, C Steinmann, J Kongsted Journal of chemical theory and computation 13 (2), 719-726, 2017 | 8 | 2017 |
| A computational method for the systematic screening of reaction barriers in enzymes: searching for Bacillus circulans xylanase mutants with greater activity towards a synthetic … MR Hediger, C Steinmann, L De Vico, JH Jensen PeerJ 1, e111, 2013 | 8 | 2013 |
| Mapping interaction energies in chorismate mutase with the fragment molecular orbital method SR Pruitt, C Steinmann The Journal of Physical Chemistry A 121 (8), 1797-1807, 2017 | 7 | 2017 |
Jacob KongstedUniverity of Southern DenmarkVerified email at sdu.dk
