Below, please find a selection of my publications. Feel free to ask me for a reprint ! See also the following sections with more details about my publications:
Selected Publications
L. de Azevedo Santos, P. Vermeeren, F. M. Bickelhaupt, C. Fonseca Guerra ––– "”Hydridic Hydrogen-Bond Donors” Are Not Hydrogen-Bond Donors" ––– J. Am. Chem. Soc. 2024, 146, 25701–25709.
D. Rodrigues Silva, E. Blokker, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt ––– "Nature and Strength of Group-14 A–A' Bonds" ––– Chem. Sci. 2024, 15, 1648-1656 (Cover, Special Collection FRSC).
X. Wu, F. M. Bickelhaupt, J. Xie ––– "Solvent-Induced Dual Nucleophiles and the α-Effect in the SN2 versus E2 Competition" ––– Phys. Chem. Chem. Phys. 2024, 26, 11320-11330 (Hot Paper).
C. Nieuwland, R. Verdijk, C. Fonseca Guerra, F. M. Bickelhaupt ––– "More Electropositive is More Electronegative: Atom Size Determines C=X Group Electronegativity" ––– Chem. Eur. J. 2024, 29, e202304161 (Special Collection KNCV 120 years).
L. de Azevedo Santos, S. van der Voort, S. R. Burema, C. Fonseca Guerra, F. M. Bickelhaupt ––– "Blueshift in Trifurcated Hydrogen Bonds: A Tradeoff between Tetrel Bonding and Steric Repulsion" ––– ChemPhysChem 2024, 25, e202300480/1-9 (Cover + Invited Cover Profile).
F. M. Bickelhaupt, I. Fernandez ––– "What Defines Electrophilicity in Carbonyl Compounds" ––– Chem. Sci. 2024, 15, 3980-3987.
L. Staronova, K. Yamazaki, H. Shi, F. M. Bickelhaupt, T. A. Hamlin, D. J. Dixon ––– "Cobalt-Catalyzed Enantio- and Regioselective C(sp3)-H Alkenylation of Thioamides" ––– Angew. Chem. 2024, 136; Angew. Chem. Int. Ed. 2024, 63, online.
L. de Azevedo Santos, D. E. Trujillo-González, J. O. C. Jiménez-Halla, F. M. Bickelhaupt, M. Solà ––– "Stabilization of Diborynes versus Destabilization of Diborenes by coordination of Lewis bases. Unraveling the Dichotomy" ––– Chem. Eur. J. 2024, 29, e202303185/1-8.
S. E. Beutick, S. Yu, L. Orian, F. M. Bickelhaupt, T. A. Hamlin ––– "Understanding the Retro-Cope Reaction of Linear Alkynes" ––– ChemistryEurope 2024, 2, e202300072/1-10.
I. Fernandez, F. M. Bickelhaupt, D. Svantunek ––– "Unraveling the Bürgi Dunitz Angle with Precision: The Power of a Two-Dimensional Energy Decomposition Analysis" ––– J. Chem. Theory Comput. 2023, 19, 7300-7306.
H. A. Rodríguez, F. M. Bickelhaupt, I. Fernández ––– "Origin of the Bürgi-Dunitz Angle" ––– ChemPhysChem 2023, 24, e202300379/1-6 (Cover).
J. Poater, P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt, M. Solà ––– “On the Existence of Collective Interactions Reinforcing the Metal–Ligand Bond in Organometallic Interactions" ––– Nature Commun. 2023, 3872/1-4.
E. Blokker, M. ten Brink, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt ––– “Origin of the Captodative Effect: The Lone-Pair Shielded Radical" ––– ChemistryEurope 2023, 1, e202300006/1-8 (Cover). Highlighted in C2W and C2W International.
T. Hansen, P. Vermeeren, K. W. J. Zijderveld, F. M. Bickelhaupt, T. A. Hamlin ––– "The SN2 versus E2 Competition of Cyclic Ethers" ––– Chem. Eur. J. 2023, 28, e202301308/1-12.
C. Nieuwland, P. Vermeeren, F. M. Bickelhaupt, C. Fonseca Guerra ––– “Understanding Chemistry with the Symmetry-Decomposed Voronoi Deformation Density (VDD) Charge Analysis" ––– J. Comput. Chem. 2023, 44, 2108-2119.
