Dr. ir. B. (Bernd) Ensing
Faculty of Science
Van 't Hoff Institute for Molecular Sciences
Visiting address
- Science Park 904
- Room number: C2.223
Postal address
-
Postbus 94157
1090 GD Amsterdam
Contact details
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Research Interests
See also my personal webpage: www.compchem.nl/ensing
Electron and proton transfer in solution
Protons and electrons are very light particles that can move with a high velocity, but in practice their transfer is strongly affected by the medium. The conductivity is governed by the solvent fluctuations. Confinement of the solvent in one or more dimensions affects the transfer mechanism. The solvent reorganization free energy is an important part of both the redox potential and the acidity constants of acceptor solutes.
Signal Transduction in Photoactive Proteins
Photoactive proteins are light sensors that allow plants to turn their leafs toward the sun and allow animals (and people) to see. They form the perfect study ground to understand how (sensor) proteins work, because they can simply be activated with a flash of (laser) light, after which their functioning is probed.
Hybrid Molecular Dynamics
We have developed a hybrid molecular dynamics method that is multiscale in both space and in time. This is particularly useful for large systems for which overall only a coarsegrained description is feasible. The hybrid MD method allows molecules to adapt their representation, between a fully atomistic and a coarsegrained resolution, on the fly in a smooth manner.
Finding the lowest free energy path
Chemical reactions are rare events on the picosecond time scale available to ab initio dynamics simulations. Using the metadynamics method we can nevertheless probe the multi-dimensional free energy landscape underlying (concerted) reactions. The lowest free energy path in this landscape provides important insight into the mechanism and rate of reactions.
Solvent effect on chemical reactions
PhD thesis work with prof. E.J. Baerends
Solvent effects can have a very large influence on the thermodynamics and the kinetics of chemical reactions in water. We used Car-Parrinello molecular dynamics simulations to study these effects on prototypical organic reactions and on certain transition metal catalyzed oxidation reactions (Fenton chemistry). -
Publications
2023
Boelrijk, J., Ensing, B., Forré, P., & Pirok, B. W. J. (2023). Closed-loop automatic gradient design for liquid chromatography using Bayesian optimization. Analytica Chimica Acta, 1242, Article 340789. https://doi.org/10.1016/j.aca.2023.340789 [details]- Boelrijk, J., van Herwerden, D., Ensing, B., Forré, P., & Samanipour, S. (2023). Predicting RP-LC retention indices of structurally unknown chemicals from mass spectrometry data. Journal of Cheminformatics, 15(1), Article 28. https://doi.org/10.1186/s13321-023-00699-8 [details]
- Ghasemlou, S., Ensing, B., & Cuppen, H. M. (2023). Simulation of solid-state phase transition in dl-methionine. CrystEngComm, 25(25), 3618-3627. https://doi.org/10.1039/d3ce00227f
2022
- Bos, T. S., Boelrijk, J., Molenaar, S. R. A., Veer, B. V. ., Niezen, L. E., van Herwerden, D., Samanipour, S., Stoll, D. R., Forré, P., Ensing, B., Somsen, G. W., & Pirok, B. W. J. (2022). Chemometric Strategies for Fully Automated Interpretive Method Development in Liquid Chromatography. Analytical Chemistry, 94(46), 16060-16068. Advance online publication. https://doi.org/10.1021/acs.analchem.2c03160 [details]
- Puthenkalathil, R. C., & Ensing, B. (2022). Fast Proton Transport in FeFe Hydrogenase via a Flexible Channel and a Proton Hole Mechanism. Journal of Physical Chemistry B, 126(2), 403-411. https://doi.org/10.1021/acs.jpcb.1c08124 [details]
