14 List of Publications

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14 List of Publications

1. Reaction Coordinates and the Transition-Vector Approximation to the IRC W.-J. van Zeist, A. H. Koers, L. P. Wolters, F. M. Bickelhaupt J. Chem. Theory Comput. 2008, 4, 920–928

DOI: 10.1021/ct700214v

2. Alkali-Metal-Supported Bismuth Polyhedra – Principles and Theoretical Studies K. Yu. Monakhov, G. Linti, L. P. Wolters, F. M. Bickelhaupt

Inorg. Chem. 2011, 50, 5755–5762 DOI: 10.1021/ic200596c

3. Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective L. P. Wolters, F. M. Bickelhaupt

ChemistryOpen 2012, 1, 96–105 DOI: 10.1002/open.201100015

4. Nonlinear d¹⁰-ML2 Transition Metal Complexes L. P. Wolters, F. M. Bickelhaupt

5. In Silico Design of Heteroaromatic Half-Sandwich Rh^I Catalysts for Acetylene [2+2+2] Cyclotrimerization: Evidence of a Reverse Indenyl Effect

L. Orian, L. P. Wolters, F. M. Bickelhaupt Chem. Eur. J. 2013, 19, 13337–13347

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Chemical Bonding and Catalysis

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6. Understanding E2 versus SN2 Competition under Acidic and Basic Conditions L. P. Wolters, Y. Ren, F. M. Bickelhaupt

7. The Many Faces of Halogen Bonding: A Review of Theoretical Models and Methods L. P. Wolters, P. Schyman, M. J. Pavan, W. L. Jorgensen, F. M. Bickelhaupt, S. Kozuch

WIREs Comput. Mol. Sci. 2014, 4, 523–540 DOI: 10.1002/wcms.1189

8. d Regime, s Regime and Intrinsic Bite-Angle Flexibility: New Concepts for Designing d¹⁰-MLn Catalysts

L. P. Wolters, W.-J. van Zeist, F. M. Bickelhaupt Chem. Eur. J. 2014, 20, 11370–11381

DOI: 10.1002/chem.201403237

9. Controlling the Oxidative Addition of Aryl Halides to Au(I) I. Fernández, L. P. Wolters, F. M. Bickelhaupt

J. Comput. Chem. 2014, 35, 2140–2145 DOI: 10.1002/jcc.23734

10. Covalency in Resonance-Assisted Halogen Bonds Demonstrated with Cooperativity in N-Halo-Guanine Quartets

L. P. Wolters, N. W. G. Smits, C. Fonseca Guerra Phys. Chem. Chem. Phys. 2015, 17, 1585–1592 DOI: 10.1039/c4cp03740e

11. The Activation Strain Model & Molecular Orbital Theory L. P. Wolters, F. M. Bickelhaupt

WIREs Comput. Mol. Sci. 2015, 5, 323–343 DOI: 10.1002/wcms.1221

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12. Selective C–H and C–C Bond Activation: Electronic Regimes as a Tool for Designing d¹⁰ MLn Catalysts

L. P. Wolters, F. M. Bickelhaupt Chem. Asian J. 2015, 5, 2272–2282 DOI: 10.1002/asia.201500368

13. Role of Steric Attraction and Bite-Angle Flexibility in Metal-Mediated C–H Bond Activation

L. P. Wolters, R. Koekkoek, F. M. Bickelhaupt ACS Catal. 2015, 5, 5766–5775

DOI: 10.1021/acscatal.5b01354

14. d¹⁰-ML2 Complexes: Structure, Bonding, and Catalytic Activity L. P. Wolters, F. M. Bickelhaupt

In Structure and Bonding (Eds.: O. Eisenstein, S. Macgregor), Springer, Berlin, 2016 DOI: 10.1007/430_2014_14

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