Refereed Publications

2021

(449) A New Organocatalytic Desymmetrization Reaction Enables the Enantioselective Total Synthesis of Madangamine E

         S. Shiomi, B. D. A. Shennan, K. Yamazaki, A. L. Fuentes de Arriba, D. Vasu, T. A. Hamlin, D. J. Dixon

         Preprint uploaded to ChemRxiv


(448) σ-Electrons Responsible for Cooperativity and Ring Equalization in Hydrogen-Bonded Supramolecular Polymers

         L. de Azevedo Santos, D. Cesario, P. Vermeeren, S. C. C. van der Lubbe, F. Nunzi, C. Fonseca Guerra

         ChemPlusChem 2021, 86, online


(447) The Chemical Bond: When Atom Size Instead of Electronegativity Difference Determines Trends in Bond Strength

         E. Blokker, X. Sun, J. Poater, J. M. van der Schuur, T. A. Hamlin, F. M. Bickelhaupt

         Chem. Eur. J. 2021, 27, online (Cover)

         Highlighted in ChemistryViews

         Highlighted in C2W

         Highlighted in Chemistry World

         Highlighted in VU News

         Highlighted in Nature


(446) Radical Scavenging Potential of the Phenothiazine Scaffold: A Computational Analysis

         M. Dalla Tiezza, T. A. Hamlin, F. M. Bickelhaupt, L. Orian

         ChemMedChem 2021, 16, online


(445) Switch From Pauli-Lowering to LUMO-Lowering Catalysis in Brønsted Acid-Catalyzed Aza-Diels-Alder Reactions

         S. Yu, F. M. Bickelhaupt, T. A. Hamlin

         ChemistryOpen 2021, 10, 784-789


(444) How Lewis Acids Catalyze Ene Reactions

         E. H. Tiekink, P. Vermeeren, F. M. Bickelhaupt, T. A. Hamlin

         Eur. J. Org. Chem. 2021, 5275-5283


(443) Origin of Asynchronicity in Diels-Alder Reactions

         P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt

         Phys. Chem. Chem. Phys. 2021, 23, 20095-20106 (Hot Paper)


(442) Dipolar Repulsion in α-Halocarbonyl Compounds Revisited

         D. Rodrigues Silva, L. de Azevedo Santos, T. A. Hamlin, F. M. Bickelhaupt, M. P. Freitas, C. Fonseca Guerra

         Phys. Chem. Chem. Phys. 2021, 23, 20883–20891 (Hot Paper)


(441) Switchable, Reagent-Controlled Diastereodivergent Photocatalytic Carbocyclisation of Imine-Derived α-Amino Radicals

         J. A. P. Maitland, J. A. Leitch, K. Yamazaki, K. E. Christensen, D. J. Cassar, T. A. Hamlin, D. J. Dixon

         Angew. Chem. Int. Ed. 2021, 60, 24116-24123


(440) How Divalent Cations Interact with the Internal Channel Site of Guanine Quadruplexes

         F. Zaccaria, S. C. C. van der Lubbe, C. Nieuwland, T. A. Hamlin, C. Fonseca Guerra

         ChemPhysChem 2021, 22, 2265-2266 (VIP, Cover, and Cover Profile)


(439) SARS-CoV spike proteins can compete for electrolytes in physiological fluids according to structure-based quantum-chemical calculations

         E.Margiotta, C. Fonseca Guerra

         Comput. Theor. Chem. 2021, 1204, 113392


(438) Boron Tunneling in the “Weak” Bond-Stretch Isomerization of N–B Lewis Adducts

         A. Nandi, N. Tarannam, D. Rodrigues Silva, C. Fonseca Guerra, T. A. Hamlin, S. Kozuch

         ChemPhysChem 2021, 22, 1857-1862


(437) Origin of the a-Effect in SN2 Reactions

         T. Hansen, P. Vermeeren, F. Matthias Bickelhaupt, T. A. Hamlin

         Angew. Chem. 2021, 133, 21008-21016; Angew. Chem. Int. Ed. 2021, 60, 20840-20848 (Cover)

         Highlighted by Chemistry World


(436) The Pnictogen Bond: A Quantitative Molecular Orbital Picture

         L. de Azevedo Santos, T. A. Hamlin, T. C. Ramalho, F. M. Bickelhaupt

         Phys. Chem. Chem. Phys. 2021, 23, 13842-13852


(435) Chemical Reactivity from an Activation Strain Perspective

         P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt

         Chem. Commun. 2021, 57, 5880-5896 (Feature Article, Cover)


(434) A General Pyrrolidine Synthesis via Iridium-Catalyzed Reductive Azomethine Ylide Generation from Tertiary Amides & Lactams

         K. Yamazaki, P. Gabriel, G. Di Carmine, J. Pedroni, M. Farizyan, T. A. Hamlin, D. J. Dixon

         ACS Catal. 2021, 11, 7489-7497

         Preprint uploaded to ChemRxiv


(433) Pd‐Catalyzed Cascade to Benzoxepins by Using Vinyl‐Substituted Donor‐Acceptor Cyclopropanes

