Refereed Publications

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(1) F. M. Bickelhaupt, E. J. Baerends, W. Ravenek 
Model Systems for Initial Stages of Oxidative-Addition Reactions. Theoretical Investigation of η1 and η2 Coordination of F2 and H2 to PtCl42- and Cr(CO)5 
Inorg. Chem. 199029, 350-354.

(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. 1990112, 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 1991103, 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. Chem19925, 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. 199296, 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 199349, 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. 199358, 2436-2441.

(8) F. M. Bickelhaupt, E. J. Baerends, N. M. M. Nibbering, 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. 1993115, 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. 199516, 465-477.

(10) F. M. Bickelhaupt, T. Ziegler, P. v. R. Schleyer 
Oxidative Insertion as Frontside SN2 Substitution: Theoretical Investigation of the Model Reaction System Pd + CH3Cl 
Organometallics 199514, 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. 199599, 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. 1995117, 9889-9899.

(13) F. M. Bickelhaupt, E. J. Baerends, N. M. M. Nibbering 
The Effect of Microsolvation on E2 and SN2 Reactions. Theoretical Study of the Model System F- + C2H5F + nHF 
Chem. Eur. J. 19962, 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 199615, 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 199615, 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 1997101, 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. 199837, 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. 19984, 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. 1998624, 1455-1459.

(21) F. M. Bickelhaupt, A. Diefenbach, S. P. de Visser, L. J. de Koning, N. M. M. Nibbering 
Nature of the Three-Electron Bond in H2S\SH2+ 
J. Phys. Chem. A 1998102, 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 1998179/180, 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. 19995, 162-174.

(24) F. M. Bickelhaupt 
Understanding Reactivity with Kohn-Sham MO Theory. The E2-SN2 Mechanistic Spectrum and other Concepts 
J. Comput. Chem. 199920, 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. 1999625, 892-900.

(26) C. Fonseca Guerra, F. M. Bickelhaupt 
 Charge Transfer and Environment Effects Responsible for Characteristics of DNA Base Pairing 
 Angew. Chem. 1999111, 3120-3122. 
 Angew. Chem. Int. Ed. 199938, 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. 19995, 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.  2000122, 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, 2000Vol. 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)6q (TMq = Hf2-, Ta1-, W0, Re1+, Os2+, Ir3+
J. Am. Chem. Soc. 2000122, 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. 200039, 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. 200039, 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. 200122, 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. 2001115, 4030-4040.

(35) F. M. Bickelhaupt
Base-Induced 1,4-Elimination: Insights from Theory and Mass Spectrometry 
Mass Spectrom. Rev. 200120, 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. 2002124, 1500-1505.

(38) C. Fonseca Guerra, F. M. Bickelhaupt 
Orbital Interactions in Strong and Weak Hydrogen Bonds Essential for DNA Replication 
Angew. Chem. 2002114, 2194-2197.
Angew. Chem. Int. Ed. 200241, 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. 20022, 239-245.

(40) F. M. Bickelhaupt, E. J. Baerends 
The Case for Steric Repulsion Causing the Staggered Conformation of Ethane 
Angew. Chem. 2003115, 4315-4320.  
Angew. Chem. Int. Ed. 200342, 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. 2003119, 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. 2003119, 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. 2003125, 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. 200425, 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 20045, 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 2004108, 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. 2004126, 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 200516, 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. 2005103, 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. 20051, 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. 2005690, 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. 200526, 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. 200570, 3542-3553

(56) A. P. Bento, M. Solà, F. M. Bickelhaupt
Ab Initio and DFT Benchmark Study for Nucleophilic Substitution at Carbon (SN2@C) and Silicon (SN2@Si)
J. Comput. Chem200526, 1497-1504 (Cover).

(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. 2005127, 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. 2005123, 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 2005109, 9685-9699.

(60) F. M. Bickelhaupt, H. L. Hermann, G. Boche
α-Stabilization of Carbanions: Fluorine Stabilizes more Effectively than the Heavier Halogens
Angew. Chem. 2006118, 838-841.
Angew. Chem. Int. Ed. 200645, 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. 2006106, 2428-2443.

(63) F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Structure and Bonding of Methyl Alkali Metal Molecules
J. Mol. Model. 200611, 563-568.

(64) M. Remko, M. Swart, F. M. Bickelhaupt
Theoretical Study of Structure, pKa, Lipophilicity, Solubility, Absorption and Polar Surface Area of some Centrally Acting Antihypertensives
Bioorg. Med. Chem. 200614, 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. 2006106, 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. 200612, 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. 200612, 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. 200612, 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. 20062, 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. 20062, 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. 20062, 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 2006110, 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. 2006691, 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. 200627, 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 2006110, 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 2006110, 7943-7951.

(78) 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. 2006128, 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 200625, 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 20067, 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. 2006426, 415-421.

(82) A. Krapp, F. M. Bickelhaupt, G. Frenking
Orbital Overlap and Chemical Bonding
Chem. Eur. J. 200612, 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. 20066, 251-267.

(84) M. Swart, M. Solà, F. M. Bickelhaupt
Energy Landscapes of Nucleophilic Substitution (SN2) Reactions: A Comparison of Density Functional Theory and Coupled Cluster Methods
J. Comput. Chem. 200728, 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. 2007135, 451-468.

(86) F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Covalent versus Ionic Bonding in Alkalimetal Fluoride Oligomers
J. Comput. Chem. 200728, 238-250.