L. de Azevedo Santos, T. C. Ramalho, T. A. Hamlin, F. M. Bickelhaupt ––– “Intermolecular Covalent Interactions: Nature and Directionality" ––– Chem. Eur. J. 2023, 28, e202203791/1-8. Highlighted in C2W and C2W International.
P. Vermeeren, F. M. Bickelhaupt ––– “The Abnormally Long and Weak Methylidyne C–H Bond" ––– Nat. Sci. 2023, 3, e20220039.
S. Yu, E. H. Tiekink, P. Vermeeren, F. M. Bickelhaupt, T. A. Hamlin ––– “How Bases Catalyze Diels-Alder Reactions" ––– Chem. Eur. J. 2022, 28, e202203121/1-8.
T. Hansen, P. Vermeeren, F. M. Bickelhaupt, T. A. Hamlin ––– “Stability of Alkyl Carbocations" ––– Chem. Comm. 2022, 58, 12050-12053 (Cover). Highlighted in C2W. Highlighted in C2W International. Highlighted in Chemistry World.
E. Blokker, W.-J. van Zeist, X. Sun, J. Poater, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt ––– "Methyl Substitution Destabilizes Alkyl Radicals" ––– Angew. Chem. 2022, 134, e202207477/1-6; Angew. Chem. Int. Ed. 2022, 61, e202207477/1-6. Highlighted in C2W. Highlighted by ARC CBBC.
P. Vermeeren, M. Dalla Tiezza, M. E. Wolf, M. E. Lahm, W. D. Allen, H. F. Schaefer III, T. A. Hamlin, F. M. Bickelhaupt ––– "Pericyclic Reaction Benchmarks: Hierarchical Computations Targeting CCSDT(Q)/CBS and Analysis of DFT Performance" ––– Phys. Chem. Chem. Phys. 2022, 24, 18028-18042 (Themed Collection 2022 PCCP HOT Articles).
C. Nieuwland, T. A. Hamlin, C. Fonseca Guerra, G. Barone, F. M. Bickelhaupt ––– "B-DNA Structure and Stability: The Role of Nucleotide Composition and Order" ––– ChemistryOpen 2022, 11, e202100231/1-14 (Quantum Bioinorganic Chemistry (QBIC) special collection, Cover & Cover Profile).
T. Hansen, X. Sun, M. Dalla Tiezza, W.-J. van Zeist, J. Poater, T. A. Hamlin, F. M. Bickelhaupt ––– "C(spn)–X (n = 1–3) Bond Activation by Palladium" ––– Chem. Eur. J. 2022, 28, e202103953/1-7.
T. Hansen, J. C. Roozee, F. M. Bickelhaupt, T. A. Hamlin ––– "How Solvation Influences the SN2 versus E2 Competition" ––– J. Org. Chem. 2022, 87, 1805-1813.
J. J. A. G. Kamps, R. Belle, J. Poater, K. Kumar, B. J. G. E. Pieters, T. Brown, T. D. W. Claridge, R. S. Paton, F. M. Bickelhaupt, A. Kawamura, C. J. Schofield, J. Mecinovic ––– "Reading and Erasing of the Phosphonium Analogue of Trimethyllysine by Epigenetic Proteins" ––– Commun. Chem. 2022, 5, 27/1-11.
E. Blokker, X. Sun, J. Poater, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt ––– "The Chemical Bond: When Atom Size Instead of Electronegativity Difference Determines Trends in Bond Strength" ––– Chem. Eur. J. 2021, 27, 15616-15622 (Cover, Communication). Highlighted in ChemistryViews, 27 October 2021. Highlighted in C2W, 12 November 2021. Highlighted in C2W International, (issue 5) 2021. Highlighted in Chemistry World, 16 November 2021. Highlighted in Nature Briefing, 17 November 2021.
P. Vermeeren, W.-J. van Zeist, T. A. Hamlin, C. Fonseca Guerra, F. M. Bickelhaupt ––– "Not Carbon s–p Hybridization, but Coordination Number Determines C–H and C–C Bond Length" ––– Chem. Eur. J. 2021, 27, 7074-7079 (Cover, Communication).