         M. Faltracco, K. N. A. van de Vrande, M. Dijkstra, J. M. Saya, T. A. Hamlin, E. Ruijter

         Angew. Chem. 2021, 133, 14531-14535; Angew. Chem. Int. Ed. 2021, 60, 14410-14414

         Highlighted by Synfacts


(432) Bifunctional Iminophosphorane Catalyzed Enantioselective Sulfa-Michael Addition to Unactivated α,β-Unsaturated Amides

         D. Rozsar, M. Formic, K. Yamazaki, T. A. Hamlin, D. J. Dixon

         Preprint uploaded to ChemRxiv


(431) Cooperative Self‐Assembly in Linear Chains Based on Halogen Bonds

         P. Vermeeren, L. P. Wolters, G. Paragi, C. Fonseca Guerra

         ChemPlusChem 2021, 86, 812-819 (Halogen Bonding ISXB4 special issue, Cover)


(430) The Pauli-Repulsion Lowering Concept in Catalysis

         T. A. Hamlin, I. Fernandez, F. M. Bickelhaupt

         Acc. Chem. Res. 2021, 54, 1972-1981 (Cover)


(429) A Bifunctional Iminophosphorane Squaramide Catalyzed Enantioselective Synthesis of Hydroquinazolines via Intramolecular Aza-Michael Addition to α,β-Unsaturated Esters

         G. Su, C. J. Thomson, K. Yamazaki, D. Rozsar, K. Christensen, T. A. Hamlin, D. J. Dixon

         Chem. Sci. 2021, 12, 6064-6072

         Preprint uploaded to ChemRxiv


(428) Lewis Acid-Catalyzed Diels-Alder Reactions: Reactivity Trends Across the Periodic Table

         P. Vermeeren, M. Dalla Tiezza, M. van Dongen, I. Fernandez, F. M. Bickelhaupt, T. A. Hamlin

         Chem. Eur. J. 2021, 27, 10610-10620


(427) The Gauche Effect in XCH2CH2X Revisited

         D. Rodrigues Silva, L. de Azevedo Santos, T. A. Hamlin, C. Fonseca Guerra, M. P. Freitas, F. M. Bickelhaupt 

         ChemPhysChem 2021, 22, 641-648


(426) How the Lewis Base F– Catalyzes the 1,3‐Dipolar Cycloaddition Between Carbon Dioxide and Nitrilimines

         D. Svatunek, T. Hansen, K. N. Houk, T. A. Hamlin

         J. Org. Chem. 2021, 86, 4320-4325


(425) Not Carbon s–p Hybridization, but Coordination Number Determines C–H and C–C Bond Length

         P. Vermeeren, W.-J. van Zeist, T. A. Hamlin, C. Fonseca Guerra, F. M. Bickelhaupt

         Chem. Eur. J. 2021, 27, 7074-7079 (Cover)

         Highlighted by C2W

         Highlighted by Chemistry World


(424) How Metallylenes Activate Small Molecules

         P. Vermeeren, M. T. Doppert, F. M. Bickelhaupt, T. A. Hamlin

         Chem. Sci. 2021, 12, 4526-4536 (Themed collection: Most popular 2021 physical and theoretical chemistry articles)

         Preprint uploaded to ChemRxiv


(423) How Lewis Acids Catalyze Ring-Openings of Cyclohexene Oxide

         T. Hansen, P. Vermeeren, R. Yoshisada, D. V. Filippov, G. A. van der Marel, J. D. C. Codée, T. A. Hamlin

         J. Org. Chem. 2021, 86, 3565-3573


(422) Lack of Cooperativity in the Triangular X3 Halogen-Bonded Synthon?

         J. Dominikowsky, A. Rybarczyk-Pirek, C. Fonseca Guerra

         Crys. Growth Des. 2021, 21, 597-607


(421) Chalcogen Bonds: Hierarchical Ab Initio Benchmark and DFT Performance Study

         L. de Azevedo Santos, T. C. Ramalho, T. A. Hamlin, F. M. Bickelhaupt

         J. Comput. Chem. 2021, 42, 688-698 (Cover)


(420) 1,1,4,4-Tetracyanobutadiene-Functionalized Anthracenes: Regioselectivity of Cycloadditions in the Synthesis of Small Near-IR Dyes

         C. Philippe, A. T. Bui, S. Batsongo-Boulingui, Z. Pokladek, K. Matczyszyn, O. Mongin, L. Lemiègre, F. Paul, T. A. Hamlin, Y. Trolez

         Org. Lett. 2021, 23, 2007-2012

         Preprint uploaded to ChemRxiv


(419) A Quantitative MO Perspective of the Chalcogen Bond

         L. de Azevedo Santos, S. C. C. van der Lubbe, T. A. Hamlin, T. C. Ramalho, F. M. Bickelhaupt 

         ChemistryOpen 2021, 10, 391-401 (Cover and Cover Profile)


(418) Do Sulfonamides Interact with Aromatic Rings?

