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

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Refereed Publications in Bickhaulpt Group

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––– 2018 –––

(287) A. O. Ortolan, I. Østrøm, G. F. Caramori, R. L. T. Parreira, A. Muñoz-Castro, F. M. Bickelhaupt ––– ”On the Versatility of Organometallic Calixarenes Towards Anion Recognition. Analysis from Relativistic DFT Calculations” ––– Organometallics 2018, 37, accepted.

(286) M. Dalla Tiezza, F. M. Bickelhaupt, L. Orian ––– ”Group 9 Metallacyclopentadienes as Key-Intermediates in [2+2+2] Alkyne Cyclotri­merizations. Insight from Activation Strain Analyses” ––– ChemPhysChem 2018, 19, online.

(285) A. O. Ortolan, I. Østrøm, G. F. Caramori, R. L. T. Parreira, E. H. da Silva, F. M. Bickelhaupt ––– ”Tuning Heterocalixarenes to Improve Their Anion Recognition: A Computational Approach” ––– J. Phys. Chem. A 2018, 122, 3328-3336.

(284) J. Z. A. Laloo, L. Rhyman, O. Larranaga, P. Ramasami, F. M. Bickelhaupt, A. de Cozar ––– ”Ion-Pair SN2 Reaction of OH– and CH3Cl: Activation Strain Analyses of Counterion and Solvent Effects” ––– Chem. Asian J. 2018, 13, 1138-1147 (Cover).

(283) B. J. Levandowski, T. A. Hamlin, R. C. Helgeson, F. M. Bickelhaupt, K. N. Houk ––– ”Origins of the endo and exo Selectivities in Cyclopropenone, Iminocyclopropene, and Triafulvene Diels-Alder Cycloadditions” ––– J. Org. Chem. 2018, 83, 3164-3170.

(282) T. A. Hamlin, M. Swart, F. M. Bickelhaupt ––– ”Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent” ––– ChemPhysChem 2018, 19, 1315-1330 (Cover + Frontispiece + Cover Profile).

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

(280) A. H. K. Al Temimi, R. Belle, K. Kumar, J. Poater, P. Betlem, B. J. G. E. Pieters, R. S. Paton, F. M. Bickelhaupt, J. Mecinovic ––– ”Recognition of Shorter and Longer Trimethyllysine Analogues by Epigenetic Reader Proteins” ––– Chem. Commun. 2018, 54, 2409-2412.

(279) B. Ritschel, J. Poater, H. Dengel, F. M. Bickelhaupt, C. Lichtenberg ––– ”Double CH Activation of a Masked Cationic Bismuth Amide” ––– Angew. Chem. 2018, 130, 3887-3891; Angew. Chem. Int. Ed. 2018, 57, 3825-3829.

(278) E. Vengut-Climent, P. Penalver, R. Lucas, I. Gomez-Pinto, A. Avino, A. M. Muro-Pastor, A. Galbis, M. Violante de Paz, C. Fonseca Guerra, F. M. Bickelhaupt, R. Eritja, C. Gonzalez, J. C. Morales ––– ”Glucose-Nucleobase Pairs within DNA: Impact of Increased Hydrophobicity, Wider Linking Unit and DNA Polymerase Nucleotide Insertion Studies” ––– Chem. Sci. 2018, 9, 3544-3554.

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

(276) A. Riesco-Dominguez, J. van de Wiel, T. A. Hamlin, B. van Beek, S. Lindell, D. Blanco-Ania, F. M. Bickelhaupt, F. P. J. T. Rutjes ––– ”(Trifluoromethyl) vinyl sulfide: a Building Block for the Synthesis of CF3S-Containing Isoxazolidines” ––– J. Org. Chem. 2018, 83, 1779-1789.

(275) 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. 2018, 104-112.

––– 2017 –––

(274) 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).

(273) 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.

(272) 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 2017, 18, 2990-2998 (Cover + Cover Profile).

(271) 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. 2017, 12, 2623-2633.

(270) 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. 2017, 19, 24696-24705.

(269) 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. 2017, 82, 9418-9424.