(87) J. Poater, R. Visser, M. Solà, F. M. Bickelhaupt
Polycyclic Benzenoids. Why Kinked is More Stable than Straight
J. Org. Chem. 200772, 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 2007111, 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. 20073, 514-529.

(90) S. C. A. H. Pierrefixe, F. M. Bickelhaupt
Aromaticity. Molecular Orbital Picture of an Intuitive Concept
Chem. Eur. J. 200713, 6321-6328 (Cover).

(91) A. P. Bento, F. M. Bickelhaupt
Nucleophilic Substitution at Silicon (SN2@Si) via a Central Reaction Barrier
J. Org. Chem. 200772, 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 20078, 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 2007111, 5063-5070.

(95) F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra 
Table Salt and other Alkalimetal Chloride Oligomers: Structure, Stability and Bonding
Inorg. Chem. 200746, 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. 200713, 1245-1257.

(98) M. A. van Bochove, M. Swart, F. M. Bickelhaupt
Nucleophilic Substitution at Phosphorus Centers (SN2@P)
ChemPhysChem 20078, 2452-2463 (
Spotlight in Angew. Chem. Int. Ed. 2007, 46, 9138).

(99) S. C. A. H. Pierrefixe, F. M. Bickelhaupt
Hypervalence and the Delocalizing versus Localizing Propensities of H3-, Li3-, CH5- and SiH5- 
Struct. Chem. 200718, 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. 200829, 312-315.

(102) M. Swart, F. M. Bickelhaupt
QUILD: QUantum-regions Interconnected by Local Descriptions
J. Comput. Chem. 200829, 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. 20081, 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. 200814, 819-828 (Cover).

(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. 20084, 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. 20086, 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 (Cover).

(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 2008112, 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 2008112, 2511-2523.

(110) A. P. Bento, M. Solà, F. M. Bickelhaupt
E2 and SN2 Reactions of X + CH3CH2X (X = F, Cl). An Ab Initio and DFT Benchmark Study
J. Chem. Theory Comput. 20084, 929-940
Erratum: J. Chem. Theory Comput. 20106, 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. 200814, 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 2008112, 12816-12822.

(113) S. C. A. H. Pierrefixe, F. M. Bickelhaupt
Aromaticity and Bond Delocalization in Heterocyclic and Inorganic Benzene Analogs
Aust. J. Chem. 200861, 209-215.

(114) A. P. Bento, F. M. Bickelhaupt
Frontside versus Backside SN2 Substitution at Group-14 Atoms. Origin of Reaction Barriers and Reasons for their Absence
Chem. Asian J. 20083, 1783-1792 (
Spotlight in Angew. Chem. Int. Ed. 200847, 7792).

(115) U. Radius, F. M. Bickelhaupt
Bonding of Imidazole-2-ylidene Ligands in Nickel Complexes
Organometallics 200827, 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. 200832, 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. 200826, 115-130.

(118) L. Orian, W.-J. van Zeist, F. M. Bickelhaupt
Linkage Isomerism of Nitriles in Rhodium Half-Sandwich Metallacycles
Organometallics 200827, 4028-4030 (communication).

(119) A. P. Bento, F. M. Bickelhaupt
Nucleophilicity and Leaving-Group Ability in Frontside and Backside SN2 Reactions
J. Org. Chem. 200873, 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 200864, 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. 200930, 710-724.

(122) U. Radius, F. M. Bickelhaupt
Bonding Capabilities of Imidazole-2-ylidene Ligands in Group-10 Transition-Metal Chemistry
Coord. Chem. Rev. 2009253, 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 PtII Complexes
Chem. Eur. J. 200915, 209-218.

(124) M. A. van Bochove, M. Swart, F. M. Bickelhaupt
Stepwise Walden Inversion in Nucleophilic Substitution at Phosphorus
Phys. Chem. Chem. Phys. 200911, 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. 2009109, 2507-2519.

(126) G. Th. de Jong, F. M. Bickelhaupt
Bond Activation by Group-11 Transition-Metal Cations
Can. J. Chem. 200987, 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. 200915, 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. 200948, 2714-2716 (communication).

(129) M. Swart, M. Solà, F. M. Bickelhaupt
Switching between OPTX and PBE exchange functionals
J. Comput. Meth. Sci. Eng. 20099, 69-77.

(130) W.-J. van Zeist, R. Visser, F. M. Bickelhaupt
The Steric Nature of the Bite Angle
Chem. Eur. J. 200915, 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. 2009121, 3335-3337;
Angew. Chem. Int. Ed. 200948, 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 2009113, 8379-8386.

(133) N. Pérez-Peralta, R. Juárez, E. Cerpa, F. M. Bickelhaupt, G. Merino
Bonding of Xenon Hydrides
J. Phys. Chem. A 2009113, 9700.

(134) S. C. A. H. Pierrefixe, S. J. M. van Stralen, J. N. P. van Stralen, C. Fonseca Guerra, F. M. Bickelhaupt
Hypervalent Carbon Atom. "Freezing" the SN2 Transition State

Angew. Chem. 2009121, 6591-6593;
Angew. Chem. Int. Ed. 200948, 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 SN2 barriers
J. Chem. Phys. 2009130, 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 200910, 2955-2965.

(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. 200915, 13022-13032.

(139) W.-J. van Zeist, F. M. Bickelhaupt 
Trends and anomalies in H–AHn and CH3–AHn bond strengths (AHn = CH3, NH2, OH, F)
Phys. Chem. Chem. Phys. 200911, 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. 20102, 181-194.

(142) W.-J. van Zeist, Y. Ren, F. M. Bickelhaupt
Halogen versus Halide Electronic Structure
Sci. China Chem. 201053, 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. 2010125, 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. 201015, 387-397.

