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Publications

(2) P. A. Kraakman, J.-M. Valk, H. A. G. Niederländer, D. B. E. Brouwer, F. M. Bickelhaupt, W. H. de Wolf, F. Bickelhaupt, C. H. Stam
Unusual Reactivity of Small Cyclophanes: Nucleophilic Attack on 11-Chloro- and 8,11-Dichloro[5]metacyclophane
J. Am. Chem. Soc. 1990, 112, 6638-6646.

(3) F. M. Bickelhaupt, R. H. Fokkens, L. J. de Koning, N. M. M. Nibbering, E. J. Baerends, S. J. Goede, F. Bickelhaupt
Isolated Excited Electronic States in the Unimolecular Gas-Phase Ion Dissociation Processes of the Radical Cations of Isocyanogen and Cyanogen
Int. J. Mass Spectrom. Ion Processes 1991, 103, 157-168.

(4) F. M. Bickelhaupt, L. J. de Koning, N. M. M. Nibbering, E. J. Baerends
Multistep Processes in Gas-Phase Reactions of Halomethyl Anions XCH₂^- (X = Cl, Br) with CH₃X and NH₃
J. Phys. Org. Chem. 1992, 5, 179-190.

(5) F. M. Bickelhaupt, N. M. M. Nibbering, E. M. van Wezenbeek, E. J. Baerends
Central Bond in the Three CN^• Dimers NC–CN, CN–CN and CN–NC: Electron Pair Bonding and Pauli Repulsion Effects
J. Phys. Chem. 1992, 96, 4864-4873.

(6) F. M. Bickelhaupt, L. J. de Koning, N. M. M. Nibbering
Anionic Ether Cleavage Reactions of THF in the Gas Phase
Tetrahedron 1993, 49, 2077-2092.

(7) F. M. Bickelhaupt, L. J. de Koning, N. M. M. Nibbering
Base-Induced Imine-Forming 1,2-Elimination Reactions in the Gas Phase
J. Org. Chem. 1993, 58, 2436-2441.

(8) F. M. Bickelhaupt, N. M. M. Nibbering, E. J. Baerends, T. Ziegler
Theoretical Investigation on Base-Induced 1,2-Eliminations in the Model System F^- + CH₃CH₂F. The Role of the Base as Catalyst
J. Am. Chem. Soc. 1993, 115, 9160-9173.

(9) F. M. Bickelhaupt, M. Solà, P. v. R. Schleyer
Theoretical Investigation on the Relative Stability of XSSX and X₂SS Isomers (X = F, Cl, CH₃)
J. Comput. Chem. 1995, 16, 465-477.

(10) F. M. Bickelhaupt, T. Ziegler, P. v. R. Schleyer
Oxidative Insertion as Frontside S_N2 Substitution: Theoretical Investigation of the Model Reaction System Pd + CH₃Cl
Organometallics 1995, 14, 2288-2296.

(11) H. Kudo, M. Hashimoto, K. Yokoyama, C. H. Wu, A. E. Dorigo, F. M. Bickelhaupt, P. v. R. Schleyer
Structure and Stability of the Li₂CN Molecule. An Experimental and ab Initio Study
J. Phys. Chem. 1995, 99, 6477-6482.

(12) F. M. Bickelhaupt, G. J. H. Buisman, L. J. de Koning, N. M. M. Nibbering, E. J. Baerends
Gas-Phase Base-Induced 1,4-Eliminations: Occurrence of Single-, Double- and Triple-Well E1cb Mechanisms
J. Am. Chem. Soc. 1995, 117, 9889-9899.

(13) F. M. Bickelhaupt, E. J. Baerends, N. M. M. Nibbering
The Effect of Microsolvation on E2 and S_N2 Reactions. Theoretical Study of the Model System F^- + C₂H₅F + nHF
Chem. Eur. J. 1996, 2, 196-207.

(14) F. M. Bickelhaupt, T. Ziegler, P. v. R. Schleyer
CH₃^• is Planar Due to H-H Steric Repulsion. Theoretical Study of MH₃^• and MH₃Cl (M = C, Si, Ge, Sn)
Organometallics 1996, 15, 1477-1487.

(15) F. M. Bickelhaupt, N. J. R. van Eikema Hommes, C. Fonseca Guerra, E. J. Baerends
The Carbon-Lithium Electron Pair Bond in (CH₃Li)_n (n = 1, 2, 4)
Organometallics 1996, 15, 2923-2931.

(16) F. M. Bickelhaupt, R. Hoffmann, R. D. Levine
"Forbidden" Four-Center Reactions: Molecular Orbital Considerations for N₂ + N₂ and N₂ + N₂⁺
J. Phys. Chem. A 1997, 101, 8255-8263.

(17) F. M. Bickelhaupt, U. Radius, A. W. Ehlers, R. Hoffmann, E. J. Baerends
Might BF and BNR₂ be alternatives to CO? A theoretical quest for new ligands in organometallic chemistry
New J. Chem. 1998, 1-3.

(18) U. Radius, F. M. Bickelhaupt, A. W. Ehlers, N. Goldberg, R. Hoffmann
Is CO a Special Ligand in Organometallic Chemistry? Theoretical Investigation of AB, Fe(CO)₄(AB) and Fe(AB)₅ (AB = N₂, CO, BF, SiO)
Inorg. Chem. 1998, 37, 1080-1090.

(19) A. W. Ehlers, E. J. Baerends, F. M. Bickelhaupt, U. Radius
Alternatives to the CO Ligand: Coordination of Isolobal Analogues BF, BNH₂, BN(CH₃)₂ and BO? in Mono- and Binuclear First-Row Transition Metal Complexes
Chem. Eur. J. 1998, 4, 210-221.

