Publications

Theoretical Chemistry – ACMM – Department of Chemistry – Faculty of Sciences – Vrije Universiteit Amsterdam

Publications

Selected Publications in Bickhaulp group

1. M. A. van Bochove, G. Roos, C. Fonseca Guerra, T. A. Hamlin, F. M. Bickelhaupt ––– ”How Mg2+ Ions Lower the SN2@P Barrier in Enzymatic Triphosphate Hydrolysis” ––– Chem. Commun. 2018, 54, 3448-3451 (Cover).

2. T. A. Hamlin, B. van Beek, L. P. Wolters, F. M. Bickelhaupt ––– ”Nucleophilic Substitution in Solution: Activation Strain Analysis of Weak and Strong Solvent Effects” ––– Chem. Eur. J. 2018, 24, 5927-5938.

3. F. M. Bickelhaupt, K. N. Houk ––– “Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model” ––– Angew. Chem. 2017, 129, 10204-10221 (Frontispiece & Cover); Angew. Chem. Int. Ed. 2017, 56, 10070-10086 (Frontispiece & Cover).

4. B. J. Levandowski, T. A. Hamlin, F. M. Bickelhaupt, K. N. Houk ––– ”The Role of Orbital Interactions and Activation Strain (Distortion Energies) on Reactivities in the Normal and Inverse Electron-Demand Cycloadditions of Strained and Unstrained Cycloalkenes” ––– J. Org. Chem. 2017, 82, 8668-8675.

5. M. G. Goesten, R. Hoffmann, F. M. Bickelhaupt, E. J. M. Hensen ––– “8-Coordinate Fluoridein a Silicate Double-4-Ring” ––– Proc. Nat. Acad. Sci. 2017, 114, 828-833 (highlighted in: Science 2017, 355, 592-593).

6. M. G. Goesten, M. Rahm, F. M. Bickelhaupt, E. J. M. Hensen ––– “Cesium’s Off-the-map Valence Orbital” ––– Angew. Chem. 2017, 129, 9904-9908; Angew. Chem. Int. Ed. 2017, 56, 9772-9776.

7. E. Vengut-Climent, I. Gomez-Pinto, R. Lucas, P. Penalver, A. Avino, C. Fonseca Guerra, F. M. Bickelhaupt, R. Eritja, C. Gonzalez, J. C. Morales ––– “Glucose-Nucleobas**e Pseudo Base Pairs: Biomolecular Interactions within DNA” ––– [Angew. Chem. 2016, 128, 8785-8789](http://onlinelibrary.wiley.com/wol1/doi/10.1002/ange.201603510/abstract); [Angew. Chem. Int. Ed. 2016**, 55, 8643-8647](http://onlinelibrary.wiley.com/wol1/doi/10.1002/anie.201603510/full).

8. M. G. Goesten, C. Fonseca Guerra, F. Kapteijn, J. Gascon, F. M. Bickelhaupt ––– “Six-coordinate Group-13 Complexes: Role of d Orbitals and Electron-Rich Multi-center Bonding” ––– Angew. Chem. Int. Ed. 2015, 54, 12034-12038 (VIP + Cover).

9. J. J. A. G. Kamps, J. Huang, J. Poater, C. Xu, B. J. G. E. Pieters, A. Dong, J. Min, W. Sherman, T. Beuming, F. M. Bickelhaupt, H. Li, J. Mecinovic ––– “Chemical Basis for the Recognition of Trimethyllysine by Epigenetic Reader Proteins” ––– Nature Commun. 2015, 6, 8911/1-12.

10. F. Hering, J. Nitsch, U. Paul, A. Steffen, F. M. Bickelhaupt, U. Radius ––– “Bite-Angle Bending as a Key for Understanding Group-10 Metal Reactivity of d10-[M(NHC)2] Complexes with Sterically Modest NHC Ligands” ––– Chem. Sci. 2015, 6, 1426-1432.

11. L. P. Wolters, F. M. Bickelhaupt ––– “The Activation Strain Model & Molecular Orbital Theory“ ––– WIRES Comput. Mol. Sci. 2015, 5, 324-343.