(145) W.-J. van Zeist, F. M. Bickelhaupt 
Comment on "The Interplay between Steric and Electronic Effects in SN2 Reactions"
Chem. Eur. J. 201016, 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. 201075, 1723-1732.

(147) F. M. Bickelhaupt, C. Fonseca Guerra, N. S. Zefirov
C(CN)5: Transition State or Intermediate?
Mendeleev Commun. 201020, 72-73.

(148) W.-J. van Zeist, F. M. Bickelhaupt
The Activation Strain Model of Chemical Reactivity
Org. Biomol. Chem. 20108, 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. 20102, 417-421
 (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. 201045, 1332-1343.

(151) M. Swart, M. Sola, F. M.Bickelhaupt
Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm and Numerical Accuracy
J. Chem. Theory Comput. 20106, 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 2010114, 7604-7608.

(153) W.-J. van Zeist, F. M. Bickelhaupt
Steric Nature of the Bite Angle. A Closer and a Broader Look
Dalton Trans. 201140, 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. 201147, 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. 201113, 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. 201132, 681-688.

(158) M. Swart, M. Sola, F. M.Bickelhaupt
Inter- and Intramolecular Dispersion Interactions
J. Comput. Chem. 201132, 1117-1127.

(159) J. Szolomájer, G. Paragi, G. Batta, C. Fonseca Guerra, F. M. Bickelhaupt, Z. Kele, P. Pádár, Z. Kupihár, L. Kovács
3-Substituted Xanthines as Promising Candidates for Quadruplex Formation: Computational, Synthetic and Analytical Studies
New J. Chem. 201135, 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. 201135, 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 AgI Ions
Chem. Eur. J. 201117, 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. 201176, 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. 201147, 6162-6164.

(164) D. A. Megger, C. Fonseca Guerra, F. M. Bickelhaupt, J. Müller
Silver(I)-Mediated Hoogsteen-Type Base Pairs
J. Inorg. Biochem. 2011105, 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. 201117, 12612-12622 (Frontispiece).

(166) K. Y. Monakhov, G. Linti, L. P. Wolters, F. M. Bickelhaupt
Alkali-Metal-Supported Bismuth Polyhedra - Principles and Theoretical Studies
Inorg. Chem. 201150, 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 2011115, 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. 2011696, 4104-4111.

(170) K. Seubert, C. Fonseca Guerra, F. M. Bickelhaupt, J. Müller
Chimeric GNA/DNA Metal-Mediated Base Pairs
Chem. Commun. 201147, 11041-11043.

(171) J. Poater, F. Feixas, F. M. Bickelhaupt, M. Solà
All-Metal Aromatic Clusters M42– (M = B, Al, and Ga). Are π-Electrons Distortive or Not?
Phys. Chem. Chem. Phys. 201113, 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. 201213, 155-166.

(173) I. Fernandez, F. M. Bickelhaupt
Alder-Ene Reaction: Aromaticity and Activation Strain Analysis
J. Comput. Chem. 201233, 509-516 (Cover).

(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. 201241, 2148-2162.

(175) P. Pogany, A. Kovacs, Z. Varga, F. M. Bickelhaupt, R. J. M. Konings
Theoretical Study of the Structure and Bonding in ThC2 and UC2
J. Phys. Chem. A 2012116, 747-755.

(176) J. M. Fonville, M. Swart, Z. Vokacova, V. Sychrovsky, J. E. Sponer, J. Sponer, C. W. Hilbers, F. M. Bickelhaupt, S. S. Wijmenga
Chemical Shifts in Nucleic Acids studied with Density Functional Theory Calculations and Comparison with Experiment
Chem. Eur. J. 201218, 12372-12387.

(177) L. P. Wolters, F. M. Bickelhaupt ––– "Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective" ––– ChemistryOpen 20121, 96-105 (Spotlight in Angew. Chem. Int. Ed. 201251, 5036; Spotlight in Chem. Eur. J. 2012, 18, 6708). ••• open access •••

(178) B. Pinter, T. Fievez, F. M. Bickelhaupt, P. Geerlings, F. De Proft
On the Origin of the Steric Effect
Phys. Chem. Chem. Phys. 201214, 9846-9854.

(179) J. Weiß, B. Theis, S. Metz, C. Burschka, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke
Neutral Pentacoordinate Halogeno- and Pseudohalogenosilicon(IV) Complexes with a Tridentate Dianionic O,N,O or N,N,O Ligand: Synthesis and Structural Characterization in the Solid State and in Solution
Eur. J. Inorg. Chem. 2012, 3216-3228.

(180) I. Fernandez, F. M. Bickelhaupt, F. P. Cossio
Type-I Dyotropic Reactions: Understanding Trends in Barriers
Chem. Eur. J. 201218, 12395-12403 (Cover).

(181) J. Poater, M. Swart, C. Fonseca Guerra, F. M. Bickelhaupt
Solvent Effects on Hydrogen Bonds in Watson-Crick, Mismatched, and Modified DNA Base Pairs
Comput. Theor. Chem. 2012998, 57-63.

(182) H. Szatylowicz, T. M. Krygowski, C. Fonseca Guerra, F. M. Bickelhaupt ––– "Complexes of 4-Substituted Phenolates with HF and HCN: Energy Decomposition and Electronic Structure Analyses of Hydrogen Bonding" ––– J. Comput. Chem. 201334, 696-705.