(20) F. M. Bickelhaupt, B. Neumüller, M. Plate, K. Dehnicke
Kristallstruktur und Bindungsverhältnisse von [W(O-t-Bu)₄(THF)]
Z. Anorg. Allg. Chem. 1998, 624, 1455-1459.

(21) F. M. Bickelhaupt, A. Diefenbach, S. P. de Visser, L. J. de Koning, N. M. M. Nibbering
Nature of the Sulfur-Sulfur Three-Electron Bond in H₂S\SH₂⁺
J. Phys. Chem. A 1998, 102, 9549-9553.

(22) S. P. de Visser, F. M. Bickelhaupt, L. J. de Koning, N. M. M. Nibbering
Sulfur-Sulfur  Three-Electron Bond Dissociation Enthalpies of Dialkylsulfide Dimer Radical Cations
Int. J. Mass Spectrom. Ion Processes 1998, 179/180, 43-54.

(23) F. M. Bickelhaupt, F. Bickelhaupt
1,4-Diphosphabutadiyne: A Realistic Target for Synthesis? A Theoretical Study on C₂P₂, C₂N₂, Cr(CO)₅PCCP, and (CO)₅Cr(PCCP)Cr(CO)₅
Chem. Eur. J. 1999, 5, 162-174.

(24) F. M. Bickelhaupt
Understanding Reactivity with Kohn-Sham MO Theory. The E2-S_N2 Mechanistic Spectrum and other Concepts
J. Comput. Chem. 1999, 20, 114-128.

(25) A. Diefenbach, F. M. Bickelhaupt
Koordinationseigenschaften der isolobalen Phosphaniminato- und Cyclopentadienyl-Liganden in TiCl₃(NPH₃), TiCl₃Cp, ReO₃(NPH₃) und ReO₃Cp
Z. Anorg. Allg. Chem. 1999, 625, 892-900.

(26) 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.

(27) C. Fonseca Guerra, F. M. Bickelhaupt, J. G. Snijders, E. J. Baerends
The Nature of the Hydrogen Bond in DNA Base Pairs: the Role of Charge Transfer and Resonance Assistance
Chem. Eur. J. 1999, 5, 3581-3594.

(28) C. Fonseca Guerra, F. M. Bickelhaupt, J. G. Snijders, E. J. Baerends
Hydrogen Bonding in DNA Base Pairs: Reconciliation of Theory and Experiment
J. Am. Chem. Soc.  2000, 122, 4117-4128.

(29) F. M. Bickelhaupt, E. J. Baerends
Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry
In: Reviews in Computational Chemistry; K. B. Lipkowitz and D. B. Boyd, Eds.; Wiley-VCH: New York, 2000, Vol. 15, pp. 1-86.

(30) A. Diefenbach, F. M. Bickelhaupt, G. Frenking
The Nature of the Transition Metal-Carbonyl Bond and the Question about the Valence Orbitals of Transition Metals. A Bond Energy Decomposition Analysis of TM(CO)₆^q (TM^q = Hf^2-, Ta^1-, W⁰, Re¹⁺, Os²⁺, Ir³⁺)
J. Am. Chem. Soc. 2000, 122, 6449-6458.

(31) K. T. Giju, F. M. Bickelhaupt, G. Frenking
Structure and Bonding of Transition Metal-Boryl Compounds. Theoretical Study of [(PH₃)₂(CO)ClOs-BR₂] and [(PH₃)₂(CO)₂ClOs-BR₂] (BR₂ = BH₂, BF₂, B(OH)₂, B(OCH=CHO), BCat)
Inorg. Chem. 2000, 39, 4776-4785.

(32) B. Neumüller, F. Schmock, R. Krimse, A. Voigt, A. Diefenbach, F. M. Bickelhaupt, K. Dehnicke
(Ph₄P)S₆ - eine Verbindung mit dem cyclischen Radikalanion S₆^-•
Angew. Chem. 2000, 112, 4753-4755.
Angew. Chem. Int. Ed. 2000, 39, 4580-4582.

(33) 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.

(34) A. Diefenbach, F. M. Bickelhaupt
Oxidative Addition of Pd to C-H, C-C and C-Cl Bonds. Importance of Relativistic Effects in DFT Calculations
 J. Chem. Phys. 2001, 115, 4030-4040.

(35) F. M. Bickelhaupt
Base-Induced 1,4-Elimination: Insights from Theory and Mass Spectrometry
Mass Spectrom. Rev. 2001, 20, 347-361..

(36) C. Fonseca Guerra, F. M. Bickelhaupt, J. G. Snijders, E. J. Baerends
Tackling DNA with Density Functional Theory: Development and Application of Parallel and Order-N DFT Methods
In: Comput. Chem.: Rev. Curr. Trends; Leszczynski, J., Ed.; World Scientific: New Jersey, 2002, Vol. 7, pp. 17-61.

(37) 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.

(38) 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.

(39) C. Fonseca Guerra, F. M. Bickelhaupt, E. J. Baerends
Orbital Interactions in Hydrogen Bonds Important for Cohesion in Molecular Crystals and Mismatched Pairs of DNA Bases
Cryst. Growth Des. 2002, 2, 239-245.

(40) F. M. Bickelhaupt, E. J. Baerends
The Case for Steric Repulsion Causing the Staggered Conformation of Ethane
Angew. Chem. 2003, 115, 4315-4320. 
Angew. Chem. Int. Ed. 2003, 42, 4183-4188.
 
(41) C. Fonseca Guerra, F. M. Bickelhaupt
Orbital Interactions and Charge Redistribution in Weak Hydrogen Bonds: the Watson-Crick AT Mimic Adenine–2,4-Difluorotoluene
J. Chem. Phys. 2003, 119, 4262-4273.

