Refereed Publications

For a publication analysis, go to my ResearcherID published by Thomson Reuters and click on Citation Metrics.


––– 2018 –––

(300) B. J. Levandowski, T. A. Hamlin, F. M. Bickelhaupt, K. N. Houk ––– "Diels-Alder Reactivities of Cycloalkenediones with Tetrazine" ––– J. Mol. Model. 2018, accepted. 

(299) M. Bortoli, S. M. Ahmad, T. A. Hamlin, F. M. Bickelhaupt, L. Orian ––– ”Nature and Strength of Chalcogen–π Bonds" ––– Phys. Chem. Chem. Phys. 2018, 20, 27592-27599

(298) D. Svatunek, N. Houszka, T. A. Hamlin, F. M. Bickelhaupt, H. Mikula ––– ”Chemoselectivity of Tertiary Azides in Strain-Promoted Alkyne-Azide Cycloadditions” ––– Chem. Eur. J. 2018, 24, online

(297) S. Yu, H. M. de Bruijn, D. Svatunek, T. A. Hamlin, F. M. Bickelhaupt ––– ”Factors Controlling the Diels-Alder Reactivity of Hetero-1,3-Butadienes” ––– ChemistryOpen 2018, 7, 995-1004

(296) M. Dalla Tiezza, F. M. Bickelhaupt, L. Orian ––– ”Half-Sandwich Metal-Catalyzed Alkyne [2+2+2] Cycloadditions and the Slippage Span Model” ––– ChemistryOpen 2018, 7, online.

(295) Z. Boughlala, C. Fonseca Guerra, F. M. Bickelhaupt ––– ”Cation Affinities throughout The Periodic Table" ––– In: Advances in Inorganic Chemistry; R. van Eldik, R. Puchta, Eds.; Academic Press: San Diego, Vol. 73, Chapter 6, in press (Thematic volume devoted to ‘Computational Chemistry’).    

(294) S. Eising, A. H. J. Engwerda, F. M. Bickelhaupt, K. M. Bonger ––– ”Highly Stable and Selective Tetrazines for the Coordination-Assisted Bioorthogonal Ligation with Vinylboronic Acids” ––– Bioconjugate Chem. 2018, 29, 3054-3059

(293)  P. Vermeeren, X. Sun, F. M. Bickelhaupt ––– ”Arylic C–X Bond Activation by Palladium Catalysts: Activation-Strain Analyses of Reactivity Trends” ––– Scientific Reports 2018, 8, 10729/1-10.

(292) 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, 2167-2176.

(291) M. Bortoli, F. Zaccaria, M. Dalla Tiezza, M. Bruschi, C. Fonseca Guerra, F. M. Bickelhaupt, L. Orian ––– ”Oxidation of Organic Diselenides and Ditellurides by H2O2 for Bioinspired Catalyst Design” ––– Phys. Chem. Chem. Phys. 2018, 20, 20874-20885

(290) A. K. Narsaria, J. Poater, C. Fonseca Guerra, A. W. Ehlers, K. Lammertsma, F. M. Bickelhaupt ––– ”Rational Design of Near-Infrared Absorbing Organic Dyes: Controlling the HOMO–LUMO Gap using Quantitative MO Theory” ––– J. Comput. Chem. 2018, 39, 2690-2696.

(289) T. A. Hamlin, D. Svatunek, S. Yu, I. Infante, L. Visscher, F. M. Bickelhaupt ––– ”Elucidating the Trends in Reactivity of Aza-1,3-Dipolar Cycloadditions” ––– Eur. J. Org. Chem. 2018, online (Special Issue on Organic Reaction Mechanisms). 

(288) J. P. Martinez, M. Vizuete, L. M. Arellano, A. Poater, F. M. Bickelhaupt, F. Langa, M. Sola ––– ”Regioselectivity of the Pauson-Khand Reaction in Single-Walled Carbon Nanotubes” ––– Nanoscale 2018, 10, 15078-15089.   

(287) S. A. Miller, B. van Beek, T. A. Hamlin, F. M. Bickelhaupt, N. E. Leadbeater ––– ”A Methodology for the Photocatalyzed Radical Trifluoromethylation of Indoles: A Combined Experimental and Computational Study” ––– J. Fluorine Chem. 2018, 214, 94-100

(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 201819, 1766-1773

(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 2018122, 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. 201883, 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 201819, 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. 201824, 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. 2018130, 3887-3891Angew. Chem. Int. Ed. 201857, 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. 20189, 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. 201854, 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. 201883, 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. 201712, 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. 201782, 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 201718, 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. 201712, 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. 201719, 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. 201782, 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. 201717, 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. 2017129, 9904-9908Angew. Chem. Int. Ed. 201756, 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. 20176, 19-26

(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).  

(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. 201719, 16969-16978 (Cover).

(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.

(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 20176, 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 2017121, 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. 2017413, 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. 201723, 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. 201723, 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. 2017114, 828-833 (see also highlight in ScienceJ. 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 2016120, 9353-9356 (Viewpoint).

(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).