(183) O. Karahan, V. Aviyente, D. Avci, H. Zijlstra, F. M. Bickelhaupt ––– "A Computational Study on the Reactivity Enhancement in the Free Radical Polymerization of Alkyl α-Hydroxymethacrylate (RHMA) and Acrylate Derivatives" ––– J. Polym. Sci. Part A: Polym. Chem. 201351, 880-889.

(184) G. Paragi, J. Szszolomajer, Z. Kupihar, G. Batta, Z. Kele, P. Padar, B. Penke, H. Zijlstra, C. Fonseca Guerra, F. M. Bickelhaupt, L. Kovacs ––– "Guanine, Xanthine and Uric Acid Assemblies: Comparative Theoretical and Experimental Studies" ––– In: Self-Assembled Guanosine Structures for Molecular Electronic Devices (COST Reference No: 1177); W. Fritzsche, L. Spindler, Eds.; RSC Publishing: Cambridge, 2013, pp. 179-193.

(185) M. El-Hamdi, J. Poater, F. M. Bickelhaupt, M. Sola ––– "X2Y2 Isomers: Tuning Structure and Relative Stability through Electronegativity Differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te)" ––– Inorg. Chem. 201352, 2458-2465.

(186) G. Paragi, Z. Kupihar, C. Fonseca Guerra, F. M. Bickelhaupt, L. Kovacs ––– "Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of its Self-Assembly and Anion Binding" ––– Molecules 201318, 225-235.

(187) A. Ciesielski, S. Haar, A. Benyei, G. Paragi, C. Fonseca Guerra, F. M. Bickelhaupt, S. Masiero, J. Szolomajer, P. Samori, G. P. Spada, L. Kovacs ––– "Self-Assembly of N3-Substituted Xanthines in the Solid State and at the Solid-Liquid Interface" ––– Langmuir 201329, 7283-7290.

(188) 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. 2013135, 4483-4491.

(189) B. Zarzycki, F. M. Bickelhaupt, U. Radius ––– "Symmetrical P4 Cleavage at Cobalt Half Sandwich Complexes [(η5-C5H5)Co(L)] (L = CO, NHC) - A Computational Case Study on the Mechanism of Symmetrical P4 Degradation to P2 Ligands" ––– Dalton Trans201342, 7468-7481.

(190) I. Fernandez, M. Sola, F. M. Bickelhaupt ––– "Why do Cycloaddition Reactions Involving C60 Prefer [6,6]- over [5,6]-Bonds?" ––– Chem. Eur. J. 201319, 7416-7422.

(191) L. P. Wolters, F. M. Bickelhaupt ––– "Nonlinear d10-ML2 Transition Metal Complexes" ––– ChemistryOpen 20132, 106-114 (CoverSpotlight in Angew. Chem. Int. Ed. 201352, 7344; Spotlight in Chem. Eur. J. 2013, 19, 10078). ••• open access •••

(192) A. Ciesielski, S. Haar, G. Paragi, Z. Kupihar, Z. Kele, S. Masiero, C. Fonseca Guerra, F. M. Bickelhaupt, G. P. Spada, L. Kovacs, P. Samori ––– "Supramolecular H-bonded Porous Networks at Surfaces: Exploiting Primary and Secondary Interactions in a Bi-component Melamine-Xanthine System" ––– Phys. Chem. Chem. Phys. 201315, 12442-12446.

(193) I. Fernandez, F. M. Bickelhaupt, E. Uggerud ––– "Reactivity in Nucleophilic Vinylic Substitution (SNV): SNVπ versus SNVσ Mechanistic Dichotomy" ––– J. Org. Chem. 201378, 8574-8584.

(194) O. Larranaga, A. de Cozar, F. M. Bickelhaupt, R. Zangi, F. P. Cossio ––– "Aggregation and Cooperative Effects in the Aldol Reactions of Lithium Enolates" ––– Chem. Eur. J. 201319, 13761-13773.

(195) G. Barone, C. Fonseca Guerra, F. M. Bickelhaupt ––– "B-DNA Structure and Stability as Function of Nucleic Acid Composition. Dispersion-Corrected DFT Study of Dinucleoside-Monophosphate Single and Double Strands" ––– ChemistryOpen 20132, 186-193 (Spotlight in Angew. Chem. Int. Ed. 201352, 13138). ••• open access •••

(196) M. Swart, F. M. Bickelhaupt ––– "Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H- + CH4 → CH4 + H-" ––– Molecules 201318, 7726-7738.

(197) J. A. Baus, C. Burschka, R. Bertermann, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke ––– "Neutral Six-Coordinate and Cationic Five-Coordinate Silicon(iv) Complexes with Two Bidentate Monoanionic N,S-Pyridine-2-thiolato(-) Ligands" ––– Inorg. Chem. 201352, 10664-10676.

(198) 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. 2013135, 13338-13341.

(199) L. Orian, L. P. Wolters, F. M. Bickelhaupt ––– "In Silico Design of Heteroaromatic Half-Sandwich Rh(I) Catalysts for Acetylene [2+2+2] Cyclotrimerization: Evidence of a Reverse Indenyl Effect" ––– Chem. Eur. J. 201319, 13337-13347 (Cover).

(200) I. Fernandez, F. M. Bickelhaupt ––– "Origin of the "Endo Rule" in Diels-Alder reactions" ––– J. Comput. Chem. 201435, 371-376 (Cover)

(201) L. Orian, M. Swart, F. M. Bickelhaupt ––– "Indenyl Effect Due to Metal Slippage? In Silico Exploration of Rhodium-Catalyzed Acetylene [2+2+2] Cyclotrimerization" ––– ChemPhysChem 201414, 219-228.