(42) K. Senthilkumar, F. C. Grozema, F. M. Bickelhaupt, L. D. A. Siebbeles
Charge transport in columnar stacked triphenylenes: effects of conformational fluctuations on charge transfer integrals and site-energies
J. Chem. Phys. 2003, 119, 9809-9817.

(43) K. Senthilkumar, F. C. Grozema, C. Fonseca Guerra, F. M. Bickelhaupt, L. D. A. Siebbeles
Mapping the Sites for Selective Oxidation of Guanines in DNA
J. Am. Chem. Soc. 2003, 125, 13658-13659 (communication).

(44) 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. 

(45) C. Fonseca Guerra, F. M. Bickelhaupt, E. J. Baerends
Hydrogen Bonding in Mimics of Watson-Crick Base Pairs involving C–H Proton-Donor and F Proton-Acceptor Groups. A Theoretical Study
ChemPhysChem 2004, 5, 481-487.

(46) A. Diefenbach, F. M. Bickelhaupt
Activation of H–H, C–H, C–C and C–Cl Bonds by Pd(0). Insight from the Activation Strain Model
J. Phys. Chem. A 2004, 108, 8460-8466.

(47) G. Th. de Jong, M. Solà, L. Visscher, F. M. Bickelhaupt
Ab Initio Benchmark Study for Oxidative Addition of CH₄ to Pd. Importance of Basis-Set Flexibility and Polarization
J. Chem. Phys. 2004, 121, 9982-9992.

(48) 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).

(49) C. Fonseca Guerra, T. van der Wijst, F. M. Bickelhaupt
Theoretical Study of Substituent Effects on Hydrogen Bonding in Watson-Crick Base Pairs
Structural Chemistry 2005, 16, 211-221.

(50) A. Diefenbach, G. Th. de Jong, F. M. Bickelhaupt
Fragment-Oriented Design of Catalysts based on the Activation Strain Model
Molec. Phys. 2005, 103, 995-998.

(51) A. Diefenbach, G. Th. de Jong, F. M. Bickelhaupt
Activation of H–H, C–H, C–C and C–Cl Bonds by Pd and PdCl^–. Understanding Anion Assistance in C–X Bond Activation
J. Chem. Theory Comput. 2005, 1, 286-298.

(52) G. Th. de Jong, D. P. Geerke, A. Diefenbach, F. M. Bickelhaupt
DFT Benchmark Study for the Oxidative Addition of CH₄ to Pd. Performance of various functionals
Chem. Phys. 2005, 313, 261-270.

(53) A. Diefenbach, F. M. Bickelhaupt
Activation of C–H, C–C and C–I Bonds by Pd and cis-Pd(CO)₂I₂. Catalyst–Substrate Adaptation
J. Organomet. Chem. 2005, 690, 2191-2199.

(54) G. Th. de Jong, D. P. Geerke, A. Diefenbach, M. Solà, F. M. Bickelhaupt
Oxidative Addition of the Ethane C–C Bond to Pd. An Ab Initio Benchmark and DFT Validation Study
J. Comput. Chem. 2005, 26, 1006-1020.

(55) R. S. Bon, B. van Vliet, N. E. Sprenkels, R. F. Schmitz, F. J. J. de Kanter, C. V. Stevens, M. Swart, F. M. Bickelhaupt, M. B. Groen, R. V. A. Orru
Multicomponent Synthesis of 2-Imidazolines
J. Org. Chem. 2005, 70, 3542-3553

(56) A. P. Bento, M. Solà, F. M. Bickelhaupt
Ab Initio and DFT Benchmark Study for Nucleophilic Substitution at Carbon (S_N2@C) and Silicon (S_N2@Si)
J. Comput. Chem. 2005, 26, 1497-1504.

(57) K. Senthilkumar, F. C. Grozema, C. Fonseca Guerra, F. M. Bickelhaupt, F. D. Lewis, Y. A. Berlin, M. A. Ratner, L. D. A. Siebbeles
Absolute Rates of Hole Transfer in DNA
J. Am. Chem. Soc 2005, 127, 14894-14903.

(58) H. Verbraak, J. N. P. van Stralen, J. Bouwman, J. de Klerk, D. Verdes, H. Linnartz, F. M. Bickelhaupt
High-Resolution Infrared Spectroscopy of the Charge-Transfer Complex [Ar-N₂]^+•: A Combined Experimental/Theoretical Study
J. Chem. Phys. 2005, 123, 144305.

(59) G. Th. de Jong, F. M. Bickelhaupt
Oxidative Addition of the Fluoromethane C–F Bond to Pd. An Ab Initio Benchmark and DFT Validation Study
J. Phys. Chem. A 2005, 109, 9685-9699.

(60) F. M. Bickelhaupt, H. 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.

(61) C. Fonseca Guerra, F. M. Bickelhaupt
Watson-Crick Hydrogen Bonds: Nature and Role in DNA Replication
In: Modern Methods for Theoretical Physical Chemistry of Biopolymers; E. B. Starikov, J. P. Lewis, S. Tanaka, Eds.; Elsevier: Amsterdam, 2006, 79-97.

(62) C. Fonseca Guerra, E. J. Baerends, F. M. Bickelhaupt
Orbital Interactions and Charge Redistribution in Weak Hydrogen Bonds: the Watson-Crick GC mimic involving C–H Proton Donor and F Proton Acceptor Groups
Int. J. Quantum Chem. 2006, 106, 2428-2443.

(63) F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Structure and Bonding of Methyl Alkali Metal Molecules
J. Mol. Model. 2006, 11, 563-568.