(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 201617, 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. 201622, 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. 201681, 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. 2016128, 8785-8789; Angew. Chem. Int. Ed. 201655, 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. 20167, 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. 201612, 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@C2v-C82" ––– Chem. Eur. J. 201622, 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 20165, 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)nNH2 (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  2016120, 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. 201622, 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 201617, 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. 201622, 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. 201637, 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. 20156, 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 20155, 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 [iPrNC(Ph)NiPr]2Si and [iPrNC(NiPr2)­NiPr]2Si towards CO2 and CS2” ––– Chem. Eur. J. 201521, 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. 2015127, 12202-12206Angew. Chem. Int. Ed. 201554, 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. 201521, 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. 201521, 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. 201510, 2272-2282 (CoverSpotlight in Angew. Chem. Int. Ed. 201554, 12540Spotlight in Chem. Eur. J. 201521, 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. 201521, 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. 201551, 8488-8491.

(229) L. P. Wolters, F. M. Bickelhaupt ––– "The Activation Strain Model & Molecular Orbital Theory" ––– WIRES Comput. Mol. Sci. 20155, 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. 2015215760-5768 (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. 201561426-1432.

(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.

(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.

(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. 201580,  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. 20145, 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. 201420, 16462-16466.

(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).

(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).

(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, FrontispieceSpotlight in Angew. Chem. Int. Ed. 201453, 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. 201479, 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. 201453, 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. 201410, 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. 20144, 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. 201420, 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 2014118, 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. 201412, 4691-4700.

(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).

(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.

(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.

(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, 2014Vol. 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. 201420, 6268-6271 (communication).

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

(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. 201419, 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. 201420, 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 201414, 219-228.

(200) I. Fernandez, F. M. Bickelhaupt ––– "Origin of the "Endo Rule" in Diels-Alder reactions" ––– J. Comput. Chem. 201435, 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. 201319, 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. 2013135, 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. 201352, 10664-10676.

(196) M. Swart, F. M. Bickelhaupt ––– "Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H- + CH4 → CH4 + H-" ––– Molecules 201318, 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 20132, 186-193 (Spotlight in Angew. Chem. Int. Ed. 201352, 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. 201319, 13761-13773.

(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.

(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.

(191) L. P. Wolters, F. M. Bickelhaupt ––– "Nonlinear d10-ML2 Transition Metal Complexes" ––– ChemistryOpen 20132, 106-114 (Cover + Cover Profile, Spotlight in Angew. Chem. Int. Ed. 201352, 7344; Spotlight in Chem. Eur. J. 201319, 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. 201319, 7416-7422.

(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.

(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.

(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.

(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.

(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.

(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. 201351, 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. 201334, 696-705.


––– 2012 –––

(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.

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

(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.

(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.

(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. 201218, 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. Wijmenga ––– "Chemical Shifts in Nucleic Acids studied with Density Functional Theory Calculations and Comparison with Experiment" ––– Chem. Eur. J. 201218, 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 2012116, 747-755.

(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.

(173) I. Fernandez, F. M. Bickelhaupt ––– "Alder-Ene Reaction: Aromaticity and Activation Strain Analysis" ––– J. Comput. Chem. 201233, 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. 201213, 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. 201113, 20673-20681.

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

(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.

(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.

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

(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.

(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).

(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.

(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.

(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.

(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.

(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.

(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.

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

(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.

(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.

(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.

(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.

(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.


––– 2010 –––

(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.

(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.

(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.

(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).

(148) W.-J. van Zeist, F. M. Bickelhaupt ––– "The Activation Strain Model of Chemical Reactivity" ––– Org. Biomol. Chem. 20108, 3118-3127.

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

(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.

(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.

(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.

(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.

(142) W.-J. van Zeist, Y. Ren, F. M. Bickelhaupt ––– "Halogen versus Halide Electronic Structure" ––– Sci. China Chem. 201053, 210-215.

(141) J. Poater, M. Solà, F. M. Bickelhaupt ––– "Twisted Phenanthrene and Other Molecular Victims of Steric Repulsion" ––– Int. J. Chem. Model. 20102, 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. 200911, 10317-10322.

(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.

(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.

(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.

(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.

(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, 6591-6593Angew. Chem. Int. Ed. 200948, 6469-6471.

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

(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.

(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, 3335-3337Angew. Chem. Int. Ed. 200948, 3285-3287.

(130) W.-J. van Zeist, R. Visser, F. M. Bickelhaupt ––– "The Steric Nature of the Bite Angle" ––– Chem. Eur. J. 200915, 6112-6115 (communication).

(129) M. Swart, M. Solà, F. M. Bickelhaupt ––– "Switching between OPTX and PBE exchange functionals" ––– J. Comput. Meth. Sci. Eng. 20099, 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. 200948, 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. 200915, 5814-5822.

(126) G. Th. de Jong, F. M. Bickelhaupt ––– "Bond Activation by Group-11 Transition-Metal Cations" ––– Can. J. Chem. 200987, 806-817.

(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.

(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.

(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.

(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.

(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.


––– 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 200864, 11641-11646.