(202) I. Fernandez, F. M. Bickelhaupt, F. P. Cossio ––– "Ene-ene-yne Reactions: Activation Strain Analysis and Role of Aromaticity" ––– Chem. Eur. J. 201420, 10791-10801.

(203) L. P. Wolters, Y. Ren, F. M. Bickelhaupt ––– "Understanding E2 versus SN2 Competition under Acidic and Basic Conditions" ––– ChemistryOpen 20143, 29-36 (Spotlight in Angew. Chem. Int. Ed. 201453, 3305; Spotlight in Chem. Eur. J. 2014, 19, 3871). ••• open access •••

(204) M. Palusiak, M. Domagala, J. Dominikowska, F. M. Bickelhaupt ––– "Substituent Effect in Benzene Dication" ––– Phys. Chem. Chem. Phys. 201416, 4752-4763.

(205) J. Simo Padial, R. de Gelder, C. Fonseca Guerra, F. M. Bickelhaupt, J. Mecinovic ––– "Stabilisation of 2,6-Diarylpyridinium Cation by Through-Space Polar-π Interactions" ––– Chem. Eur. J. 201420, 6268-6271 (communication).

(206) F. M. Bickelhaupt, G. Frenking ––– "The EDA Perspective of Chemical Bonding" ––– In: The Nature of the Chemical Bond Revisited; G. Frenking, S. S. Shaik, Eds.; Wiley-VCH: New York, 2014.

(207) L. P. Wolters, F. M. Bickelhaupt ––– "d10-ML2 Complexes: Structure, Bonding and Reactivity" ––– In: Structure and Bonding; O. Eisenstein, S. Macgregor, Eds.; D. M. P. Mingos, Series Ed.; Springer: Berlin, 2014, Vol. 167, pp. 139-162.

(208) A. Berkefeld, C. Fonseca Guerra, R. Bertermann, D. Troegel, J. O. Daiß, J. Stohrer, F. M. Bickelhaupt, R. Tacke ––– "Silicon α-Effect: A Systematic Experimental and Computational Study of the Hydrolysis of Cα- and Cγ-Functionalized Alkoxytriorganylsilanes of the Formula Type ROSiMe2(CH2)nX (R = Me, Et; n = 1, 3; X = Functional Group)" ––– Organometallics 201433, 2721-2737.

(209) K. Junold, M. Nutz, J. A. Baus, C. Burschka, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke ––– "The Donor-Stabilized Silylene Bis[N,N´-diisopropylbenzamidinato(–)]silicon(II): Synthesis, Electronic Structure, and Reactivity" ––– Chem. Eur. J. 201420, 9319-9329.

(210) I. Fernandez, F. M. Bickelhaupt ––– "The Activation Strain Model and Molecular Orbital Theory: Understanding and Designing Chemical Reactions" ––– Chem. Soc. Rev. 201443, 4953-4967 (tutorial review).

(211) J. Poater, M. Swart, F. M. Bickelhaupt, C. Fonseca Guerra ––– "B-DNA Structure and Stability: The Role of Hydrogen Bonding, pi-pi Stacking Interactions, Twist-Angle, and Solvation" ––– Org. Biomol. Chem. 201412, 4691-4700.

(212) I. Kratochvilova, M. Golan, M. Vala, M. Sperova, M. Weiter, O. Pav, J. Sebera, I. Rosenberg, V. Sychrovsky, Y. Tanaka, F. M. Bickelhaupt ––– "Theoretical and Experimental Study of Charge Transfer through DNA: Impact of Mercury Mediated T-Hg-T Base Pair" ––– J. Phys. Chem. B 2014118, 5374-5381.

(213) 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).

(214) S. E. Galembeck, F. M. Bickelhaupt, C. Fonseca Guerra, E. Galembeck ––– "Effects of the Protonation State in the Interaction of an HIV-1 Reverse Transcriptase (RT) Amino Acid, Lys101, and a Non Nucleoside RT Inhibitor, GW420867X" ––– J. Mol. Model. 201420, 2332/1-11.

(215) L. P. Wolters, P. Schyman, M. J. Pavan, W. L. Jorgensen, F. M. Bickelhaupt, S. Kozuch ––– "The Many Faces of Halogen Bonding: A Review of Theoretical Models and Methods” ––– WIRES Comput. Mol. Sci. 20144, 523-540 (Advanced Review).

(216) I. Fernandez, M. Sola, F. M. Bickelhaupt ––– "Origin of Reactivity Trends of Noble-Gas Endohedral Fullerenes Ng2@C60 (Ng = He to Xe)" ––– J. Chem. Theory Comput. 201410, 3863-3870.

(217) E. C. M. Ording-Wenker, M. van der Plas, M. A. Siegler, S. Bonnet, F. M. Bickelhaupt, C. Fonseca Guerra, E. Bouwman ––– "Insight into the Thermodynamics of the CuII mu-Thiolate and CuI Disulfide Equilibrium" ––– Inorg. Chem. 201453, 8494-8504.

(218) G. V. Janssen, P. Slobbe. M. Mooijman, A. Kruithof, A. W. Ehlers, C. Fonseca Guerra, F. M. Bickelhaupt, J. C. Slootweg, E. Ruijter, K. Lammertsma, R. V. A. Orru ––– "Diastereoselective One-pot Synthesis of Tetra-Functionalized 2-Imidazolines" ––– J. Org. Chem. 201479, 5219-5226.