- Puthenkalathil, R. C., & Ensing, B. (2022). Linear Scaling Relationships to Predict p Ka's and Reduction Potentials for Bioinspired Hydrogenase Catalysis. Inorganic Chemistry, 61(1), 113-120. https://doi.org/10.1021/acs.inorgchem.1c02429 [details]
- Pérez de Alba Ortíz, A., Vreede, J., & Ensing, B. (2022). Sequence dependence of transient Hoogsteen base pairing in DNA. PLoS Computational Biology, 18(5), Article e1010113. https://doi.org/10.1371/journal.pcbi.1010113 [details]
2021
- Boelrijk, J., Pirok, B., Ensing, B., & Forré, P. (2021). Bayesian optimization of comprehensive two-dimensional liquid chromatography separations. Journal of Chromatography A, 1659, Article 462628. Advance online publication. https://doi.org/10.1016/j.chroma.2021.462628 [details]
- Giubertoni, G., Pérez de Alba Ortíz, A., Bano, F., Zhang, X., Linhardt, R. J., Green, D. E., DeAngelis, P. L., Koenderink, G. H., Richter, R. P., Ensing, B., & Bakker, H. J. (2021). Strong Reduction of the Chain Rigidity of Hyaluronan by Selective Binding of Ca2+ Ions. Macromolecules, 54(3), 1137-1146. https://doi.org/10.1021/acs.macromol.0c02242 [details]
- Hooft, F., Pérez de Alba Ortíz, A., & Ensing, B. (2021). Discovering Collective Variables of Molecular Transitions via Genetic Algorithms and Neural Networks. Journal of Chemical Theory and Computation, 17(4), 2294-2306. https://doi.org/10.1021/acs.jctc.0c00981 [details]
- Mroginski, M-A., Adam, S., Amoyal, G. S., Barnoy, A., Bondar, A-N., Borin, V. A., Church, J. R., Domratcheva, T., Ensing, B., Fanelli, F., Ferre, N., Filiba, O., Pedraza-Gonzalez, L., Gonzaelez, R., Gonzalez-Espinoza, C. E., Kar, R. K., Kemmler, L., Kim, S. S., Kongsted, J., ... Schapiro, I. (2021). Frontiers in Multiscale Modeling of Photoreceptor Proteins. Photochemistry and Photobiology, 97(2), 243-269. Advance online publication. https://doi.org/10.1111/php.13372 [details]
2020
- Cota, R., Tiwari, A., Ensing, B., Bakker, H. J., & Woutersen, S. (2020). Hydration interactions beyond the first solvation shell in aqueous phenolate solution. Physical Chemistry Chemical Physics, 22(35), 19940-19947. https://doi.org/10.1039/d0cp01209b [details]
- Etinski, M., Stanković, I. M., Puthenkalathil, R. C., & Ensing, B. (2020). A DFT study of structure and electrochemical properties of diiron-hydrogenase models with benzenedithiolato and benzenediselenato ligands. New Journal of Chemistry, 44(3), 932-941. https://doi.org/10.1039/c9nj04887a [details]
- Heshmat, M., & Ensing, B. (2020). Optimizing the Energetics of FLP-Type H2 Activation by Modulating the Electronic and Structural Properties of the Lewis Acids: A DFT Study. Journal of Physical Chemistry A, 124(32), 6399-6410. https://doi.org/10.1021/acs.jpca.0c03108 [details]
- Puthenkalathil, R. C., Etinski, M., & Ensing, B. (2020). Unraveling the mechanism of biomimetic hydrogen fuel production - a first principles molecular dynamics study. Physical Chemistry Chemical Physics, 22(19), 10447-10454. https://doi.org/10.1039/c9cp06770a [details]
- Sofronov, O. O., Giubertoni, G., Pérez de Alba Ortiz, A., Ensing, B., & Bakker, H. J. (2020). Peptide Side-COOH Groups Have Two Distinct Conformations under Biorelevant Conditions. Journal of Physical Chemistry Letters, 11(9), 3466-3472. https://doi.org/10.1021/acs.jpclett.0c00711 [details]
2019
- Ensing, B., Tiwari, A., Tros, M., Hunger, J., Domingos, S. R., Perez, C., Smits, G., Bonn, M., Bonn, D., & Woutersen, S. (2019). On the origin of the extremely different solubilities of polyethers in water. Nature Communications, 10, Article 2893. https://doi.org/10.1038/s41467-019-10783-z [details]
- Kılıç, M., & Ensing, B. (2019). Microscopic Picture of the Solvent Reorganization During Electron Transfer to Flavin in Water. Journal of Physical Chemistry B, 123(46), 9751-9761. https://doi.org/10.1021/acs.jpcb.9b07250 [details]
