| QM/MM methods for biomolecular systems HM Senn, W Thiel Angewandte Chemie International Edition 48 (7), 1198-1229, 2009 | 2983 | 2009 |
| QM/MM methods for biological systems HM Senn, W Thiel Atomistic approaches in modern biology: from quantum chemistry to molecular …, 2007 | 559 | 2007 |
| QM/MM studies of enzymes HM Senn, W Thiel Current opinion in chemical biology 11 (2), 182-187, 2007 | 479 | 2007 |
| Oxidative addition of aryl halides to palladium (0) complexes: a density-functional study including solvation HM Senn, T Ziegler Organometallics 23 (12), 2980-2988, 2004 | 266 | 2004 |
| Terahertz underdamped vibrational motion governs protein-ligand binding in solution DA Turton, HM Senn, T Harwood, AJ Lapthorn, EM Ellis, K Wynne Nature communications 5 (1), 3999, 2014 | 241 | 2014 |
| Toward an alkene hydroamination catalyst: static and dynamic ab initio DFT studies HM Senn, PE Blöchl, A Togni Journal of the American Chemical Society 122 (17), 4098-4107, 2000 | 220 | 2000 |
| QM/MM free-energy perturbation compared to thermodynamic integration and umbrella sampling: Application to an enzymatic reaction J Kästner, HM Senn, S Thiel, N Otte, W Thiel Journal of Chemical Theory and Computation 2 (2), 452-461, 2006 | 201 | 2006 |
| The Fluorine‐Iminium Ion Gauche Effect: Proof of Principle and Application to Asymmetric Organocatalysis C Sparr, WB Schweizer, HM Senn, R Gilmour Angewandte Chemie International Edition 48 (17), 3065-3068, 2009 | 186 | 2009 |
| Selective superoxide generation within mitochondria by the targeted redox cycler MitoParaquat EL Robb, JM Gawel, D Aksentijević, HM Cochemé, TS Stewart, ... Free Radical Biology and Medicine 89, 883-894, 2015 | 141 | 2015 |
| Metal−Metal and Metal−Ligand Bonding at a QTAIM Catastrophe: A Combined Experimental and Theoretical Charge Density Study on the Alkylidyne Cluster Fe3(μ-H)(μ … LJ Farrugia, HM Senn The Journal of Physical Chemistry A 114 (51), 13418-13433, 2010 | 111 | 2010 |
| Enzymatic hydroxylation in p-hydroxybenzoate hydroxylase: a case study for QM/MM molecular dynamics HM Senn, S Thiel, W Thiel Journal of chemical theory and computation 1 (3), 494-505, 2005 | 105 | 2005 |
| Insight into enzymatic C− F Bond formation from QM and QM/MM calculations HM Senn, D O'Hagan, W Thiel Journal of the American Chemical Society 127 (39), 13643-13655, 2005 | 93 | 2005 |
| QM/MM‐Methoden für biomolekulare Systeme HM Senn, W Thiel Angewandte Chemie 121 (7), 1220-1254, 2009 | 92 | 2009 |
| MitoNeoD: a mitochondria-targeted superoxide probe MM Shchepinova, AG Cairns, TA Prime, A Logan, AM James, AR Hall, ... Cell chemical biology 24 (10), 1285-1298. e12, 2017 | 89 | 2017 |
| Finite-temperature effects in enzymatic reactions—Insights from QM/MM free-energy simulations HM Senn, J Kaestner, J Breidung, W Thiel Canadian Journal of Chemistry 87 (10), 1322-1337, 2009 | 73 | 2009 |
| QTAIM view of metal–metal bonding in di-and trinuclear disulfido carbonyl clusters LJ Farrugia, C Evans, HM Senn, MM Hanninen, R Sillanpaa Organometallics 31 (7), 2559-2570, 2012 | 63 | 2012 |
| Exploiting QM/MM capabilities in geometry optimization: a microiterative approach using electrostatic embedding J Kästner, S Thiel, HM Senn, P Sherwood, W Thiel Journal of Chemical Theory and Computation 3 (3), 1064-1072, 2007 | 63 | 2007 |
| Experimental electron density and neutron diffraction studies on the polymorphs of sulfathiazole I Sovago, MJ Gutmann, JG Hill, HM Senn, LH Thomas, CC Wilson, ... Crystal growth & design 14 (3), 1227-1239, 2014 | 56 | 2014 |
| Controlling interpenetration through linker conformation in the modulated synthesis of Sc metal–organic frameworks RJ Marshall, CT Lennon, A Tao, HM Senn, C Wilson, D Fairen-Jimenez, ... Journal of Materials Chemistry A 6 (3), 1181-1187, 2018 | 53 | 2018 |
| Hydrogen-activation mechanism of [Fe] hydrogenase revealed by multi-scale modeling AR Finkelmann, HM Senn, M Reiher Chemical Science 5 (11), 4474-4482, 2014 | 52 | 2014 |