(64) M. Remko, M. Swart, F. M. Bickelhaupt
Theoretical Study of Structure, pK_a, Lipophilicity, Solubility, Absorption and Polar Surface Area of some Centrally Acting Antihypertensives
Bioorg. Med. Chem. 2006, 14, 1715-1728.

(65) C. Fonseca Guerra, F. M. Bickelhaupt
Substituent Effects on Hydrogen Bonds in DNA - A Kohn-Sham DFT Approach
In: Computational studies of RNA and DNA; J. Sponer, F. Lankas, Eds.; Springer: Berlin, 2006, 2, 463-484.

(66) M. Swart, F. M. Bickelhaupt
Optimization of Strong and Weak Coordinates
Int. J. Quantum Chem. 2006, 106, 2536-2544.

(67) J. Poater, M. Solà, F. M. Bickelhaupt
Hydrogen–Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist
Chem. Eur. J. 2006, 12, 2889-2895.

(68) J. Poater, M. Solà, F. M. Bickelhaupt
A Model of the Chemical Bond Must be Rooted in Quantum Mechanics, Provide Insight, and Possess Predictive Power
Chem. Eur. J. 2006, 12, 2902-2905.

(69) C. Fonseca Guerra, T. van der Wijst, F. M. Bickelhaupt
Supramolecular Switches Based on the GC Watson-Crick Pair. Effect of Neutral and Ionic Substituents
Chem. Eur. J. 2006, 12, 3032-3042.

(70) M. Swart, F. M. Bickelhaupt
Proton Affinities of Anionic Bases: Trends Across the Periodic Table, Structural Effects and DFT Validation
J. Chem. Theory Comput. 2006, 2, 281-287.

(71) G. Th. de Jong, F. M. Bickelhaupt
Oxidative Addition of the Chloromethane C–Cl Bond to Pd. An Ab Initio Benchmark and DFT Validation Study
J. Chem. Theory Comput. 2006, 2, 322-335.

(72) F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Covalence in Highly Polar Bonds. Structure and Bonding of Methyl Alkalimetal Oligomers (CH₃M)_n (M = Li - Rb; n = 1, 4)
J. Chem. Theory Comput. 2006, 2, 965-980.

(73) C. Fonseca Guerra, F. M. Bickelhaupt, S. Saha, F. Wang
Adenine Tautomers: Relative Stabilities, Ionization Energies, and Mismatch with Cytosine
J. Phys. Chem. A 2006, 110, 4012-4020.

(74) G. Th. de Jong, R. Visser, F. M. Bickelhaupt
Oxidative Addition to Main Group versus Transition Metals. Insights from the Activation Strain Model
J. Organomet. Chem. 2006, 691, 4341-4349.

(75) M. Swart, E. Rösler, F. M. Bickelhaupt
Proton Affinities of Main-Group Element Hydrides and Noble Gases: Trends Across the Periodic Table, Structural Effects and DFT Validation
J. Comput. Chem. 2006, 27, 1486-1493.

(76) E. Matito, J. Poater, F. M. Bickelhaupt, M. Solà
The Bonding in Methylalkalimetal Oligomers (CH₃M)_n (M = Li - K; n = 1, 4). Agreement and divergences between AIM and ELF Analyses
J. Phys. Chem. B 2006, 110, 7189-7198.

(77) G. Th. de Jong, A. Kovács, F. M. Bickelhaupt
Oxidative Addition of Hydrogen Halides and Dihalogens to Pd. Trends in Reactivity and Relativistic Effects
J. Phys. Chem. A 2006, 110, 7943-7951.

(78) M. A. van Bochove, M. Swart, F. M. Bickelhaupt
Nucleophilic Substitution at Phosphorus (S_N2@P): Disappearance and Reappearance of Reaction Barriers
J. Am. Chem. Soc. 2006, 128, 10738-10744.

(79) J. N. P. van Stralen, F. M. Bickelhaupt
Oxidative Addition versus Dehydrogenation of Methane, Silane and Heavier AH₄ Congeners Reacting with Palladium
Organometallics 2006, 25, 4260-4268.

(80) C. Fonseca Guerra, T. van der Wijst, F. M. Bickelhaupt
Nanoswitches Based on DNA Base Pairs. Why Adenine–Thymine is Less Suitable than Guanine–Cytosine
ChemPhysChem 2006, 7, 1971-1979.

(81) T. van der Wijst, C. Fonseca Guerra, M. Swart, F. M. Bickelhaupt
Performance of Various Density Functionals for the Hydrogen Bonds in DNA Base Pairs
Chem. Phys. Lett. 2006, 426, 415-421.

(82) A. Krapp, F. M. Bickelhaupt, G. Frenking
Orbital Overlap and Chemical Bonding
Chem. Eur. J. 2006, 12, 9196-9216.

(83) S. Saha, F. Wang, C. Fonseca Guerra, F. M. Bickelhaupt
Outer Valence Orbital Response to Proton Transfer in Prototropic Tautomeric Processes of Adenine
J. Comput. Meth. Sci. Eng. 2006, 6, 251-267.

(84) M. Swart, M. Solà, F. M. Bickelhaupt
Energy Landscapes of Nucleophilic Substitution (S_N2) Reactions: A Comparison of Density Functional Theory and Coupled Cluster Methods
J. Comput. Chem. 2007, 28, 1551-1560.

(85) F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Highly Polar Bonds and the Meaning of Covalency and Ionicity - Structure and Bonding of Alkalimetal Hydride Oligomers
Faraday Discuss. 2007, 135, 451-468.

(86) F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Covalent versus Ionic Bonding in Alkalimetal Fluoride Oligomers
J. Comput. Chem. 2007, 28, 238-250.