T. Hansen, J. C. Roozee, F. M. Bickelhaupt, T. A. Hamlin ––– "How Solvation Influences the SN2 versus E2 Competition" ––– J. Org. Chem. 2022, 87, 1805-1813.
P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt ––– "Chemical Reactivity from an Activation Strain Perspective" ––– Chem. Commun. 2021, 57, 5880-5896 (Feature Article, Cover).
T. A. Hamlin, F. M. Bickelhaupt, I. Fernandez ––– "The Pauli-Repulsion Lowering Concept in Catalysis" ––– Acc. Chem. Res. 2021, 54, 1972-1981 (Cover).
P. Vermeeren, M. Dalla Tiezza, M. van Dongen, I. Fernandez, F. M. Bickelhaupt, T. A. Hamlin ––– "Lewis Acid-Catalyzed Diels-Alder Reactions: Reactivity Trends Across the Periodic Table" ––– Chem. Eur. J. 2021, 27, 10610-10620.
D. Rodrigues Silva, L. de Azevedo Santos, T. A. Hamlin, C. Fonseca Guerra, M. P. Freitas, F. M. Bickelhaupt ––– "The Gauche Effect in XCH2CH2X Revisited" ––– ChemPhysChem 2021, 22, 641-648.
P. Vermeeren, M. T. Doppert, F. M. Bickelhaupt, T. A. Hamlin ––– "How Metallylene Catalysts Activate Small Molecules" ––– Chem. Sci. 2021, 12, 4526-45335.
P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt, I. Fernandez ––– "Bifunctional Hydrogen Bond Donor-Catalyzed Diels-Alder Reactions: Origin of Selectivity and Rate Enhancement" ––– Chem. Eur. J. 2021, 27, 5180-5190 (Cover, Hot Paper).
S. Yu, P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt ––– "How Oriented External Electric Fields Modulate Reactivity" ––– Chem. Eur. J. 2021, 27, 5683-5693 (Cover).
K. Oberdorf, A. Hanft, J. Ramler, I. Krummenacher, F. M. Bickelhaupt, J. Poater, C. Lichtenberg ––– "Bismuth Amides (Re-)Investigated: Mediators of Facile and Highly Selective Pn–Pn Radical Coupling Reactions (Pn = N, P, As)" ––– Angew. Chem. 2021, 133, 6513-6518; Angew. Chem. Int. Ed. 2021, 60, 6441-6445.
P. Vermeeren, T. Hansen, P. Jansen, M. Swart, T. A. Hamlin, F. M. Bickelhaupt ––– "A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition" ––– Chem. Eur. J. 2020, 26, 15538-15548 (Cover, issue #1000).
S. C. C. van der Lubbe, P. Vermeeren, C. Fonseca Guerra, F. M. Bickelhaupt––– “The Nature of Nonclassical Carbonyl Ligands Explained by Kohn-Sham Molecular Orbital Theory" ––– Chem. Eur. J. 2020, 26, 15690-15699 (issue #1000).
P. Vermeeren, T. A. Hamlin, I. Fernandez, F. M. Bickelhaupt ––– "Origin of Rate Enhancement and Asynchronicity in Iminium Catalyzed Diels-Alder Reactions" ––– Chem. Sci. 2020, 11, 8105-8112 (Cover).
B. J. G. E. Pieters, M. H. M. Wuts, J. Poater, K. Kumar, P. B. White, J. J. A. G. Kamps, W. Sherman, G. J. M. Pruijn, R. S. Paton, T. Beuming, F. M. Bickelhaupt, J. Mecinovic ––– "Mechanism of Biomolecular Recognition of Trimethyllysine by the Fluorinated Aromatic Cage of Epigenetic Reader Proteins" ––– Commun. Chem. 2020, 3, 69/1-12.
J. Jian, J. Poater, P. B. White, C. J. McKenzie, F. M. Bickelhaupt, J. Mecinovic ––– "Probing Halogen–π versus CH–π Interactions in Molecular Balance" ––– Org. Lett. 2020, 22, 7870-7873.
A. Narsaria, F. Rauch, J. Krebs, P. Endres, A. Friedrich, I. Krummenacher, H. Braunschweig, M. Finze, J. Nitsch, F. M. Bickelhaupt, T. B. Marder ––– "Computationally Guided Molecular Design to Minimize the LE/CT Gap in D-π-A Fluorinated Triarylboranes for Efficient TADF via D and π-Bridge Tuning" ––– Adv. Funct. Mater. 2020, 30, 2002064/1-15.