- Liu, L., Lukose, B., Jaque, P., & Ensing, B. (2019). Reaction mechanism of hydrogen activation by frustrated Lewis pairs. Green Energy & Environment, 4(1), 20-28. Advance online publication. https://doi.org/10.1016/j.gee.2018.06.001 [details]
- Pérez de Alba Ortíz, A., Vreede, J., & Ensing, B. (2019). The Adaptive Path Collective Variable: A Versatile Biasing Approach to Compute the Average Transition Path and Free Energy of Molecular Transitions. In M. Bonomi, & C. Camilloni (Eds.), Biomolecular Simulations: Methods and Protocols (1 ed.) https://doi.org/10.1007/978-1-4939-9608-7_11
- Stanciakova, K., Ensing, B., Göltl, F., Bulo, R. E., & Weckhuysen, B. M. (2019). Cooperative Role of Water Molecules during the Initial Stage of Water-Induced Zeolite Dealumination. ACS Catalysis, 9(6), 5119-5135. https://doi.org/10.1021/acscatal.9b00307 [details]
- The PLUMED consortium (2019). Promoting transparency and reproducibility in enhanced molecular simulations. Nature Methods, 16(8), 670-673. https://doi.org/10.1038/s41592-019-0506-8 [details]
- Wang, Y., He, Y., Yu, Z., Gao, J., ten Brinck, S., Slebodnick, C., Fahs, G. B., Zanelotti, C. J., Hegde, M., Moore, R. B., Ensing, B., Dingemans, T. J., Qiao, R., & Madsen, L. A. (2019). Double helical conformation and extreme rigidity in a rodlike polyelectrolyte. Nature Communications, 10, Article 801. https://doi.org/10.1038/s41467-019-08756-3 [details]
2018
- Etinski, M., & Ensing, B. (2018). Puzzle of the Intramolecular Hydrogen Bond of Dibenzoylmethane Resolved by Molecular Dynamics Simulations. The Journal of Physical Chemistry. A, 122(28), 5945-5954. https://doi.org/10.1021/acs.jpca.8b01930 [details]
- Govindarajan, N., Tiwari, A., Ensing, B., & Meijer, E. J. (2018). Impact of the Ligand Flexibility and Solvent on the O-O Bond Formation Step in a Highly Active Ruthenium Water Oxidation Catalyst. Inorganic Chemistry, 57(21), 13063-13066. https://doi.org/10.1021/acs.inorgchem.8b00619 [details]
- Liu, L., Lukose, B., & Ensing, B. (2018). A Free Energy Landscape of CO2 Capture by Frustrated Lewis Pairs. ACS Catalysis, 8(4), 3376-3381. https://doi.org/10.1021/acscatal.7b04072 [details]
- Pérez de Alba Ortíz, A., Tiwari, A., Puthenkalathil, R. C., & Ensing, B. (2018). Advances in enhanced sampling along adaptive paths of collective variables. Journal of Chemical Physics, 149(7), Article 072320. https://doi.org/10.1063/1.5027392 [details]
- Rodríguez-Laguna, M. R., Castro-Alvarez, A., Sledzinska, M., Maire, J., Costanzo, F., Ensing, B., Pruneda, M., Ordejón, P., Sotomayor Torres, C. M., Gómez-Romero, P., & Chávez-Ángel, E. (2018). Mechanisms behind the enhancement of thermal properties of graphene nanofluids. Nanoscale, 10(32), 15402-15409. https://doi.org/10.1039/c8nr02762e [details]
- Woutersen, S., Ensing, B., Hilbers, M., Zhao, Z., & Angell, C. A. (2018). A liquid-liquid transition in supercooled aqueous solution related to the HDA-LDA transition. Science, 359(6380), 1127-1131. https://doi.org/10.1126/science.aao7049 [details]
- Zhang, W., Ensing, B., Rothenberg, G., & Shiju, N. R. (2018). Designing effective solid catalysts for biomass conversion: Aerobic oxidation of ethyl lactate to ethyl pyruvate. Green Chemistry, 20(8), 1866-1873. Advance online publication. https://doi.org/10.1039/C8GC00032H [details]
- Zhang, W., Innocenti, G., Oulego, P., Gitis, V., Wu, H., Ensing, B., Cavani, F., Rothenberg, G., & Shiju, N. R. (2018). Highly Selective Oxidation of Ethyl Lactate to Ethyl Pyruvate Catalyzed by Mesoporous Vanadia-Titania. ACS Catalysis, 8(3), 2365-2374. Advance online publication. https://doi.org/10.1021/acscatal.7b03843 [details]
2017
- Liu, L., Lukose, B., & Ensing, B. (2017). Hydrogen Activation by Frustrated Lewis Pairs Revisited by Metadynamics Simulations. The Journal of Physical Chemistry. C, 121(4), 2046-2051. https://doi.org/10.1021/acs.jpcc.6b09991 [details]
2016