(268) 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.

(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.

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

(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.

(264) Y. Garcia-Rodeja, M. Sola, F. M. Bickelhaupt, I. Fernandez ––– “Understanding the Reactivity of Ion-Encapsulated Fullerenes” ––– Chem. Eur. J. 2017, 23, 11030-11036 (Cover).

(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).

(262) F. M. Bickelhaupt, K. N. Houk ––– “Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model” ––– Angew. Chem. 2017, 129, 10204-10221 (Frontispiece & Cover); Angew. Chem. Int. Ed. 2017, 56, 10070-10086 (Frontispiece & Cover). See also the highlight by Steven Bachrach about this review article.

(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.

(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.

(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.

(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.

(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. 2017, 23, 5948-5952 (communication).

(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. 2017, 23, 614-622.

(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. 2017, 114, 828-833 (see also highlight in Science: J. Yeston ––– “Fluorine frolicking with eight friends” ––– Science 2017, 355, 592-593).

––– 2016 –––

(254) J. M. Ugalde, P. Bultinck, F. M. Bickelhaupt, A. N. Alexandrova ––– “The 4th International Conference on Chemical Bonding” ––– J. Phys. Chem. A 2016, 120, 9353-9356 (Viewpoint).

(253) I. Fernandez, F. M. Bickelhaupt ––– “Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model” ––– Chem. Asian J. 2016, 11, 3297-3304 (Cover & Frontispiece).

(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.

(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.

(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.

(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.

(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. 2016, 7, 11832.

(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. 2016, 12, 2752-2761.

(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@C__2v-C82” ––– Chem. Eur. J. 2016, 22, 5953-5962.

(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.

(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)_n_NH2 (R = Alkyl, n = 1–3): A Systematic Experimental and Computational Study” ––– Eur. J. Inorg. Chem. 2016, 1641-1659.

(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.

(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).

(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).

(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. 2016, 22, 1368-1378.

(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. 2016, 37, 304-313 (Cover, for Paul Schleyer memorial issue).

––– 2015 –––

(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.

(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.

(236) F. M. Mück, J. A. Baus, M. Nutz, C. Burschka, J. Poater, F. M. Bickelhaupt, R. Tacke ––– “Reactivity of the Donor-Stabilized Silylenes [_i_PrNC(Ph)N_i_Pr]2Si and [_i_PrNC(N_i_Pr2)­N_i_Pr]2Si towards CO2 and CS2” ––– Chem. Eur. J. 2015, 21, 16665-16672.

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

(234) E. D. Sosa Carrizo, F. M. Bickelhaupt, I. Fernandez ––– “Factors Controlling b-Elimination Reactions in Group-10 Complexes” ––– Chem. Eur. J. 2015, 21, 14362-14369 (Hot Paper + Cover + Cover Profile).

(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.

(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 (Cover, Spotlight in Angew. Chem. Int. Ed. 2015, 54, 12540, Spotlight in Chem. Eur. J. 2015, 21, 15888).

(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. 2015, 21, 10482-10489.

(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. 2015, 51, 8488-8491.

(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 •••

(228) F. M. Bickelhaupt, M. Sola, I. Fernandez ––– “Understanding the Reactivity of Endohedral Metallofullerenes: C78 versus Sc3N@C78” ––– Chem. Eur. J. 2015, 21, 5760-5768 (Hot Paper + Cover).

(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. 2015, 6, 1426-1432.

(226) G. Roos, C. Fonseca Guerra, F. M. Bickelhaupt ––– “How the Disulfide Conformation Determines the Disulfide/Thiol Redox Potential” ––– J. Biomol. Struct. Dyn. 2015, 33, 93-103.

(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. 2015, 92, 286-290.

(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.

––– 2014 –––

(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. 2014, 5, 5378/1-7.

(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. 2014, 20, 16462-16466.

(221) I. Fernandez, L. P. Wolters, F. M. Bickelhaupt ––– “Controlling the Oxidative Addition of Aryl Halides to Au(I)” ––– J. Comput. Chem. 2014, 35, 2140-2145 (Cover).