(87) J. Poater, R. Visser, M. Solà, F. M. Bickelhaupt
Polycyclic Benzenoids. Why Kinked is More Stable than Straight
J. Org. Chem. 2007, 72, 1134-1142.

(88) M. Remko, M. Swart, F. M. Bickelhaupt
Conformational Behavior of Basic Monomeric Building Units of Glycosaminoglycans. Isolated Systems and Solvent Effects
J. Phys. Chem. B 2007, 111, 2313-2321.

(89) G. Th. de Jong, F. M. Bickelhaupt
Catalytic Carbon–Halogen Bond Activation. Trends in Reactivity, Selectivity and Solvation
J. Chem. Theory Comput. 2007, 3, 514-529.

(90) S. C. A. H. Pierrefixe, F. M. Bickelhaupt
Aromaticity. Molecular Orbital Picture of an Intuitive Concept
Chem. Eur. J. 2007, 13, 6321-6328.

(91) A. P. Bento, F. M. Bickelhaupt
Nucleophilic Substitution at Silicon (S_N2@Si) via a Central Reaction Barrier
J. Org. Chem. 2007, 72, 2201-2207.

(92) G. Th. de Jong, F. M. Bickelhaupt
Transition-State Energy and Position along the Reaction Coordinate in an Extended Activation Strain Model
ChemPhysChem 2007, 8, 1170-1181.

(93) L. Orian, J. N. P. van Stralen, F. M. Bickelhaupt
Cyclotrimerization Reactions Catalyzed by Rh(I) Half-Sandwich Complexes: a Mechanistic Density Functional Study
Organometallics 2007, 26, 3816.

(94) J. Poater, F. M. Bickelhaupt, M. Solà
Didehydrophenanthrenes: Structure, Singlet–Triplet Splitting, and Aromaticity
J. Phys. Chem. A 2007, 111, 5063-5070.

(95) F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Table Salt and other Alkalimetal Chloride Oligomers: Structure, Stability and Bonding
Inorg. Chem. 2007, 46, 5411-5418.

(96) M. Swart, E. Rösler, F. M. Bickelhaupt
Proton Affinities in Water of Maingroup-Element Hydrides. Effects of Hydration and Methyl Substitution
Eur. J. Inorg. Chem. 2007, 3646-3654.

(97) M. Swart, T. van der Wijst, C. Fonseca Guerra, F. M. Bickelhaupt
π–π Stacking Tackled with Density Functional Theory
J. Mol. Model. 2007, 13, 1245-1257.

(98) M. A. van Bochove, M. Swart, F. M. Bickelhaupt
Nucleophilic Substitution at Phosphorus Centers (S_N2@P)
ChemPhysChem 2007, 8, 2452-2463.

(99) S. C. A. H. Pierrefixe, F. M. Bickelhaupt
Hypervalence and the Delocalizing versus Localizing Propensities of H₃^-, Li₃^-, CH₅^- and SiH₅^-
Struct. Chem. 2007, 18, 813-819.

(100) C. Fonseca Guerra, F. M. Bickelhaupt
DNA Replication. Polymerase-Induced Steric Fit in Concert with Watson-Crick Hydrogen Bonding
In: Computational Proteomics; M. J. Ramos, Ed.; Transworld Research Network: Kerala, India, 2008, pp. 25-38.

(101) W.-J. van Zeist, C. Fonseca Guerra, F. M. Bickelhaupt
PyFrag – Streamlining Your Reaction Path Analysis
J. Comput. Chem. 2008, 29, 312-315.

(102) M. Swart, F. M. Bickelhaupt
QUILD: QUantum-regions Interconnected by Local Descriptions
J. Comput. Chem. 2008, 29, 724-734.

(103) J. Poater, J. J. Dannenberg, M. Solà, F. M. Bickelhaupt
Biphenyls, Bond Paths and Repulsions: Do the Ortho and Ortho' Substituents in Biphenyls Repel or Attract (Bind to) Each Other?
Int. J. Chem. Model. 2008, 1, 63-78.

(104) S. C. A. H. Pierrefixe, C. Fonseca Guerra, F. M. Bickelhaupt
Hypervalent Silicon versus Carbon: Ball-in-a-Box Model
Chem. Eur. J. 2008, 14, 819-828.

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

(106) C. Fonseca Guerra, E. J. Baerends, F. M. Bickelhaupt
Watson-Crick Base Pairs with Thiocarbonyl Groups: How Sulfur Changes the Hydrogen Bonds in DNA
Cent. Eur. J. Chem. 2008, 6, 15-21.

(107) M. A. van Bochove, F. M. Bickelhaupt
Nucleophilic Substitution at C, Si and P: How Solvation Affects the Shape of Reaction Profiles
Eur. J. Org. Chem. 2008, 649-654.

(108) F. M. Bickelhaupt, J. K. Nagle, W. L. Klemm
The Role of s–p Orbital Mixing in the Bonding of Second-Period Diatomic Molecules
J. Phys. Chem. A 2008, 112, 2437-2446.

(109) A. T. P. Carvalho, M. Swart, J. N. P. van Stralen, P. A. Fernandes, M. J. Ramos, F. M. Bickelhaupt
Mechanism of Thioredoxin-Catalyzed Disulfide Reduction. Activation of the Buried Thiol and Role of the Variable Active-Site Residues
J. Phys. Chem. B 2008, 112, 2511-2523

(110) A. P. Bento, M. Solà, F. M. Bickelhaupt
E2 and S_N2 Reactions of X^– + CH₃CH₂X (X = F, Cl). An Ab Initio and DFT Benchmark Study
J. Chem. Theory Comput. 2008, 4, 929-940.
Erratum: J. Chem. Theory Comput. 2010, 6, 1445.