- De Meyer, T., Ensing, B., Rogge, S. M. J., De Clerck, K., Meijer, E. J., & Van Speybroeck, V. (2016). Acidity Constant (pKa) Calculation of Large Solvated Dye Molecules: Evaluation of Two Advanced Molecular Dynamics Methods. ChemPhysChem, 17(21), 3447-3459. https://doi.org/10.1002/cphc.201600734 [details]
- De Wispelaere, K., Wondergem, C. S., Ensing, B., Hemelsoet, K., Meijer, E. J., Weckhuysen, B. M., van Van Speybroeck, V., & Ruiz-Martı́nez, J. (2016). Insight into the Effect of Water on the Methanol-to-Olefins Conversion in H-SAPO-34 from Molecular Simulations and in Situ Microspectroscopy. ACS Catalysis, 6(3), 1991-2002. https://doi.org/10.1021/acscatal.5b02139 [details]
- Tiwari, A., & Ensing, B. (2016). Reactive trajectories of the Ru2+/3+ self-exchange reaction and the connection to Marcus' theory. Faraday Discussions, 195, 291-310. https://doi.org/10.1039/c6fd00132g
- van den Ende, J. A., Ensing, B., & Cuppen, H. M. (2016). Energy barriers and mechanisms in solid-solid polymorphic transitions exhibiting cooperative motion. CrystEngComm, 18(23), 4420-4430. https://doi.org/10.1039/c5ce02550h [details]
2015
- Burtch, N. C., Torres-Knoop, A., Foo, G. S., Leisen, J., Sievers, C., Ensing, B., Dubbeldam, D., & Walton, K. S. (2015). Understanding DABCO Nanorotor Dynamics in Isostructural Metal-Organic Frameworks. The Journal of Physical Chemistry Letters, 6(5), 812-816. https://doi.org/10.1021/jz502653y [details]
- De Wispelaere, K., Ensing, B., Ghysels, A., Meijer, E. J., & van Van Speybroeck, V. (2015). Complex Reaction Environments and Competing Reaction Mechanisms in Zeolite Catalysis: Insights from Advanced Molecular Dynamics. Chemistry - A European Journal, 21(26), 9385-9396. https://doi.org/10.1002/chem.201500473 [details]
- Homsi Brandeburgo, W., Thijmen van der Post, S., Meijer, E. J., & Ensing, B. (2015). On the slowdown mechanism of water dynamics around small amphiphiles. Physical Chemistry Chemical Physics, 17(38), 24968-24977. https://doi.org/10.1039/c5cp03486h [details]
- van den Ende, J. A., Smets, M. M. H., de Jong, D. T., Brugman, S. J. T., Ensing, B., Tinnemans, P. T., Meekes, H., & Cuppen, H. M. (2015). Do solid-to-solid polymorphic transitions in DL-norleucine proceed through nucleation? Faraday Discussions, 179, 421-436. https://doi.org/10.1039/c4fd00214h [details]
2014
- Costanzo, F., Ensing, B., Scipioni, R., Ancilotto, F., & Silvestrelli, P. L. (2014). Interaction of H2 with a Double-Walled Armchair Nanotube by First-Principles Calculations. The Journal of Physical Chemistry. C, 118(29), 15816-15824. https://doi.org/10.1021/jp503693q [details]
- Kiliç, M., & Ensing, B. (2014). Acidity constants of lumiflavin from first principles molecular dynamics simulations. Physical Chemistry Chemical Physics, 16(35), 18993-19000. https://doi.org/10.1039/c4cp01450b [details]
- Panman, M. R., Shaw, D. J., Ensing, B., & Woutersen, S. (2014). Local orientational order in liquids revealed by resonant vibrational energy transfer. Physical Review Letters, 113(20), 207801. https://doi.org/10.1103/PhysRevLett.113.207801 [details]
- van der Avoird, A., Podeszwa, R., Ensing, B., & Szalewicz, K. (2014). Comment on "Communication: Benzene dimer-The free energy landscape" [J. Chem. Phys. 139, 201102 (20130]. Journal of Chemical Physics, 140(22), 227101. https://doi.org/10.1063/1.4882015 [details]
2013
- Franssen, N. M. G., Ensing, B., Hegde, M., Dingemans, T. J., Norder, B., Picken, S. J., Alberda van Ekenstein, G. O. R., van Eck, E. R. H., Elemans, J. A. A. W., Vis, M., Reek, J. N. H., & de Bruin, B. (2013). On the "Tertiary Structure" of Poly-Carbenes; Self-Assembly of sp(3)-Carbon-Based Polymers into Liquid-Crystalline Aggregates. Chemistry - A European Journal, 19(35), 11577-11589. https://doi.org/10.1002/chem.201301403 [details]