(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. 2014, 20, 12411-12415 (communication).

(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. 2014, 20, 9494-9499 (Communication, Frontispiece, Spotlight in Angew. Chem. Int. Ed. 2014, 53, 7980).

(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. 2014, 79, 5219-5226.

(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. 2014, 53, 8494-8504.

(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. 2014, 10, 3863-3870.

(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. 2014, 4, 523-540 (Advanced Review).

(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. 2014, 20, 2332/1-11.

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

(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 2014, 118, 5374-5381.

(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. 2014, 12, 4691-4700.

(210) I. Fernandez, F. M. Bickelhaupt ––– “The Activation Strain Model and Molecular Orbital Theory: Understanding and Designing Chemical Reactions” ––– Chem. Soc. Rev. 2014, 43, 4953-4967 (tutorial review).

(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. 2014, 20, 9319-9329.

(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 2014, 33, 2721-2737.

(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.

(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.

(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. 2014, 20, 6268-6271 (communication).

(204) M. Palusiak, M. Domagala, J. Dominikowska, F. M. Bickelhaupt ––– “Substituent Effect in Benzene Dication” ––– Phys. Chem. Chem. Phys. 2014, 16, 4752-4763.

(203) L. P. Wolters, Y. Ren, F. M. Bickelhaupt ––– “Understanding E2 versus SN2 Competition under Acidic and Basic Conditions” ––– ChemistryOpen 2014, 3, 29-36 (Spotlight in Angew. Chem. Int. Ed. 2014, 53, 3305; Spotlight in Chem. Eur. J. 2014, 19, 3871). ••• open access •••

(202) I. Fernandez, F. M. Bickelhaupt, F. P. Cossio ––– “Ene-ene-yne Reactions: Activation Strain Analysis and Role of Aromaticity” ––– Chem. Eur. J. 2014, 20, 10791-10801.

(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 2014, 14, 219-228.

(200) I. Fernandez, F. M. Bickelhaupt ––– “Origin of the “Endo Rule” in Diels-Alder reactions” ––– J. Comput. Chem. 2014, 35, 371-376 (Cover)

––– 2013 –––

(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. 2013, 19, 13337-13347 (Cover).

(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. 2013, 135, 13338-13341.

(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. 2013, 52, 10664-10676.

(196) M. Swart, F. M. Bickelhaupt ––– “Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H- + CH4 → CH4 + H-“ ––– Molecules 2013, 18, 7726-7738.

(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 2013, 2, 186-193 (Spotlight in Angew. Chem. Int. Ed. 2013, 52, 13138). ••• open access •••

(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. 2013, 19, 13761-13773.

(193) I. Fernandez, F. M. Bickelhaupt, E. Uggerud ––– “Reactivity in Nucleophilic Vinylic Substitution (SNV): SNVπ versus SNVσ Mechanistic Dichotomy” ––– J. Org. Chem. 2013, 78, 8574-8584.

(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. 2013, 15, 12442-12446.

(191) L. P. Wolters, F. M. Bickelhaupt ––– “Nonlinear _d10-ML2 Transition Metal Complexes” ––– ChemistryOpen_ 2013, 2, 106-114 (Cover + Cover Profile, Spotlight in Angew. Chem. Int. Ed. 2013, 52, 7344; Spotlight in Chem. Eur. J. 2013, 19, 10078). ••• open access •••

(190) I. Fernandez, M. Sola, F. M. Bickelhaupt ––– “Why do Cycloaddition Reactions Involving C60 Prefer [6,6]- over [5,6]-Bonds?” ––– Chem. Eur. J. 2013, 19, 7416-7422.

(189) B. Zarzycki, F. M. Bickelhaupt, U. Radius ––– “Symmetrical P4 Cleavage at Cobalt Half Sandwich Complexes [(_η_5-C5H5)Co(L)] (L = CO, NHC) - A Computational Case Study on the Mechanism of Symmetrical P4 Degradation to P2 Ligands” ––– Dalton Trans. 2013, 42, 7468-7481.

(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. 2013, 135, 4483-4491.

