Dr. ir. B. (Bernd) Ensing
Faculteit der Natuurwetenschappen, Wiskunde en Informatica
Van 't Hoff Institute for Molecular Sciences
Bezoekadres
- Science Park 904
- Kamernummer: C2.223
Postadres
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Postbus 94157
1090 GD Amsterdam
Contactgegevens
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Publicaties
2024
Boelrijk, J., Molenaar, S. R. A., Bos, T. S., Dahlseid, T. A., Ensing, B., Stoll, D. R., Forré, P., & Pirok, B. W. J. (2024). Enhancing LC×LC separations through multi-task Bayesian optimization. Journal of Chromatography A, 1726, Article 464941. https://doi.org/10.1016/j.chroma.2024.464941 [details]- Kılıç, M., & Ensing, B. (2024). Redox Properties of Flavin in BLUF and LOV Photoreceptor Proteins from Hybrid QM/MM Molecular Dynamics Simulation. Journal of Physical Chemistry B, 128(13), 3069-3080. https://doi.org/10.1021/acs.jpcb.3c06245 [details]
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 [details]
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. 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 (pp. 255–290). (Methods in Molecular Biology; Vol. 2022). Humana Press. https://doi.org/10.1007/978-1-4939-9608-7_11 [details]
- 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 [details]
- 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/https://arxiv.org/abs/2210.02177v1 [details]
Prijs / subsidie
- Garcia, A., Grecea, S., Ensing, B. & Reek, J. (2024). HyPRO. https://hims.uva.nl/content/news/2024/09/uva-researchers-participate-in-largest-dutch-research-project-on-green-hydrogen-production.html?ori…
- Ensing, B., Fernández Ibáñez, T. & van Buul, J. (2024). MMD hub grant: Geometric deep learning for late-stage drug discovery. https://hims.uva.nl/content/news/2024/07/four-projects-funded-as-part-of-the-molecular-material-design-technology-hub.html?origin=4zNaIwCsT1…
- Bolhuis, P., Meijer, E., Ensing, B., Garcia, A. & Woutersen, S. (2024). Gravitation funding ANION. https://www.uva.nl/shared-content/subsites/van-t-hoff-institute-for-molecular-sciences/en/news/2024/03/hims-researchers-participate-in-advan…
- 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.
Mediaoptreden
- Ensing, B. (19-01-2024). AI marks a significant turning point in materials development [Web] C2W international. Bernd Ensing in C2W on AI and materials discovery. https://www.sciencelink.net/features/ai-marks-a-significant-turning-point-in-materials-development/21756.article
- 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 [Web] 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] 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
Andere
- 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).
2024
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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Nevenwerkzaamheden
- Geen nevenwerkzaamheden
Boelrijk, J., Molenaar, S. R. A., Bos, T. S., Dahlseid, T. A., Ensing, B., Stoll, D. R., Forré, P., & Pirok, B. W. J. (2024). Enhancing LC×LC separations through multi-task Bayesian optimization. Journal of Chromatography A, 1726, Article 464941.