(111) S. C. A. H. Pierrefixe, J. Poater, C. Im, F. M. Bickelhaupt
Hypervalent versus Nonhypervalent Carbon in Noble-Gas Complexes
Chem. Eur. J. 2008, 14, 6901-6911.

(112) S. C. A. H. Pierrefixe, F. M. Bickelhaupt
Aromaticity and Antiaromaticity in 4-, 6-, 8- and 10-Membered Conjugated Hydrocarbon Rings
J. Phys. Chem. A 2008, 112, 12816-12822.

(113) S. C. A. H. Pierrefixe, F. M. Bickelhaupt
Aromaticity and Bond Delocalization in Heterocyclic and Inorganic Benzene Analogs
Aust. J. Chem. 2008, 61, 209-215.

(114) A. P. Bento, F. M. Bickelhaupt
Frontside versus Backside S_N2 Substitution at Group-14 Atoms. Origin of Reaction Barriers and Reasons for their Absence
Chem. Asian J. 2008, 3, 1783-1792.

(115) U. Radius, F. M. Bickelhaupt
Bonding of Imidazole-2-ylidene Ligands in Nickel Complexes
Organometallics 2008, 27, 3410-3414.

(116) G. Paragi, E. Szájli, F. Bogár, L. Kovács, C. Fonseca Guerra, F. M. Bickelhaupt
Hydrogen Bonding of 3- and 5-Methyl-6-aminouracils with Natural DNA Bases
New J. Chem. 2008, 32, 1981-1987.

(117) G. Barone, C. Fonseca Guerra, N. Gambino, A. Silvestri, A. Lauria, A. M. Almerico, F. M. Bickelhaupt
Intercalation of Daunomycin into Stacked DNA Base Pairs. DFT Study of an Anticancer Drug
J. Biomol. Struct. Dyn. 2008, 26, 115-130.

(118) L. Orian, W.-J. van Zeist, F. M. Bickelhaupt
Linkage Isomerism of Nitriles in Rhodium Half-Sandwich Metallacycles
Organometallics 2008, 27, 4028-4030 (communication).

(119) A. P. Bento, F. M. Bickelhaupt
Nucleophilicity and Leaving-Group Ability in Frontside and Backside S_N2 Reactions
J. Org. Chem. 2008, 73, 7290-7299.

(120) M. J. van Eis, S. van Loon, M. Lutz, A. L. Spek, W. H. de Wolf, F. Bickelhaupt, W.-J. van Zeist, F. M. Bickelhaupt
Tricarbonylchromium Complexes of [5]- and [6]Metacyclophane: An Experimental and Theoretical Study
Tetrahedron 2008, 64, 11641-11646.

(121) A. T. P. Carvalho, P. A. Fernandes, M. Swart, J. N. P. van Stralen, F. M. Bickelhaupt, M. J. Ramos
Role of the Variable Inner Residues of the CXYC Motif on the Function of Thioredoxin Family Oxidoreductases
J. Comput. Chem. 2009, 30, 710-724.

(122) U. Radius, F. M. Bickelhaupt
Bonding Capabilities of Imidazole-2-ylidene Ligands in Group-10 Transition-Metal Chemistry
Coord. Chem. Rev. 2009, 253, 678-686.

(123) T. van der Wijst, C. Fonseca Guerra, M. Swart, F. M. Bickelhaupt, B. Lippert
Rare Tautomers of 1-Methyluracil and 1-Methylthymine: Tuning Relative Stabilities through Coordination to Pt^II Complexes
Chem. Eur. J. 2009, 15, 209-218.

(124) M. A. van Bochove, M. Swart, F. M. Bickelhaupt
Stepwise Walden Inversion in Nucleophilic Substitution at Phosphorus
Phys. Chem. Chem. Phys. 2009, 11, 259-267.

(125) M. Palusiak, C. Fonseca Guerra, F. M. Bickelhaupt
π-Electronic Communication through Mono- and Multinuclear Gold(I) Complexes
Int. J. Quantum Chem. 2009, 109, 2507-2519.

(126) G. Th. de Jong, F. M. Bickelhaupt
Bond Activation by Group-11 Transition-Metal Cations
Can. J. Chem. 2009, 87, 806-817.

(127) D. Hugas, S. Simon, M. Duran, C. Fonseca Guerra, F. M. Bickelhaupt
Dihydrogen Bonding: Donor–Acceptor Bonding (AH•••HX) versus H₂ Molecule (A-H₂-X)
Chem. Eur. J. 2009, 15, 5814-5822.

(128) Z. Gomez-Sandoval, E. Pena, C. Fonseca Guerra, F. M. Bickelhaupt, M. A. Mendez-Rojas, G. Merino
A Helicoid Ferrocene
Inorg. Chem. 2009, 48, 2714-2716 (communication).

(129) M. Swart, M. Solà, F. M. Bickelhaupt
Switching between OPTX and PBE exchange functionals
J. Comput. Meth. Sci. Eng. 2009, 9, 69-77.

(130) W.-J. van Zeist, R. Visser, F. M. Bickelhaupt
The Steric Nature of the Bite Angle
Chem. Eur. J. 2009, 15, 6112-6115 (communication).

(131) 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.

(132) Z. Vokacova, F. M. Bickelhaupt, J. Sponer, V. Sychrovsky
Structural Interpretation of J-coupling Constants in Guanosine and Deoxy-Guanosine: Modeling the Effects of Sugar Pucker, Backbone Conformation and Base Pairing
J. Phys. Chem. A 2009, 113, 8379-8386.

(133) N. Pérez-Peralta, R. Juárez, E. Cerpa, F. M. Bickelhaupt, G. Merino
Bonding of Xenon Hydrides
J. Phys. Chem. A 2009, 113, 9700.