(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 2013, 29, 7283-7290.

(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 2013, 18, 225-235.

(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. 2013, 52, 2458-2465.

(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.

(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. 2013, 51, 880-889.

(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. 2013, 34, 696-705.

––– 2012 –––

(181) J. Poater, M. Swart, C. Fonseca Guerra, F. M. BickelhauptSolvent Effects on Hydrogen Bonds in Watson-Crick, Mismatched, and Modified DNA Base Pairs
Comput. Theor. Chem. 2012, 998, 57-63.

(180) I. Fernandez, F. M. Bickelhaupt, F. P. CossioType-I Dyotropic Reactions: Understanding Trends in Barriers
Chem. Eur. J. 2012, 18, 12395-12403 (Cover).

(179) J. Weiß, B. Theis, S. Metz, C. Burschka, C. Fonseca Guerra, F. M. Bickelhaupt, R. TackeNeutral 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.

(178) B. Pinter, T. Fievez, F. M. Bickelhaupt, P. Geerlings, F. De ProftOn the Origin of the Steric Effect
Phys. Chem. Chem. Phys. 2012, 14, 9846-9854.

(177) L. P. Wolters, F. M. Bickelhaupt ––– “Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective” ––– ChemistryOpen 2012, 1, 96-105 (Spotlight in Angew. Chem. Int. Ed. 2012, 51, 5036; Spotlight in Chem. Eur. J. 2012, 18, 6708). ••• open access •••

(176) J. M. Fonville, M. Swart, Z. Vokacova, V. Sychrovsky, J. E. Sponer, J. Sponer, C. W. Hilbers, F. M. Bickelhaupt, S. S. WijmengaChemical Shifts in Nucleic Acids studied with Density Functional Theory Calculations and Comparison with Experiment
Chem. Eur. J. 2012, 18, 12372-12387.

(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 2012, 116, 747-755.

(174) C. Kobelt, C. Burschka, R. Bertermann, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke
Dalton Trans. 2012, 41, 2148-2162.

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

(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.

––– 2011 –––

(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. 2011, 13, 20673-20681.

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

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

(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.

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

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

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

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

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

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

(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. 2011, 17, 6533-6544.

(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.

(159) J. Szolomájer, G. Paragi, G. Batta, C. Fonseca Guerra, F. M. Bickelhaupt, Z. Kele, P. Pádár, Z. Kupihár, L. Kovács3-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.

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

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

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

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

(154) J. Poater, M. Swart, C. Fonseca Guerra, F. M. Bickelhaupt
Chem. Commun. 2011, 47, 7326-7328.

(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.

––– 2010 –––

(152) R. J. Mulder, C. Fonseca Guerra, F. M. BickelhauptMethyl 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.

(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. 2010, 6, 3145-3152.

(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.

(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 (News of the Week in C&EN 2010, April 5 issue, p. 7).

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

(147) F. M. Bickelhaupt, C. Fonseca Guerra, N. S. Zefirov
C(CN)5–: Transition State or Intermediate?
_Mendeleev Commun.&_cdi=41805&_sort=d&_docanchor=&_ct=23&_acct=C000024498&_version=1&_urlVersion=0&userid=499882&md5=2b663d192a1c35fe09fee56b6ac0fb73) 2010, 20, 72-73&_cdi=41805&_sort=d&_docanchor=&_ct=23&_acct=C000024498&_version=1&_urlVersion=0&_userid=499882&md5=2b663d192a1c35fe09fee56b6ac0fb73).

(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. OrruScope and Limitations of an Efficient Four Component Reaction for Dihydropyridin-2-ones
J. Org. Chem. 2010, 75, 1723-1732.

(145) W.-J. van Zeist, F. M. Bickelhaupt
Comment on “The Interplay between Steric and Electronic Effects in SN2 Reactions”
Chem. Eur. J. 2010, 16, 5538-5541.

(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.

(143) C. Fonseca Guerra, T. van der Wijst, J. Poater, M. Swart, F. M. BickelhauptAdenine 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.

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

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

(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.

––– 2009 –––

(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. 2009, 11, 10317-10322.