P. Vermeeren, T. A. Hamlin, I. Fernandez, F. M. Bickelhaupt ––– "How Lewis Acids Catalyze Diels-Alder Reactions" ––– Angew. Chem. 2020, 132, 6260-6265; Angew. Chem. Int. Ed. 2020, 59, 6201-6206.
P. Vermeeren, S. C. C. van der Lubbe, C. Fonseca Guerra, F. M. Bickelhaupt, T. A. Hamlin ––– "Understanding Chemical Reactivity Using the Activation Strain Model" ––– Nature Protoc. 2020, 15, 649-667.
A. K. Narsaria, J. Poater, C. Fonseca Guerra, A. W. Ehlers, T. A. Hamlin, K. Lammertsma, F. M. Bickelhaupt ––– "Distortion-Controlled Red-Shift of Organic Dye Molecules" ––– Chem. Eur. J. 2020, 26, 2080-2093.
T. Bettens, M. Alonso, F. De Proft, T. A. Hamlin, F. M. Bickelhaupt ––– "Ambident Nucleophilic Substitution: Understanding Non-HSAB Behavior through Activation Strain and Conceptual DFT Analyses" ––– Chem. Eur. J. 2020, 26, 3884-3893.
T. A. Hamlin, I. Fernandez, F. M. Bickelhaupt ––– “How Dihalogens Catalyze Michael Addition Reactions” ––– Angew. Chem. 2019, 131, 9015-9020; Angew. Chem. Int. Ed. 2019, 58, 8922-8926 (Highlighted in Chemistry World: “Quantum mechanical mechanism behind 100-year-old textbook reaction revealed”).
A. K. Narsaria, T. A. Hamlin, K. Lammertsma, F. M. Bickelhaupt ––– “Dual Activation of Aromatic Diels-Alder Reactions" ––– Chem. Eur. J. 2019, 25, 9902-9912 (Cover & Hot Paper).
T. A. Hamlin, B. J. Levandowski, A. K. Narsaria, K. N. Houk, F. M. Bickelhaupt ––– "Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction Energies" ––– Chem. Eur. J. 2019, 25, 6342-6348 (Cover).
X. Sun, M. V. J. Rocha, T. A. Hamlin, J. Poater, F. M. Bickelhaupt ––– "Understanding the Differences Between Iron and Palladium in Cross-Coupling Reactions" ––– Phys. Chem. Chem. Phys. 2019, 21, 9651-9664 (Cover).
J. Ramler, J. Poater, F. Hirsch, B. Ritschel, I. Fischer, F. M. Bickelhaupt, C. Lichtenberg ––– “Facile Insertion of Carbon Monoxide into a Bismuth–Nitrogen Bond" ––– Chem. Sci. 2019, 10, 4169-4176.
Z. Boughlala, C. Fonseca Guerra, F. M. Bickelhaupt ––– ”Cation Affinities throughout The Periodic Table" ––– In: Advances in Inorganic Chemistry; R. van Eldik, R. Puchta, Eds.; Academic Press: San Diego, 2019, Vol. 73, Chapter 6, pp. 123-158 (Thematic volume devoted to ‘Computational Chemistry’). [free access till 10 April 2019]
P. Vermeeren, X. Sun, F. M. Bickelhaupt ––– ”Arylic C–X Bond Activation by Palladium Catalysts: Activation-Strain Analyses of Reactivity Trends” ––– Scientific Reports 2018, 8, 10729/1-10.
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).
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.
B. Ritschel, J. Poater, H. Dengel, F. M. Bickelhaupt, C. Lichtenberg ––– ”Double CH Activation of a Masked Cationic Bismuth Amide” ––– Angew. Chem. 2018, 130, 3887-3891; Angew. Chem. Int. Ed. 2018, 57, 3825-3829.
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).
M. G. Goesten, R. Hoffmann, F. M. Bickelhaupt, E. J. M. Hensen ––– "8-Coordinate Fluoride in a Silicate Double-4-Ring" ––– Proc. Nat. Acad. Sci. 2017, 114, 828-833 (highlighted in: Science 2017, 355, 592-593).