12. J. Dommerholt, O. van Rooijen, A. Borrmann, C. Fonseca Guerra, F. M. Bickelhaupt, F. L. van Delft ––– “H**ighly Accelerated Inverse Electron-Demand Cycloaddition of Electron-Deficient Azides with Aliphatic Cyclooctynes” ––– [Nature Commun. 2014**, 5, 5378/1-7](http://dx.doi.org/10.1038/ncomms6378).

13. L. P. Wolters, W. J. van Zeist, F. M. Bickelhaupt ––– “d Regime, s Regime and Intrinsic Bite-Angle Flexibility: New Concepts for Designing d10-MLn Catalysts” ––– Chem. Eur. J. 2014, 20, 11370-11381 (cover).

14. I. Fernandez, F. M. Bickelhaupt ––– “Activation Strain Model and Molecular Orbital Theory: Understanding and Designing Chemical Reactions of Chemical Reactivity” ––– Chem. Soc. Rev. 2014, 43, 4953-4967.

15. H. Zijlstra, T. Leon, A. de Cozar, C. Fonseca Guerra, D. Byrom, A. Riera, X. Verdaguer, F. M. Bickelhaupt ––– “Stereodivergent SN2@P Reactions of Borane Oxazaphospholidines: Experimental and Theoretical Studies” ––– J. Am. Chem. Soc. 2013, 135, 4483-4491.

16. J. Poater, M. Swart, C. Fonseca Guerra, F. M. Bickelhaupt ––– “Selectivity in DNA Replication. Interplay of Steric Shape, Hydrogen Bonds, π-Stacking and Solvent Effects” ––– Chem. Commun. 2011, 47, 7326-7328.

17. J. Wassenaar, E. Jansen, W.-J. van Zeist, F. M. Bickelhaupt, M. A. Siegler, A. L. Spek, J. N. H. Reek ––– “Catalyst Selection based on Intermediate Stability measured by Mass Spectrometry” ––– Nature Chem. 2010, 2, 417-421 (News of the Week in C&EN 2010, April 5, p. 7).

18. S. C. A. H. Pierrefixe, C. Fonseca Guerra, B. van Stralen, J. N. P. van Stralen, F. M. Bickelhaupt ––– “Hypervalent Carbon Atom. “Freezing” the SN2 Transition State“ ––– Angew. Chem. 2009, 121, 6591-6593; Angew. Chem. Int. Ed. 2009, 48, 6469-6471.

19. M. Swart, F. M. Bickelhaupt ––– “QUILD: QUantum-regions Interconnected by Local Descriptions” ––– J. Comput. Chem. 2008, 29, 724-734.

20. S. C. A. H. Pierrefixe, F. M. Bickelhaupt ––– “Aromaticity. Molecular Orbital Picture of an Intuitive Concept” ––– Chem. Eur. J. 2007, 13, 6321-6328.

21. C. Fonseca Guerra, J.-W. Handgraaf, E. J. Baerends, F. M. Bickelhaupt ––– “Voronoi Deformation Density (VDD) charges. Assessment of the Mulliken, Bader, Hirshfeld, Weinhold and VDD methods for Charge Analysis” ––– J. Comput. Chem. 2004, 25, 189-210.

22. G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, T. Ziegler ––– “Chemistry with ADF“ ––– J. Comput. Chem. 2001, 22, 931-967.

23. F. M. Bickelhaupt, E. J. Baerends ––– “Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry” ––– In: Rev. Comput. Chem.; K. B. Lipkowitz and D. B. Boyd, Eds.; Wiley-VCH: New York, 2000, Vol. 15, pp. 1-86.

24. F. M. Bickelhaupt ––– “Understanding Reactivity with Kohn-Sham MO Theory. The E2-SN2 Mechanistic Spectrum and other Concepts” ––– J. Comput. Chem. 1999, 20, 114-128.1096-987X(19990115)20:1%3C114::AID-JCC12%3E3.0.CO;2-L)

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