(134) S. C. A. H. Pierrefixe, C. Fonseca Guerra, S. J. M. van Stralen, J. N. P. van Stralen, F. M. Bickelhaupt
Hypervalent Carbon Atom. "Freezing" the S_N2 Transition State
Angew. Chem. 2009, 121, 6591-6593;
Angew. Chem. Int. Ed. 2009, 48, 6469-6471.

(135) S. A. Sulway, R. Girshfeld, S. A. Solomon, C. A. Muryn, J. Poater, M. Solà, F. M. Bickelhaupt, R. A. Layfield
Alkali Metal Complexes of Silyl-Substituted Ansa-(Tris)Allyl Ligands: Metal-, Co-Ligand and Substituent-Dependent Stereochemistry
Eur. J. Inorg. Chem. 2009, 4157-4167.

(136) M. Swart, M. Solà, F. M. Bickelhaupt
A New All-Round DFT functional based on Spin States and S_N2 barriers
J. Chem. Phys. 2009, 130, 094103/1-9.

(137) S. Osuna, M. Swart, E. J. Baerends, F. M. Bickelhaupt, M. Solà
Homolytic versus Heterolytic Dissociation of Alkalimetal Halides. The Effect of Microsolvation
ChemPhysChem 2009, 10, 2955-2967.

(138) I. Fernandez, F. M. Bickelhaupt, F. P. Cossio
Double Group Transfer Reactions: Role of Activation Strain and Aromaticity for Reaction Barriers
Chem. Eur. J. 2009, 15, 13022-13032.

(139) W.-J. van Zeist, F. M. Bickelhaupt
Trends and anomalies in H–AH_n and CH₃–AH_n bond strengths (AH_n = CH₃, NH₂, OH, F)
Phys. Chem. Chem. Phys. 2009, 11, 10317-10322.

(140) M. Swart, M. Solà, F. M. Bickelhaupt
Constraining Optimized Exchange
In: Handbook of Computational Chemistry Research; C. T. Collett and C. D. Robson, Eds.; Nova Science: Hauppauge, NY, 2010, pp. 97-125.

(141) J. Poater, M. Solà, F. M. Bickelhaupt
Twisted Phenanthrene and Other Molecular Victims of Steric Repulsion
Int. J. Chem. Model. 2010, 2, 181-194.

(142) W.-J. van Zeist, Y. Ren, F. M. Bickelhaupt
Halogen versus Halide Electronic Structure
Sci. China Ser. B-Chem. 2010, 53, 210-215.

(143) C. Fonseca Guerra, T. van der Wijst, J. Poater, M. Swart, F. M. Bickelhaupt
Adenine versus Guanine Quartets in Aqueous Solution. Dispersion-Corrected DFT Study on the Differences in π-Stacking and Hydrogen-Bonding Behavior
Theor. Chem. Acc. 2010, 125, 245-252.

(144) T. van der Wijst, B. Lippert, M. Swart, C. Fonseca Guerra, F. M. Bickelhaupt
Differential Stabilization of Adenine Quartets (A₄) by Anions and Cations
J. Biol. Inorg. Chem. 2010, 15, 387-397.

(145) W.-J. van Zeist, F. M. Bickelhaupt
Comment on "The Interplay between Steric and Electronic Effects in S_N2 Reactions"
Chem. Eur. J. 2010, 16, 5538-5541.

(146) R. Scheffelaar, M. Paravidino, A, Znabet, R. F. Schmitz, F. J. J. de Kanter, M. Lutz, A. L. Spek, C. Fonseca Guerra, F. M. Bickelhaupt, M. B. Groen, E. Ruijter, R. V. A. Orru
Scope and Limitations of an Efficient Four Component Reaction for Dihydropyridin-2-ones
J. Org. Chem. 2010, 75, 1723-1732.

(147) F. M. Bickelhaupt, C. Fonseca Guerra, N. S. Zefirov
C(CN)₅^–: Transition State or Intermediate?
Mendeleev Commun. 2010, 20, 72-73.

(148) W.-J. van Zeist, F. M. Bickelhaupt
The Activation Strain Model of Chemical Reactivity
Org. Biomol. Chem. 2010, 8, 3118-3127.

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

(150) C. T. Martha, W.-J. van Zeist, F. M.Bickelhaupt, H. Irth, W. M. A. Niessen
Mass Spectrometry of Silver-Adducted Ferrocenyl Catalyst Complexes in Continuous-Flow Reaction Detection Systems. Part I: Fragmentation in MSⁿ
J. Mass Spectrom. 2010, 45, 1332-1343.

(151) M. Swart, M. Sola, F. M.Bickelhaupt
Density Functional Calculations of E2 and S_N2 Reactions: Effects of the Choice of Method, Algorithm and Numerical Accuracy
J. Chem. Theory Comput. 2010, 6, 3145-3152.

(152) R. J. Mulder, C. Fonseca Guerra, F. M. Bickelhaupt
Methyl Cation Affinities of Neutral and Anionic Maingroup-Element Hydrides: Trends Across the Periodic Table and Correlation with Proton Affinities
J. Phys. Chem. A 2010, 114, 7604-7608.

(153) W.-J. van Zeist, F. M. Bickelhaupt
Steric Nature of the Bite Angle. A Closer and a Broader Look
Dalton Trans. 2011, 40, 3028-3038.

(154) 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.

(155) T. Fievez, B. Pinter, P. Geerlings, F. M. Bickelhaupt, F. De Proft
Regioselectivity in Electrophilic Aromatic Substitution: Insights from Interaction Energy Decomposition Potentials
Eur. J. Org. Chem. 2011, 2958-2968.