(219) C. Fonseca Guerra, P. J. Sanz Miguel, A. Cebollada, F. M. Bickelhaupt, B. Lippert ––– "Rationalizing the Structural Variability of the Exocyclic Amino Groups in Nucleobases and their Metal Complexes: Cytosine and Adenine" ––– Chem. Eur. J. 201420, 9494-9499 (Communication, Frontispiece, Spotlight in Angew. Chem. Int. Ed. 201453, 7980).

(220) K. Junold, J. A. Baus, C. Burschka, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke ––– "Bis[N,N'-diisopropylbenzamidinato(—)]silicon(II): Lewis Acid/Base Reactions with Triorganyl-boranes" ––– Chem. Eur. J. 201420, 12411-12415 (communication).

(221) I. Fernandez, L. P. Wolters, F. M. Bickelhaupt ––– "Controlling the Oxidative Addition of Aryl Halides to Au(I)" ––– J. Comput. Chem. 201435, 2140-2145 (Cover).

(222) K. Junold, K. Sinner, J. A. Baus, C. Burschka, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke ––– "Reactions of the Donor-Stabilized Silylene Bis[N,N'-diisopropyl-benzamidinato(—)]silicon(II) with Brønsted Acids" ––– Chem. Eur. J. 201420, 16462-16466.

(223) 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. 20145, 5378/1-7.

(224)  A. Talbot, D. Devarajan, S. J. Gustafson, I. Fernandez, F. M. Bickelhaupt, D. H. Ess ––– "Activation-Strain Analysis Reveals Unexpected Origin of Fast Reactivity in Heteroaromatic Azadiene Inverse-Electron-Demand Diels-Alder Cycloadditions" ––– J. Org. Chem. 2015, 80,  548-558.

(225) D. Devarajan, S. Gustafson, F. M. Bickelhaupt, D. H. Ess ––– "Is Halogen Atom Orbital Overlap a Correct Physical Explanation for Hydrogen Halide and Alkyl Halide Bond Strengths and Acidity?" ––– J. Chem. Educ. 201592, 286-290.

(226) G. Roos, C. Fonseca Guerra, F. M. Bickelhaupt ––– "How the Disulfide Conformation Determines the Disulfide/Thiol Redox Potential" ––– J. Biomol. Struct. Dyn. 201533, 93-103.

(227)  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. 201561426-1432.

(228)  F. M. Bickelhaupt, M. Sola, I. Fernandez ––– "Understanding the Reactivity of Endohedral Metallofullerenes: C78 versus Sc3N@C78" ––– Chem. Eur. J. 2015215760-5768 (Hot Paper + Cover).

(229) L. P. Wolters, F. M. Bickelhaupt ––– "The Activation Strain Model & Molecular Orbital Theory" ––– WIRES Comput. Mol. Sci. 2015, 5, 324-343 (Advanced Review). ••• open access •••

(230)   T. Dairaku, K. Furuita, H. Sato, J. Sebera, D. Yamanaka, H. Otaki, S. Kikkawa, Y. Kondo, 
R. Katahira, F. M. Bickelhaupt, C. Fonseca Guerra, A. Ono, V. Sychrovsky, C. Kojima, Y. Tanaka  ––– "Direct Observation of Mercury–Nitrogen Bond in Thymine–HgII–Thymine Base Pair with 199Hg NMR Spectroscopy" –––  Chem. Commun. 201551, 8488-8491.

(231) B. J. A. van Weerdenburg, A. H. J. Engwerda, N. Eshuis, A. Longo, D. Banerjee,  M. Tessari,  C. Fonseca Guerra, F. P. J. T. Rutjes, F. M. Bickelhaupt, M. C. Feiters ––– Computational (DFT) and Experimental (EXAFS) Study of the Interaction of [Ir(IMes)(H)2(L)3] with Substrates and Co-Substrates Relevant for SABRE in Dilute Systems" –––  Chem. Eur. J. 201521, 10482-10489.

(232) L. P. Wolters, F. M. Bickelhaupt ––– "Selective C–H and C–C Bond Activation: Electronic Regimes as Tool for Designing d10-MLn Catalysts" ––– Chem. Asian J. 2015, 10, 2272-2282 (CoverSpotlight in Angew. Chem. Int. Ed. 2015, 54, 12540Spotlight in Chem. Eur. J. 2015, 21, 15888).

(233) F. M. Mück, D. Kloß, J. A. Baus, C. Burschka, R. Bertermann, J. Poater, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke ––– "Stable Four-Coordinate Guanidinatosilicon(iv) Complexes with SiN3El Skeletons (El = S, Se, Te) and Si=El Double Bonds” ––– Chem. Eur. J. 2015, 21, 14011-14021.

(234) E. D. Sosa Carrizo, F. M. Bickelhaupt, I. Fernandez ––– "Factors Controlling b-Elimination Reactions in Group-10 Complexes” ––– Chem. Eur. J. 201521, 14362-14369 (Hot PaperCover + Cover Profile).

(235)  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. 2015, 127, 12202-12206Angew. Chem. Int. Ed. 2015, 54, 12034-12038 (VIP: very important paper + Cover German / Cover English).

(236) F. M. Mück, J. A. Baus, M. Nutz, C. Burschka, J. Poater, F. M. Bickelhaupt, R. Tacke ––– "Reactivity of the Donor-Stabilized Silylenes [iPrNC(Ph)NiPr]2Si and [iPrNC(NiPr2)­NiPr]2Si towards CO2 and CS2” ––– Chem. Eur. J. 2015, 21, 16665-16672.

(237) 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.  