- Kılıç, M., & Ensing, B. (2013). First and second one-electron reduction of lumiflavin in water - A first principles molecular dynamics study. Journal of Chemical Theory and Computation, 9(9), 3889-3899. Advance online publication. https://doi.org/10.1021/ct400088g [details]
2012
- Díaz Leines, G., & Ensing, B. (2012). Path finding on high-dimensional free energy landscapes. Physical Review Letters, 109(2), 020601. https://doi.org/10.1103/PhysRevLett.109.020601 [details]
- Ensing, B., Costanzo, F., & Silvestrelli, P. L. (2012). On the polarity of buckminsterfullerene with a water molecule inside. The Journal of Physical Chemistry. A, 116(49), 12184-12188. https://doi.org/10.1021/jp311161q [details]
2011
- Liu, Z., Ensing, B., & Moore, P. B. (2011). Quantitative assessment of force fields on both low-energy conformational basins and transition-state regions of the (phi-psi) space. Journal of Chemical Theory and Computation, 7(2), 402-419. https://doi.org/10.1021/ct100395n [details]
- Nielsen, S. O., Moore, P. B., & Ensing, B. (2011). Comment on "Adaptive multiscale molecular dynamics of macromolecular fluids'': reply. Physical Review Letters, 107(9). https://doi.org/10.1103/PhysRevLett.107.099802 [details]
2010
- Ensing, B., & Nielsen, S. O. (2010). Multiscale molecular dynamics and the reverse mapping problem. In T. Dumitrica (Ed.), Trends in computational nanomechanics: transcending length and time scales (pp. 25-59). (Challenges and advances in computational chemistry and physics; No. 9). Springer. https://doi.org/10.1007/978-1-4020-9785-0_2 [details]
- Lau, J. K. C., & Ensing, B. (2010). Hydrolysis of cisplatin—a first-principles metadynamics study. Physical Chemistry Chemical Physics, 12(35), 10348-10355. https://doi.org/10.1039/b918301a [details]
- Lechner, W., Rogal, J., Juraszek, J., Ensing, B., & Bolhuis, P. G. (2010). Nonlinear reaction coordinate analysis in the reweighted path ensemble. Journal of Chemical Physics, 133(17), 174110. https://doi.org/10.1063/1.3491818 [details]
- Nielsen, S. O., Bulo, R. E., Moore, P. B., & Ensing, B. (2010). Recent progress in adaptive multiscale molecular dynamics simulations of soft matter. Physical Chemistry Chemical Physics, 12(39), 12401-12414. https://doi.org/10.1039/c004111d [details]
- Nielsen, S. O., Moore, P. B., & Ensing, B. (2010). Adaptive multiscale molecular dynamics of macromolecular fluids. Physical Review Letters, 105(23), 237802. https://doi.org/10.1103/PhysRevLett.105.237802 [details]
- Rogal, J., Lechner, W., Juraszek, J., Ensing, B., & Bolhuis, P. G. (2010). The reweighted path ensemble. Journal of Chemical Physics, 133(17), 174109. https://doi.org/10.1063/1.3491817 [details]
- Schor, M., Ensing, B., & Bolhuis, P. G. (2010). A simple coarse-grained model for self-assembling silk-like protein fibers. Faraday Discussions, 144, 127-141. https://doi.org/10.1039/b901608b [details]
2009
- Bulo, R. E., Ensing, B., Sikkema, J., & Visscher, L. (2009). Toward a practical method for adaptive QM/MM simulations. Journal of Chemical Theory and Computation, 5(9), 2212-2221. https://doi.org/10.1021/ct900148e [details]
2007
- De Vivo, M., Ensing, B., Dal Peraro, M., Gomez, G. A., Christianson, D. W., & Klein, M. L. (2007). Proton shuttles and phosphatase activity in soluble epoxide hydrolase. Journal of the American Chemical Society, 129, 387-394. https://doi.org/10.1021/ja066150c
- Ensing, B., Nielsen, S. O., Moore, P. B., Klein, M. L., & Parrinello, M. (2007). Energy conservation in adaptive hybrid atomistic/coarse-grain molecular dynamics. Journal of Chemical Theory and Computation, 3, 1100-1105. https://doi.org/10.1021/ct600323n
- Nielsen, S. O., Ensing, B., Moore, P. B., & Klein, M. L. (2007). Coarse grained-to-atomistic mapping algorithm: a tool for multiscale simulations. In R. B. Ross, & S. Mohanty (Eds.), Multiscale Simulation Methods for Nanomaterials (pp. 73-88). John Wiley & Sons. https://doi.org/10.1002/9780470191675.ch5