(156) R. Juarez, C. Zavala-Oseguera, J. O. C. Jimenez-Halla, F. M. Bickelhaupt, G. Merino
Radon Hydrides: Structure and Bonding
Phys. Chem. Chem. Phys. 2011, 13, 2222-2227.

(157) J. M. Ruiz, R. J. Mulder, C. Fonseca Guerra, F. M. Bickelhaupt
Steric Effects on Alkyl Cation Affinities of Maingroup-Element Hydrides
J. Comput. Chem. 2011, 32, 681-688.

(158) M. Swart, M. Sola, F. M.Bickelhaupt
Inter- and Intramolecular Dispersion Interactions
J. Comput. Chem. 2011, 32, 1117-1127.

(159) J. Szolomájer, G. Paragi, G. Batta, C. Fonseca Guerra, F. M. Bickelhaupt, Z. Kele, P. Pádár, Z. Kupihára, L. Kovács
3-Substituted Xanthines as Promising Candidates for Quadruplex Formation: Computational, Synthetic and Analytical Studies
New J. Chem. 2011, 35, 476-482.
Hot Article, read the blog.

(160) G. Paragi, L. Kovács, Z. Kupihár, J. Szolomájer, B. Penke, C. Fonseca Guerra, F. M. Bickelhaupt
Neutral and Positively Charged New Purine Tetramer Structures: A Computational Study of Xanthine and Uric Acid Derivatives
New J. Chem. 2011, 35, 119-126.

(161) D. A. Megger, C. Fonseca Guerra, J. Hoffmann, B. Brutschy, F. M. Bickelhaupt, J. Müller
Contiguous Metal-Mediated Base Pairs Comprising Two Ag^I Ions
Chem. Eur. J. 2011, 17, 6533-6544.

(162) I. Fernandez, F. P. Cossio, F. M. Bickelhaupt
Aromaticity and Activation Strain Analysis of [3+2] Cycloaddition Reactions Between Group 14 Heteroallenes and Triple Bonds
J. Org. Chem. 2011, 76, 2310-2314.

(163) S. A. Solomon, F. M. Bickelhaupt, R. A. Layfield, M. Nilsson, J. Poater, M. Solà
A Donor-Functionalized, Silyl-Substituted Pentadienyllithium: Structural Insight from Experiment and Theory
Chem. Commun. 2011, 47, 6162-6164.

(164) D. A. Megger, C. Fonseca Guerra, F. M. Bickelhaupt, J. Müller
Silver(I)-Mediated Hoogsteen-Type Base Pairs
J. Inorg. Biochem. 2011, 105, 1398-1404.

(165) C. Fonseca Guerra, H. Zijlstra, G. Paragi, F. M. Bickelhaupt
Telomere Structure and Stability: Covalency in Hydrogen Bonds, Not Resonance Assistance, Causes Cooperativity in Guanine Quartets
Chem. Eur. J. 2011, 17, 12612-12622.

(166) K. Y. Monakhov, G. Linti, L. P. Wolters, F. M. Bickelhaupt
Alkali-Metal-Supported Bismuth Polyhedra - Principles and Theoretical Studies
Inorg. Chem. 2011, 50, 5755-5762.

(167) C. Fonseca Guerra, Z. Szekeres, F. M. Bickelhaupt
Remote Communication in DNA-Based Nanoswitch
Chem. Eur. J. 2011, 17, 8816-8818 (communication).

(168) J. M. Ruiz, C. Fonseca Guerra, F. M. Bickelhaupt
tert-Butyl Cation Affinities of Maingroup-Element Hydrides: Effect of Methyl-Substituents at Protophilic Center
J. Phys. Chem. A 2011, 115, 8310-8315.

(169) J. O. C. Jimenez-Halla, F. M. Bickelhaupt, M. Solà
Organomagnesium Clusters: Structure, Stability, and Bonding in Archetypal Models
J. Organomet. Chem. 2011, 696, 4104-4111.

(170) K. Seubert, C. Fonseca Guerra, F. M. Bickelhaupt, J. Müller
Chimeric GNA/DNA Metal-Mediated Base Pairs
Chem. Commun. 2011, 47, 11041-11043.

(171) J. Poater, F. Feixas, F. M. Bickelhaupt, M. Solà
All-Metal Aromatic Clusters M₄^2– (M = B, Al, and Ga). Are π-Electrons Distortive or Not?
Phys. Chem. Chem. Phys. 2011, 13, 20673-20681.

(172) S. B. A. de Beer, L. A. H. van Bergen, K. Keijzer, V. Rea, H. Venkataraman, C. Fonseca Guerra, F. M. Bickelhaupt, N. P. E. Vermeulen, J. N. M. Commandeur, D. P. Geerke
The Role of Plasticity in Computational Rationalization Studies on Regioselectivity in Testosterone Hydroxylation by Cytochrome P450 BM3 Mutants
Curr. Drug Metab. 2012, 13, 155-166.

(173) I. Fernandez, F. M. Bickelhaupt
Alder-Ene Reaction: Aromaticity and Activation Strain Analysis
J. Comput. Chem. 2012, 33, 509-516.

(174) C. Kobelt, C. Burschka, R. Bertermann, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke
Synthesis and Structural Characterisation of Neutral Pentacoordinate Silicon(IV) Complexes with a Tridentate Dianionic N,N,S Chelate Ligand
Dalton Trans. 2012, 41, 2148-2162.

(175) P. Pogany, A. Kovacs, Z. Varga, F. M. Bickelhaupt, R. J. M. Konings
Theoretical Structure on the Structure and Bonding in ThC₂ and UC₂
J. Phys. Chem. A 2012, 116, 747-755.