(238) 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

(239)  J. R. Mulder, C. Fonseca Guerra, J. C. Slootweg, K. Lammertsma, F. M. Bickelhaupt ––– Substituent Effects on the Optical Properties of Naphthalene Diimides. A Frontier Orbital Analysis Across the Periodic Table” ––– J. Comput. Chem. 201637, 304-313 (Cover, for Paul Schleyer memorial issue).

(240) Y. Garcia-Rodeja, M. Sola, F. M. Bickelhaupt, I. Fernandez ––– "Reactivity and Selectivity of Bowl-Shaped Polycyclic Aromatic Hydrocarbons: Relationship to C60” ––– Chem. Eur. J. 201622, 1368-1378

(241) J. Dominikowska, F. M. Bickelhaupt, M. Palusiak, C. Fonseca Guerra ––– Halogen Atoms are Simultaneously Halogen-Bond Donor and Acceptor in Halogen-Bonded Haloamine Tetramers” ––– ChemPhysChem 2016, 17, 474-480 (Cover).

(242) J. Z. A. Laloo, L. Rhyman, P. Ramasami, F. M. Bickelhaupt, A. de Cozar ––– Ion-Pair SN2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects” ––– Chem. Eur. J. 2016, 22, 4431-4439 (Cover).

(243) J. P. Martinez, F. Langa, F. M. Bickelhaupt, S. Osuna, M. Sola ––– [4+2] and [2+2] Cycloadditions of Benzyne to C60 and Zig-Zag Single-Walled Carbon Nanotubes: The Effect of the Curvature” ––– J. Phys. Chem. C  2016, 120, 1716-1726.

(244) J. Ehbets S. Lorenzen, C. Mahler, R. Bertermann, A. Berkefeld, J. Poater, E. Fritz-Langhals, R. Weidner, F. M. Bickelhaupt, R. Tacke ––– Synthesis and Hydrolysis of Alkoxy(aminoalkyl)diorganylsilanes of the Formula Type R2(RO)Si(CH2)nNH2 (R = Alkyl, n = 1–3): A Systematic Experimental and Computational Study" ––– Eur. J. Inorg. Chem. 2016, 1641-1659.

(245) Z. Boughlala, C. Fonseca Guerra, F. M. Bickelhaupt ––– "Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism" –– ChemistryOpen 2016, 5, 247-253.

(246) J. P. Martinez, M. Garcia-Borras, S. Osuna, J. Poater, F. M. Bickelhaupt, M. Sola ––– "Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C2v-C82" ––– Chem. Eur. J. 2016, 22, 5953-5962.

(247)  M. Bortoli, L. P. Wolters, L. Orian, F. M. Bickelhaupt ––– "Addition-Elimination or Nucleophilic Substitution? Understanding the Energy Profiles for the Reaction of Chalcogenolates with Dichalcogenides" ––– J. Chem. Theory Comput. 201612, 2752-2761.

(248)   M. G. Goesten, M. F de Lange, A. I. Olivos Suarez, A. V. Bavykina, P. Serra-Crespo, C. Krywka, F. M. Bickelhaupt, F. Kapteijn, J. Gascon ––– "The Oscillatory Growth of Zirconium and Hafnium Based UiO-66: A Solid-State Clock Reaction" ––– Nature Commun. 20167, 11832.

(249) 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

(250) J. Buter, D. Heijnen, I. C. Wan, F. M. Bickelhaupt, D. C. Young, E. Otten, D. B. Moody, A. J. Minnaard ––– "Stereoselective Synthesis of 1-Tuberculosinyl Adenosine; A Unique Virulence Factor of Mycobacterium Tuberculosis" ––– J. Org. Chem. 2016, 81, 6686-6696.

(251) Y. García-Rodeja, F. M. Bickelhaupt, I. Fernández ––– "Understanding the Oxidative Addition of s-Bonds to Group 13 Compounds" ––– Chem. Eur. J. 2016, 22, 13669-13676

(252) A. de Cozar, E. Ortega-Carrasco, E. San Sebastian, O. Larranaga, J.-D. Marechal, F. M. Bickelhaupt, F. P. Cossio ––– "New Insights into the Reactivity of Cisplatin with Free and Restrained Nucleophiles: Energetic Costs of the Three Nucleophilic Substitution Reactions Involved in Cisplatin Activation” ––– ChemPhysChem 2016, 17, 3932-3947.

(253) I. Fernandez, F. M. Bickelhaupt ––– "Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model” ––– Chem. Asian J. 201611, 3297-3304 (Cover & Frontispiece).

(254) J. M. Ugalde, P. Bultinck, F. M. Bickelhaupt, A. N. Alexandrova ––– “The 4th International Conference on Chemical Bonding” ––– J. Phys. Chem. A 2016120, 9353-9356 (Viewpoint).

(255) 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. 2017114, 828-833 (see also highlight in ScienceJ. Yeston ––– “Fluorine frolicking with eight friends" ––– Science 2017, 355, 592-593).  

(256) J. Nitsch, L. P. Wolters, C. Fonseca Guerra, F. M. Bickelhaupt, A. Steffen ––– "Unusually High Coordination Numbers in d10-[M(NHC)n] Complexes Through Enhanced π-Back Donation. A DFT Study” ––– Chem. Eur. J. 201723, 614-622.

(257) N. Arnold, R. Bertermann, F. M. Bickelhaupt, H. Braunschweig, M. Drisch, M. Finze, F. Hupp, J. Poater, J. A. P. Sprenger ––– “Formation of a Trifluorophosphane Platinum(II) Complex via P–F Bond Activation of Phosphorus Pentafluoride with a Pt(0) Complex” ––– Chem. Eur. J. 201723, 5948-5952 (communication).