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

(137) S. Osuna, M. Swart, E. J. Baerends, F. M. Bickelhaupt, M. SolàHomolytic versus Heterolytic Dissociation of Alkalimetal Halides. The Effect of Microsolvation
ChemPhysChem 2009, 10, 2955-2965.

(136) M. Swart, M. Solà, F. M. Bickelhaupt
A New All-Round DFT functional based on Spin States and SN2 barriers
J. Chem. Phys. 2009, 130, 094103/1-9.

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

(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. 2009, 121, 6591-6593;
Angew. Chem. Int. Ed. 2009, 48, 6469-6471.

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

(132) Z. Vokacova, F. M. Bickelhaupt, J. Sponer, V. SychrovskyStructural 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.

(131) T. van der Wijst, C. Fonseca Guerra, M. Swart, F. M. Bickelhaupt, B. LippertA Ditopic Ion-Pair Receptor Based on Stacked Nucleobase Quartets
Angew. Chem. 2009, 121, 3335-3337; Angew. Chem. Int. Ed. 2009, 48, 3285-3287.

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

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

(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).

(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.

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

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

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

(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. 2009, 15, 209-218.

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

(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.

––– 2008 –––

(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.

(119) A. P. Bento, F. M. Bickelhaupt
Nucleophilicity and Leaving-Group Ability in Frontside and Backside SN2 Reactions
J. Org. Chem. 2008, 73, 7290-7299.

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

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

(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.

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

(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. 2008, 3, 1783-1792 (Spotlight in Angew. Chem. Int. Ed. 2008, 47, 7792).

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

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

(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.

(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. 2008, 4, 929-940.
Erratum: J. Chem. Theory Comput. 2010, 6, 1445.

(109) A. T. P. Carvalho, M. Swart, J. N. P. van Stralen, P. A. Fernandes, M. J. Ramos, F. M. BickelhauptMechanism 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.

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

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

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

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

(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 (Cover).

(103) J. Poater, J. J. Dannenberg, M. Solà , F. M. BickelhauptBiphenyls, 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.

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

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

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

––– 2007 –––

(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.

(98) M. A. van Bochove, M. Swart, F. M. Bickelhaupt
Nucleophilic Substitution at Phosphorus Centers (SN2@P)
ChemPhysChem 2007, 8, 2452-2463 (Spotlight in Angew. Chem. Int. Ed. 2007, 46, 9138).

(97) M. Swart, T. van der Wijst, C. Fonseca Guerra, F. M. Bickelhaupt
J. Mol. Model. 2007, 13, 1245-1257.

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

(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.

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

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

(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.

(91) A. P. Bento, F. M. Bickelhaupt
Nucleophilic Substitution at Silicon (SN2@Si) via a Central Reaction Barrier
J. Org. Chem. 2007, 72, 2201-2207.

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

(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.

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

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

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

(85) F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra
Faraday Discuss. 2007, 135, 451-468.

(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. 2007, 28, 1551-1560.

––– 2006 –––

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

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

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

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

(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.

(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. 2006, 128, 10738-10744.

(77) G. Th. de Jong, A. Kovács, F. M. Bickelhaupt
_J. Phys. Chem. A_ 2006, 110, 7943-7951.

(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.

(75) M. Swart, E. Rösler, F. M. BickelhauptProton 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.

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

(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.

(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.

(71) G. Th. de Jong, F. M. BickelhauptOxidative 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.

(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.

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

(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.

(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.

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

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

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

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

(62) C. Fonseca Guerra, E. J. Baerends, F. M. BickelhauptOrbital 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.

(61) C. Fonseca Guerra, F. M. BickelhauptWatson-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.

(60) F. M. Bickelhaupt, H. L. Hermann, G. Boche
α-Stabilization of Carbanions: Fluorine Stabilizes more Effectively than the Heavier Halogens
Angew. Chem. 2006, 118, 838-841.
Angew. Chem. Int. Ed. 2006, 45, 823-826.

––– 2005 –––

(59) G. Th. de Jong, F. M. BickelhauptOxidative 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.

