Bernd Ensing
Bernd Ensing
Associate Professor of Computational Chemistry, University of Amsterdam
Verified email at uva.nl - Homepage
Title
Cited by
Cited by
Year
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
3392006
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
2522005
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
2032003
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
1762000
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
1672007
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
1372009
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
1362010
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
1312001
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
1012001
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
1002004
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
952005
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
912002
O2 Evolution in the Fenton Reaction
F Buda, B Ensing, MCM Gribnau, EJ Baerends
Chemistry–A European Journal 9 (14), 3436-3444, 2003
852003
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
822002
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
802005
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
802004
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
802001
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
712019
Structure and dynamics of model pore insertion into a membrane
CF Lopez, SO Nielsen, B Ensing, PB Moore, ML Klein
Biophysical journal 88 (5), 3083-3094, 2005
682005
Formamide hydrolysis in alkaline aqueous solution: Insight from ab initio metadynamics calculations
J Blumberger, B Ensing, ML Klein
Angewandte Chemie 118 (18), 2959-2963, 2006
632006
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