(119) A. P. Bento, F. M. Bickelhaupt ––– "Nucleophilicity and Leaving-Group Ability in Frontside and Backside SN2 Reactions" ––– J. Org. Chem. 200873, 7290-7299.

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

(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.

(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.

(115) U. Radius, F. M. Bickelhaupt ––– "Bonding of Imidazole-2-ylidene Ligands in Nickel Complexes" ––– Organometallics 200827, 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. 20083, 1783-1792 (Spotlight in Angew. Chem. Int. Ed. 200847, 7792).

(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.

(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.

(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.

(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).

(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.

(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.

(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).

(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.

(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.

(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).

(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.

(102) M. Swart, F. M. Bickelhaupt ––– "QUILD: QUantum-regions Interconnected by Local Descriptions" ––– J. Comput. Chem. 200829, 724-734.

(101) W.-J. van Zeist, C. Fonseca Guerra, F. M. Bickelhaupt ––– "PyFrag – Streamlining Your Reaction Path Analysis" ––– J. Comput. Chem. 200829, 312-315.

(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.


––– 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. 200718, 813-819.

(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. 200746, 9138).

(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.

(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.

(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.

(94) J. Poater, F. M. Bickelhaupt, M. Solà ––– "Didehydrophenanthrenes: Structure, Singlet–Triplet Splitting, and Aromaticity" ––– J. Phys. Chem. A 2007111, 5063-5070.

(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.

(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.

(91) A. P. Bento, F. M. Bickelhaupt ––– "Nucleophilic Substitution at Silicon (SN2@Si) via a Central Reaction Barrier" ––– J. Org. Chem. 200772, 2201-2207.

(90) S. C. A. H. Pierrefixe, F. M. Bickelhaupt ––– "Aromaticity. Molecular Orbital Picture of an Intuitive Concept" ––– Chem. Eur. J. 200713, 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. 20073, 514-529.

(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.

(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.

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

(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.

(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.


––– 2006 –––

(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.

(82) A. Krapp, F. M. Bickelhaupt, G. Frenking ––– "Orbital Overlap and Chemical Bonding" ––– Chem. Eur. J. 200612, 9196-9216.

(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.

(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.

(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.

(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.

(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.

(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.

(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.

(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.

(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.

(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.

(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.

(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.

(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.

(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.

(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.

(66) M. Swart, F. M. Bickelhaupt ––– "Optimization of Strong and Weak Coordinates" ––– Int. J. Quantum Chem. 2006106, 2536-2544.

(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.

(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.

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

(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.

(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.

(60) F. M. Bickelhaupt, H. L. Hermann, G. Boche ––– "α-Stabilization of Carbanions: Fluorine Stabilizes more Effectively than the Heavier Halogens" ––– Angew. Chem. 2006118, 838-841Angew. Chem. Int. Ed. 200645, 823-826.


––– 2005 –––

(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.

(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.

(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.

(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).

(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.

(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.

(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.

(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. 20051, 286-298.

(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.

(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.


––– 2004 –––

(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).

(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. 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.

(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.

(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


––– 2003 –––

(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). 

(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.

(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

(40) F. M. Bickelhaupt, E. J. Baerends ––– "The Case for Steric Repulsion Causing the Staggered Conformation of Ethane" ––– Angew. Chem. 2003115, 4315-4320Angew. Chem. Int. Ed. 200342, 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. 20022, 239-245.

(38) C. Fonseca Guerra, F. M. Bickelhaupt ––– "Orbital Interactions in Strong and Weak Hydrogen Bonds Essential for DNA Replication" ––– Angew. Chem. 2002114, 2194-2197Angew. Chem. Int. Ed. 200241, 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. 2002124, 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. Bickelhaupt ––– "Base-Induced 1,4-Elimination: Insights from Theory and Mass Spectrometry" ––– Mass Spectrom. Rev. 200120, 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. 2001115, 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. 200122, 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. 2000112, 4753-4755Angew. Chem. Int. Ed. 200039, 4580-4582

(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.

(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.

(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.

(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.


––– 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. 19995, 3581-3594.

(26) C. Fonseca Guerra, F. M. Bickelhaupt ––– "Charge Transfer and Environment Effects Responsible for Characteristics of DNA Base Pairing" ––– Angew. Chem. 1999111, 3120-3122Angew. Chem. Int. Ed. 199938, 2942-2945.

(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.

(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.

(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.


––– 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 1998179/180, 43-54.

(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.

(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.

(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.

(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.

(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 1997101, 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 199615, 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 199615, 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. 19962, 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. 1995117, 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. 199599, 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 199514, 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. 199516, 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. 1993115, 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. 199358, 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 199349, 2077-2092.


––– 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. 199296, 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. Chem19925, 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 1991103, 157-168.


––– 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. Stam ––– "Unusual Reactivity of Small Cyclophanes: Nucleophilic Attack on 11-Chloro- and 8,11-Dichloro[5]metacyclophane" ––– J. Am. Chem. Soc. 1990112, 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 η2 Coordination of F2 and H2 to PtCl42– and Cr(CO)5" ––– Inorg. Chem. 199029, 350-354.

© Bickelhaupt 1997-1999, 1999-2003, 2003-2014, 2014-2018