(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.

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

(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. Chem. 2005, 26, 1497-1504 (Cover).

(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. OrruMulticomponent Synthesis of 2-Imidazolines
J. Org. Chem. 2005, 70, 3542-3553.

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

(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.

(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.

(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.

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

(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.

––– 2004 –––

(48) M. Swart, C. Fonseca Guerra, F. M. BickelhauptHydrogen 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).

(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.

(46) A. Diefenbach, F. M. BickelhauptActivation 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.

(45) C. Fonseca Guerra, F. M. Bickelhaupt, E. J. BaerendsHydrogen 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.

(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.

––– 2003 –––

(43) K. Senthilkumar, F. C. Grozema, C. Fonseca Guerra, F. M. Bickelhaupt, L. D. A. Siebbeles
J. Am. Chem. Soc. 2003, _12_5, 13658-13659 (communication).

(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.

(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.

(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.

––– 2002 –––

(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.

(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.

(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.

(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.

––– 2001 –––

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

(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.

(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.

––– 2000 –––

(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, 4753-4755112:24%3C4753::AID-ANGE4753%3E3.0.CO;2-2/abstract).
A39:24%3C4580::AID-ANIE4580%3E3.0.CO;2-G/abstract)ngew. Chem. Int. Ed. 2000, 39, 4580-458239:24%3C4580::AID-ANIE4580%3E3.0.CO;2-G/abstract).

(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.

(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. 2000, 122, 6449-6458.

(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.

(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.

––– 1999 –––

(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, 3581-35941521-3765(19991203)5:12%3C3581::AID-CHEM3581%3E3.0.CO;2-Y).

(26) C. Fonseca Guerra, F. M. Bickelhaupt Charge Transfer and Environment Effects Responsible for Characteristics of DNA Base Pairing
Angew. Chem. 1999, 111, 3120-31221521-3757(19991004)111:19%3C3120::AID-ANGE3120%3E3.0.CO;2-D). Angew. Chem. Int. Ed. 1999, 38, 2942-29451521-3773(19991004)38:19%3C2942::AID-ANIE2942%3E3.0.CO;2-V).

(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, 892-9001521-3749(199906)625:6%3C892::AID-ZAAC892%3E3.0.CO;2-7).

(24) F. M. Bickelhaupt
Understanding Reactivity with Kohn-Sham MO Theory. The E2-SN2 Mechanistic Spectrum and other Concepts
J. Comput. Chem. 1999, 20, 114-1281096-987X(19990115)20:1%3C114::AID-JCC12%3E3.0.CO;2-L).

(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, 162-1741521-3765(19990104)5:1%3C162::AID-CHEM162%3E3.0.CO;2-4).

––– 1998 –––

(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, 43-5414072-1).

(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 1998, 102, 9549-9553.

(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, 1455-14591521-3749(199809)624:9%3C1455::AID-ZAAC1455%3E3.0.CO;2-Y).

(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, 210-2211521-3765(19980210)4:2%3C210::AID-CHEM210%3E3.0.CO;2-T).

(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.

(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.

––– 1997 –––

(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.

––– 1996 –––

(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.

(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.

(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. 1996, 2, 196-207.

––– 1995 –––

(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.

(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.

(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 1995, 14, 2288-2296.

(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.

––– 1993 –––

(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. 1993, 115, 9160-9173.

(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.

(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, 2077-2092.86307-9)

––– 1992 –––

(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.

(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.

––– 1991 –––

(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, 157-16880086-3).

––– 1990 –––

(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. StamUnusual Reactivity of Small Cyclophanes: Nucleophilic Attack on 11-Chloro- and 8,11-Dichloro[5]metacyclophane
J. Am. Chem. Soc. 1990, 112, 6638-6646.

(1) F. M. Bickelhaupt, E. J. Baerends, W. Ravenek
Model Systems for Initial Stages of Oxidative-Addition Reactions. Theoretical Investigation of _η1 and η_2 Coordination of F2 and H2 to PtCl42- and Cr(CO)5
Inorg. Chem. 1990, 29, 350-354.

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