Bernd Ensing
Bernd Ensing
Associate Professor of Computational Chemistry, University of Amsterdam
Verified email at - Homepage
Cited by
Cited by
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
Promoting transparency and reproducibility in enhanced molecular simulations
M Bonomi, G Bussi, C Camilloni, GA Tribello, P Banáš, A Barducci, ...
Nature methods 16 (8), 670-673, 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
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
Promoting transparency and reproducibility in enhanced molecular simulations
Nature methods 16 (8), 670-673, 2019
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
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
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
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
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
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
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
Solvation Effects on the SN2 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
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
On the origin of the extremely different solubilities of polyethers in water
B Ensing, A Tiwari, M Tros, J Hunger, SR Domingos, C Pérez, G Smits, ...
Nature communications 10 (1), 2893, 2019
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
O2 Evolution in the Fenton Reaction
F Buda, B Ensing, MCM Gribnau, EJ Baerends
Chemistry–A European Journal 9 (14), 3436-3444, 2003
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
Path finding on high-dimensional free energy landscapes
G Díaz Leines, B Ensing
Physical review letters 109 (2), 020601, 2012
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
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