2006
- Blumberger, J., Ensing, B., & Klein, M. L. (2006). Formamide hydrolysis in alkaline aqueous solution: Insights from ab-initio metadynamics calculations. Angewandte Chemie, International Edition, 45, 2893-2897. https://doi.org/10.1002/anie.200600283
- Ensing, B., De Vivo, M., Liu, Z., Moore, P. B., & Klein, M. L. (2006). Metadynamics as a tool for exploring the free energy landscape of chemical reactions. Accounts of Chemical Research, 39, 73-81. https://doi.org/10.1021/ar040198i
- Khurana, E., Nielsen, S. O., Ensing, B., & Klein, M. L. (2006). Self-assembling cyclic peptides: molecular dynamics studies of dimers in polar and nonpolar solvents. The journal of Physical Chemistry. B, 110, 18965-18972. https://doi.org/10.1021/jp057471y
2005
- Ensing, B., & Klein, M. L. (2005). Perspective on the reactions between F- and CH3CH2F: the free energy landscape of the E2 and SN2 reaction channels. Proceedings of the National Academy of Sciences of the United States of America, 102, 6755-6759. https://doi.org/10.1073/pnas.0408094102
- Ensing, B., Laio, A., Parrinello, M., & Klein, M. L. (2005). A recipe for the computation of the free energy barrier and lowest free energy path of concerted reactions. The journal of Physical Chemistry. B, 109, 6676-6687. https://doi.org/10.1021/jp045571i
- Lopez, C. F., Nielsen, S. O., Ensing, B., Moore, P. B., & Klein, M. L. (2005). Structure and dynamics of model pore insertion into a membrane. Biophysical Journal, 88, 3083-3094. https://doi.org/10.1529/biophysj.104.053769
- Nielsen, S. O., Ensing, B., Ortiz, V., Moore, P. B., & Klein, M. L. (2005). Lipid bilayer perturbations around a transmembrane nanotube: a coarse grain molecular dynamics study. Biophysical Journal, 88, 3822-3828. https://doi.org/10.1529/biophysj.104.057703
2004
- De Vivo, M., Ensing, B., & Klein, M. L. (2004). Computational study of phosphatase activity in soluble epoxide hydrolase: high efficiency through a water bridge mediated proton shuttle. Journal of the American Chemical Society, 127, 11226-11227. https://doi.org/10.1021/ja053049j
- Ensing, B., Buda, F., Gribnau, M. C. M., & Baerends, E. J. (2004). Methane to methanol oxidation by the hydrated iron(IV)oxo species in aqueous solution; a combined DFT and Car-Parrinello molecular dynamics study. Journal of the American Chemical Society, 126, 4355-4365. https://doi.org/10.1021/ja038865a
- Ensing, B., Laio, A., Gervasio, F. L., Parrinello, M., & Klein, M. L. (2004). A minimum free energy reaction path for the E2 reaction between fluoro ethane and a fluoride ion. Journal of the American Chemical Society, 126, 9492-9493. https://doi.org/10.1021/ja048285t
2003
- Buda, F., Ensing, B., Gribnau, M. C. M., & Baerends, E. J. (2003). O-2 evolution in the Fenton reaction. Chemistry - A European Journal, 9, 3436-3444. https://doi.org/10.1002/chem.200204444
- Ensing, B., Buda, F., & Baerends, E. J. (2003). Fenton-like chemistry in water: Oxidation catalysis by Fe(III) and H2O2. The Journal of Physical Chemistry. A, 107, 5722-5731. https://doi.org/10.1021/jp0267149
2002
- Ensing, B., & Baerends, E. J. (2002). Reaction path sampling of the reaction between iron(II) and hydrogen peroxide in aqueous solution. The Journal of Physical Chemistry. A, 106, 7902-7910. https://doi.org/10.1021/jp025833l
- Ensing, B., Buda, F., Bloechl, P. E., & Baerends, E. J. (2002). A Car-Parrinello study of the formation of oxidizing intermediates from Fentons reagent in aqueous solution. Physical Chemistry Chemical Physics, 4, 3619-3627. https://doi.org/10.1039/b201864k
2001
- Buda, F., Ensing, B., Gribnau, M. C. M., & Baerends, E. J. (2001). DFT study of the active intermediate in the Fenton reaction. Chemistry - A European Journal, 7, 2775-2783. https://doi.org/10.1002/1521-3765(20010702)7:13<2775::AID-CHEM2775>3.0.CO;2-6