(258) M. V. J. Rocha, N. W. G. Smits, L. P. Wolters, A. de Cózar, C. Fonseca Guerra, T. C. Ramalho, F. M. Bickelhaupt ––– "Asymmetric Identity SN2 Transition States: Nucleophilic Substitution at α-Substituted Carbon and Silicon Centers" ––– Int. J. Mass Spectrom. 2017, 413, 85-91.

(259) J. A. Baus, J. Poater, F. M. Bickelhaupt, R. Tacke ––– "Silylene-Induced Reduction of [Mn2(CO)10]: Formation of a Five-Coordinate Silicon(iv) Complex with an O-Bound [(OC)4Mn=Mn(CO)4]2 Ligand” ––– Eur. J. Inorg. Chem. 2017, 186-191.

(260) J. Kubelka, F. M. Bickelhaupt ––– "Activation Strain Analysis of SN2 Reactions at C, N, O and F Centers” ––– J. Phys. Chem. A 2017, 121, 885-891.

(261) R. Orenha, M. V. J. Rocha, J. Poater, S. E. Galembeck, F. M. Bickelhaupt ––– "Nature of the Ru–NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis” ––– ChemistryOpen 2017, 6, 410-416

(262) F. M. Bickelhaupt, K. N. Houk ––– "Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model” ––– Angew. Chem. 2017129, 10204-10221 (Frontispiece & Cover); Angew. Chem. Int. Ed. 201756, 10070-10086 (Frontispiece & Cover). See also the highlight by Steven Bachrach about this review article.

(263) T. A. Hamlin, J. Poater, C. Fonseca Guerra, F. M. Bickelhaupt ––– "B-DNA Model Systems in Non-Terran Bio-Solvents: Implications for Structure, Stability and Replication” ––– Phys. Chem. Chem. Phys. 2017, 19, 16969-16978 (Cover)

(264) Y. Garcia-Rodeja, M. Sola, F. M. Bickelhaupt, I. Fernandez ––– "Understanding the Reactivity of Ion-Encapsulated Fullerenes” ––– Chem. Eur. J. 201723, 11030-11036 (Cover).  

(265) J. Poater, J. Paauwe, S. Pan, G. Merino, C. Fonseca Guerra, F. M. Bickelhaupt ––– "Kekulene: Structure, Stability and Nature of H•••H Interactions in Large PAHs” ––– Molec. Astrophys. 2017, 6, 19-26

(266) M. G. Goesten, M. Rahm, F. M. Bickelhaupt, E. J. M. Hensen ––– "Cesium’s Off-the-map Valence Orbital” ––– Angew. Chem. 2017129, 9904-9908Angew. Chem. Int. Ed. 201756, 9772-9776.

(267) F. S. Vilhena, F. M. Bickelhaupt, J. W. M. Carneiro ––– "Regio and Stereoselectivity in 1,3-Dipolar Cycloadditions: Activation Strain Analyses for Reactions of Hydrazoic Acid with Substituted Alkenes” ––– Eur. J. Org. Chem. 2017, 4313-4318.

(268) A. Kruithof, J. R. Mulder, J. M. Ruiz, E. Janssen, M. Mooijman, E. Ruijter, C. Fonseca Guerra, F. M. Bickelhaupt, R. V. A. Orru ––– "Integrative Theory-Experiment Driven Multicomponent Reaction Development” ––– Eur. J. Org. Chem. 2017, accepted.    

(269) A. H. J. Engwerda, N. Koning, P. Tinnemans, H. Meekes, F. M. Bickelhaupt, F. P. J. T. Rutjes, E. Vlieg ––– ”Deracemization of a Racemic Sulfoxide Using Viedma Ripening” ––– Cryst. Growth Des. 2017, 17, 4454-4457

(270) J. Simo Padial, J. Poater, D. T. Nguyen, P. Tinnemans, F. M. Bickelhaupt, J. Mecinovic ––– ”Stabilization of 2,6-Diarylanilinum Cation by Through-Space Cation–π Interactions” ––– J. Org. Chem. 201782, 9418-9424.

(271) A. O. Ortolan, G. F. Caramori, F. M. Bickelhaupt, R. L. T. Parreira, A. Munoz-Castro, T. Kar ––– ”How the Electron-Deficient Cavity of Heterocalixarenes Recognizes Anions. Insights from Computation” ––– Phys. Chem. Chem. Phys. 201719, 24696-24705.    

(272) K. M. Rutledge, T. A. Hamlin, D. Baldisseri, F. M. Bickelhaupt, M. W. Peczuh ––– ”Macrocycles All Aflutter: An Allylic Center Reveals Conformational Dynamics of [13]-Macrodilactones” ––– Chem. Asian J. 201712, 2623-2633.  

(273) M. Bortoli, M. Torsello, F. M. Bickelhaupt, L. Orian ––– ”Role of the Chalcogen (S, Se, Te) in the Oxidation Mechanism of the Glutathione Peroxidase Active Site” ––– ChemPhysChem 201718, online (Cover).  

(274) 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

(275) Z. Boughlala, C. Fonseca Guerra, F. M. Bickelhaupt ––– ”Alkali Metal Cation Affinities of Anionic Maingroup-Element Hydrides Across the Periodic Table” ––– Chem. Asian J. 2017, 12, 2604-2611 (Cover).

© Bickelhaupt 1997-1999, 1999-2003, 2003-2014, 2014-2017