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.
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-Nucleobase Pseudo Base Pairs: Biomolecular Interactions within DNA" ––– Angew. Chem. 2016, 128, 8785-8789; Angew. Chem. Int. Ed. 2016, 55, 8643-8647.
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).
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.
L. P. Wolters, R. Koekkoek, F. M. Bickelhaupt ––– "Role of Steric Attraction and Bite-Angle Flexibility in Metal-Mediated C–H Bond Activation" ––– ACS Catalysis 2015, 5, 5766-5775.
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.
L. P. Wolters, F. M. Bickelhaupt ––– "The Activation Strain Model & Molecular Orbital Theory" ––– WIRES Comput. Mol. Sci. 2015, 5, 324-343.
J. Dommerholt, O. van Rooijen, A. Borrmann, C. Fonseca Guerra, F. M. Bickelhaupt, F. L. van Delft ––– "Highly Accelerated Inverse Electron-Demand Cycloaddition of Electron-Deficient Azides with Aliphatic Cyclooctynes" ––– Nature Commun. 2014, 5, 5378/1-7.
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).
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.
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.
B. M. Day, T. Pugh, D. Hendriks, C. Fonseca Guerra, D. J. Evans, F. M. Bickelhaupt, R. A. Layfield ––– "Normal-to-Abnormal Rearrangement and NHC Activation in Three-Coordinate Iron(II) Carbene Complexes" ––– J. Am. Chem. Soc. 2013, 135, 13338-13341.
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.
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).
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.
T. van der Wijst, C. Fonseca Guerra, M. Swart, F. M. Bickelhaupt, B. Lippert ––– "A Ditopic Ion-Pair Receptor Based on Stacked Nucleobase Quartets" ––– Angew. Chem. 2009, 121, 3335-3337; Angew. Chem. Int. Ed. 2009, 48, 3285-3287.
M. Swart, F. M. Bickelhaupt ––– "QUILD: QUantum-regions Interconnected by Local Descriptions" ––– J. Comput. Chem. 2008, 29, 724-734.
S. C. A. H. Pierrefixe, F. M. Bickelhaupt ––– "Aromaticity. Molecular Orbital Picture of an Intuitive Concept" ––– Chem. Eur. J. 2007, 13, 6321-6328.
M. A. van Bochove, M. Swart, F. M. Bickelhaupt ––– "Nucleophilic Substitution at Phosphorus (SN2@P): Disappearance and Reappearance of Reaction Barriers" ––– J. Am. Chem. Soc. 2006, 128, 10738-10744.
F. M. Bickelhaupt, H. L. Hermann, G. Boche ––– "α-Stabilization of Carbanions: Fluorine Stabilizes more Effectively than the Heavier Halogens" ––– Angew. Chem. 2006, 118, 838-841; Angew. Chem. Int. Ed. 2006, 45, 823-826.
M. Swart, C. Fonseca Guerra, F. M. Bickelhaupt ––– "Hydrogen Bonds of RNA are Stronger than Those of DNA, But NMR Monitors Only Presence of Methyl Substituent in Uracil/Thymine" ––– J. Am. Chem. Soc. 2004, 126, 16718-16719 (communication).
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.
C. Fonseca Guerra, F. M. Bickelhaupt ––– "Orbital Interactions in Strong and Weak Hydrogen Bonds Essential for DNA Replication" ––– Angew. Chem. 2002, 114, 2194-2197; Angew. Chem. Int. Ed. 2002, 41, 2092-2095.
F. M. Bickelhaupt, R. L. DeKock, E. J. Baerends ––– "The Short N-F Bond in N2F+ and How Pauli Repulsion Influences Bond Lengths. Theoretical Study of N2X+, NF3X+ and NH3X+ (X = F, H)" ––– J. Am. Chem. Soc. 2002, 124, 1500-1505.
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.
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.
C. Fonseca Guerra, F. M. Bickelhaupt ––– "Charge Transfer and Environment Effects Responsible for Characteristics of DNA Base Pairing" ––– Angew. Chem. 1999, 111, 3120-3122. Angew. Chem. Int. Ed. 1999, 38, 2942-2945.
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.
Feel free to ask me for a reprint !