| Metadynamics as a tool for exploring free energy landscapes of chemical reactions B Ensing, M De Vivo, Z Liu, P Moore, ML Klein Accounts of chemical research 39 (2), 73-81, 2006 | 409 | 2006 |
| Promoting transparency and reproducibility in enhanced molecular simulations Nature methods 16 (8), 670-673, 2019 | 405 | 2019 |
| A recipe for the computation of the free energy barrier and the lowest free energy path of concerted reactions B Ensing, A Laio, M Parrinello, ML Klein The journal of physical chemistry B 109 (14), 6676-6687, 2005 | 283 | 2005 |
| Fenton-like chemistry in water: oxidation catalysis by Fe (III) and H2O2 B Ensing, F Buda, EJ Baerends The Journal of Physical Chemistry A 107 (30), 5722-5731, 2003 | 242 | 2003 |
| Comparison of the Accurate Kohn−Sham Solution with the Generalized Gradient Approximations (GGAs) for the SN2 Reaction F- + CH3F → FCH3 + F-: A … OV Gritsenko, B Ensing, PRT Schipper, EJ Baerends The Journal of Physical Chemistry A 104 (37), 8558-8565, 2000 | 190 | 2000 |
| Energy conservation in adaptive hybrid atomistic/coarse-grain molecular dynamics B Ensing, SO Nielsen, PB Moore, ML Klein, M Parrinello Journal of Chemical Theory and Computation 3 (3), 1100-1105, 2007 | 184 | 2007 |
| Toward a practical method for adaptive QM/MM simulations RE Bulo, B Ensing, J Sikkema, L Visscher Journal of chemical theory and computation 5 (9), 2212-2221, 2009 | 172 | 2009 |
| DFT study of the active intermediate in the Fenton reaction F Buda, B Ensing, MCM Gribnau, EJ Baerends Chemistry–A European Journal 7 (13), 2775-2783, 2001 | 154 | 2001 |
| Recent progress in adaptive multiscale molecular dynamics simulations of soft matter SO Nielsen, RE Bulo, PB Moore, B Ensing Physical Chemistry Chemical Physics 12 (39), 12401-12414, 2010 | 153 | 2010 |
| Methane-to-methanol oxidation by the hydrated iron (IV) oxo species in aqueous solution: a combined DFT and Car− Parrinello molecular dynamics study B Ensing, F Buda, MCM Gribnau, EJ Baerends Journal of the American Chemical Society 126 (13), 4355-4365, 2004 | 114 | 2004 |
| Solvation Effects on the SN 2 Reaction between CH3Cl and Cl-in Water B Ensing, EJ Meijer, PE Blöchl, EJ Baerends The Journal of Physical Chemistry A 105 (13), 3300-3310, 2001 | 110 | 2001 |
| Lipid bilayer perturbations around a transmembrane nanotube: a coarse grain molecular dynamics study SO Nielsen, B Ensing, V Ortiz, PB Moore, ML Klein Biophysical Journal 88 (6), 3822-3828, 2005 | 101 | 2005 |
| A Car–Parrinello study of the formation of oxidizing intermediates from Fenton's reagent in aqueous solution B Ensing, F Buda, PE Blöchl, EJ Baerends Physical Chemistry Chemical Physics 4 (15), 3619-3627, 2002 | 101 | 2002 |
| Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy K De Wispelaere, CS Wondergem, B Ensing, K Hemelsoet, EJ Meijer, ... Acs Catalysis 6 (3), 1991-2002, 2016 | 98 | 2016 |
| O2 Evolution in the Fenton Reaction F Buda, B Ensing, MCM Gribnau, EJ Baerends Chemistry–A European Journal 9 (14), 3436-3444, 2003 | 96 | 2003 |
| Perspective on the reactions between F–and CH3CH2F: The free energy landscape of the E2 and SN2 reaction channels B Ensing, ML Klein Proceedings of the National Academy of Sciences 102 (19), 6755-6759, 2005 | 90 | 2005 |
| Reaction path sampling of the reaction between iron (II) and hydrogen peroxide in aqueous solution B Ensing, EJ Baerends The Journal of Physical Chemistry A 106 (34), 7902-7910, 2002 | 90 | 2002 |
| Chemical involvement of solvent water molecules in elementary steps of the Fenton oxidation reaction B Ensing, F Buda, P Blöchl, EJ Baerends Angewandte Chemie International Edition 40 (15), 2893-2895, 2001 | 90 | 2001 |
| A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion B Ensing, A Laio, FL Gervasio, M Parrinello, ML Klein Journal of the American Chemical Society 126 (31), 9492-9493, 2004 | 87 | 2004 |
| A liquid-liquid transition in supercooled aqueous solution related to the HDA-LDA transition S Woutersen, B Ensing, M Hilbers, Z Zhao, CA Angell Science 359 (6380), 1127-1131, 2018 | 85 | 2018 |
Michael L KleinTemple UniversityVerified email at temple.edu