- Ensing, B., Buda, F., Bloechl, P. E., & Baerends, E. J. (2001). Chemical involvement of solvent water molecules in elementary steps of the Fenton oxidation reaction. Angewandte Chemie, International Edition, 40(15), 2893-2895. https://doi.org/10.1002/1521-3773(20010803)40:15<2893::AID-ANIE2893>3.0.CO;2-B, https://doi.org/10.1002/1521-3757(20010803)113:15<2977::AID-ANGE2977>3.0.CO;2-Q
- Ensing, B., Meijer, E. J., Blöchl, P. E., & Baerends, E. J. (2001). Solvation effects on the SN2 reaction between CH3Cl and Cl- in water. The Journal of Physical Chemistry. A, 105, 3300-3310. https://doi.org/10.1021/jp003468x [details]
2000
- Gritsenko, O. V., Ensing, B., Schipper, P. R. T., & Baerends, E. J. (2000). Comparison of the accurate Kohn-Sham solution with the generalized gradient approximations (GGAs) for the SN2 reaction F- + CH3F -> FCH3 + F-: A qualitative rule to predict success or failure of GGAs. The Journal of Physical Chemistry. A, 8558-8565. https://doi.org/10.1021/jp001061m
1998
- Hermansson, K., Baudin, M., Ensing, B., Alfredsson, M., & Wojcik, M. (1998). A combined molecular dynamics-ab initio study of hydrogen molecule adsorption on ideal, relaxed and temperature-reconstructed MgO (111) surfaces. Journal of Chemical Physics, 109, 7515-7521. https://doi.org/10.1063/1.477409
2022
- Boelrijk, J., Ensing, B., & Forré, P. (2022). Multi-objective optimization via equivariant deep hypervolume approximation. (v1 ed.) ArXiv. https://doi.org/10.48550/arXiv.2210.02177
Prize / grant
- Ensing, B. (2023). eScience grant. https://hims.uva.nl/content/news/2023/02/bernd-ensing-receives-escience-grant.html?origin=4zNaIwCsT1iMc%2FL4U9Sh2Q
- Ensing, B. (2023). Bernd Ensing receives eScience grant. https://hims.uva.nl/content/news/2023/02/bernd-ensing-receives-escience-grant.html?origin=4zNaIwCsT1iMc%2FL4U9Sh2Q
- Ensing, B. & Shiju, S. (2021). Interdisciplinary PhD project in Inverse Design funded by UvA Data Science Centre. https://hims.uva.nl/shared/faculteiten/en/faculteit-der-natuurwetenschappen-wiskunde-en-informatica/news/2021/11/in-search-of-catalysts-for-…
- Ensing, B. (2019). Soft Advanced Materials.
- Ensing, B. (2019). Better and faster conformer generation for different types of molecules.
- Ensing, B. (2016). HRSMC Fellowship.
Media appearance
- Ensing, B. (01-07-2020). Humane-AI, on the spot. Humane-AI, on the spot.
- Woutersen, S. & Ensing, B. (04-07-2019). Sander Woutersen and Bernd Ensing in Chemistry World Chemistry World. Sander Woutersen and Bernd Ensing in Chemistry World. https://www.chemistryworld.com/news/solubility-simulations-solve-mystery-of-why-peg-dissolves-in-water-but-keck-clips-dont/3010693.article
- Woutersen, S. & Ensing, B. (01-07-2019). Sander Woutersen and Bernd Ensing in C2W C2W. Sander Woutersen and Bernd Ensing in C2W. https://www.c2w.nl/nieuws/elektronen-delen-is-geen-oplossing
- Ensing, B. (01-09-2018). "Met computersimulaties kun je de natuurwetten een beetje manipuleren New Scientist. Met computersimulaties kun je de natuurwetten een beetje manipuleren. http://www.acmm.nl/molsim/users/ensing/figs/NewScientist_Interview.pdf
- Ensing, B. & Woutersen, S. (12-03-2018). Evidence mounts that water exists in two liquid forms Chemistry World. Evidence mounts that water exists in two liquid forms. https://www.chemistryworld.com/news/evidence-mounts-that-water-has-two-liquid-forms/3008766.article
- Ensing, B. (08-03-2018). The shapes of water: New research details water's mysterious phase transitions Phys.Org. The shapes of water: New research details water's mysterious phase transitions. https://phys.org/news/2018-03-mysterious-phase-transitions.html
- Ensing, B. (04-03-2018). Interview Radio Swammerdam Radio Swammerdam. Interview Radio Swammerdam.
- Ensing, B. (04-02-2018). The special properties of water [Radio] Salto Radio. The special properties of water. https://soundcloud.com/swammerdam/bijzondere-eigenschappen-van-water-water
Others
- Ensing, B. (host) (1-9-2020 - 28-2-2021). Joana Daussa (hosting a visitor).
- Ensing, B. (organiser) (8-7-2020). AI4Science Kickoff Workshop. The workshop aimed to bring junior and expert researchers together that share the interest in artificial intelligence developments for scientific (…) (organising a conference, workshop, ...).
- Ensing, B. (participant) (13-6-2019). Steunpunt scheikunde: grenzen aan de chemie (participating in a conference, workshop, ...).
- Ensing, B. (participant) (4-4-2019). Vaksteunpunt samen met steunpunt biologie: chemie in de biologie (participating in a conference, workshop, ...).
- Ensing, B. (participant) (7-3-2019). Vaksteunpunt: Scheikunde didactiek (participating in a conference, workshop, ...).
- Ensing, B. (participant) (1-3-2019). Chemie in Amsterdam (participating in a conference, workshop, ...).
- Ensing, B. (participant) (14-2-2019). Steunpunt scheikunde: grenzen aan de chemie (participating in a conference, workshop, ...).
- Ensing, B. (organiser) (13-12-2018). Formatief evalueren (steunpunt scheikunde). Formatief evalueren (steunpunt scheikunde) (organising a conference, workshop, ...).
- Ensing, B. (organiser) (22-11-2018). Formatief evalueren (steunpunt scheikunde). Formatief evalueren (steunpunt scheikunde) (organising a conference, workshop, ...).
- Ensing, B. (organiser) (3-10-2018). Redeneren binnen scheikunde (steunpunt scheikunde). Redeneren binnen scheikunde (steunpunt scheikunde) (organising a conference, workshop, ...).
- Ensing, B. (organiser) (27-9-2018). Formatief evalueren (steunpunt scheikunde). Formatief evalueren (steunpunt scheikunde) (organising a conference, workshop, ...).
- Petrignani, A. (participant), van Maarseveen, J. (participant), Shiju, S. (participant) & Ensing, B. (participant) (6-7-2018). Chemie in Amsterdam. Chemie in Amsterdam (organising a conference, workshop, ...).
- Ensing, B. (host) (26-4-2018). Massimilliano Bonomi (hosting a visitor).
- Ensing, B. (participant) (12-12-2016 - 16-12-2016). Graduate winter school for Theoretical Chemistry and Spectroscopy, Han-sur-Lesse (organising a conference, workshop, ...).
- Ensing, B. (visiting researcher) (2016). Catalan Institute of Nanoscience and Nanotechnology (ICN2) of the Autonomous University of Barcelona (UAB) (visiting an external institution).
2021
- Puthenkalathil, R. C. (2021). Unraveling the mechanism of biomimetic hydrogen fuel production: A computational study. [Thesis, fully internal, Universiteit van Amsterdam]. [details]
- Pérez de Alba Ortíz, A. (2021). Traversing the free-energy pathways of intricate biomolecular processes: Enhanced simulation development and applications. [Thesis, fully internal, Universiteit van Amsterdam]. [details]
2019
2014
2018
- Woutersen, S., Ensing, B., Hilbers, M. F., Zhao, Z.-F. & Angell, C. A. (9-3-2018). Data from: "A liquid-liquid transition in supercooled aqueous solution related to the HDA-LDA transition". Universiteit van Amsterdam. https://doi.org/10.21942/uva.5808366.v1
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Ancillary activities
- No ancillary activities
Boelrijk, J., Ensing, B., Forré, P., & Pirok, B. W. J. (2023). Closed-loop automatic gradient design for liquid chromatography using Bayesian optimization. Analytica Chimica Acta, 1242, Article 340789.