         J. Jian, R. Hammink, C. J. McKenzie, F. M. Bickelhaupt, J. Poater, J. Mecinovic

         Chem. Eur. J. 2021, 27, 5721-5729


(417) Nature of Alkali- and Coinage-Metal Bonds versus Hydrogen Bond

         A. Arrieta, C. Fonseca Guerra, F. M. Bickelhaupt, A. de Cozar

         Chem. Asian J. 2021, 16, 315-321


(416) On the Origin of Regioselectivity in Palladium-Catalyzed Oxidation of Glucosides

         I. C. Wan, T. A. Hamlin, N. N. H. M. Eisink, N. Marinus, C. de Boer, C. A. Vis, J. D. C. Codée, M. D. Witte, A. J. Minnaard, F. M. Bickelhaupt

         Eur. J. Org. Chem. 2021, 632-636


(415) Bismuth Amides (Re-)Investigated: Mediators of Facile and Highly Selective Pn–Pn Radical Coupling Reactions (Pn = N, P, As)

         K. Oberdorf, A. Hanft, J. Ramler, I. Krummenacher, F. M. Bickelhaupt, J. Poater, C. Lichtenberg

         Angew. Chem. 2021, 133, 6513-6518; Angew. Chem. Int. Ed. 2021, 60, 6441-6445


(414) How Oriented External Electric Fields Modulate Reactivity

         S. Yu, P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt

         Chem. Eur. J. 2021, 27, 5683-5693 (Cover)


(413) Energy Decomposition Analysis in the Context of Quantitative Molecular Orbital Theory

         T. A. Hamlin, P. Vermeeren, C. Fonseca Guerra, F. M. Bickelhaupt

         In: Complementary Bonding Analyses; S. Grabowski, Ed.; De Gruyter: Berlin, 2021, pp 199-212


(412) Proton transfer and SN2 are the steps of fast thiol oxidation in proteins. A model molecular study based on GPx4

         M. Dalla Tiezza, F. M. Bickelhaupt, L. Flohé, L. Orian

         ChemPlusChem 2021, 86, 525-532 (Halogen Bonding ISXB4 special issue, Cover & Cover Profile)


(411) Bifunctional Hydrogen Bond Donor-Catalyzed Diels-Alder Reactions: Origin of Selectivity and Rate Enhancement

         P. Vermeeren, T. A. Hamlin, F. M. Bickelhaupt, I. Fernandez

         Chem. Eur. J. 2021, 27, 5180-5190 (Cover)

2020

(410) Dual Catalytic Enantioselective Desymmetrization of Allene-Tethered Cyclohexanones

         L. Zhang, K. Yamazaki, J. A. Leitch, R. Manzano, V. A. M. Atkinson, T. A. Hamlin, D. J. Dixon

         Chem. Sci. 2020, 11, 7444–7450

         Preprint uploaded to ChemRxiv


(409) Tuning the Binding Strength of Even and Uneven Hydrogen-Bonded Arrays with Remote Substituents

         S. C. C. van der Lubbe, A. Haim, T. van Heesch, C. Fonseca Guerra

         J. Phys. Chem. A 2020, 124, 9451-9463 (Cover)


(408) Nature and Strength of Lewis Acid/Base Interaction in Boron and Nitrogen Trihalides

         D. Rodrigues Silva, L. de Azevedo Santos, M. Puggina de Freitas, C. Fonseca Guerra, T. A. Hamlin

         Chem. Asian. J. 2020, 15, 4043-4054 (VIP, Cover)


(407) Understanding Alkali Metal Cation Affinities of Multi-Layer Guanine Quadruplex DNA

         C. Nieuwland, F. Zaccaria, C. Fonseca Guerra

         Phys. Chem. Chem. Phys. 2020, 22, 21108-21118 (Themed collection: 2020 PCCP Hot Articles)


(406) Effect of Alkali Metal Cations on Length and Strength of Hydrogen Bonds in DNA Base Pairs

         O. A. Stasyuk, M. Solà, M. Swart, C. Fonseca Guerra, T. M. Krygowski, H. Szatylowicz

         ChemPhysChem 2020, 21, 2112-2126


(405) A Push-Pull Mechanism Helps Design Highly Competent G-Quadruplex-DNA Catalysts

         J. Chen, J. Wang, S. C. C. van der Lubbe, M. Cheng, D. Qiu, D. Monchaud, J.-L. Mergny, C.Fonseca Guerra, H. Ju, J. Zhou

         CCS Chemistry 2020, 2, 2183-2193


(404) Nonrelativistic Protocol for Calculating the 1J(195Pt-15N) Coupling Constant in Pt(II)-Complexes Using All-Electron Gaussian Basis-Set

         J. Carvalho, D. Paschoal, C. Fonseca Guerra, H. F. Dos Santos

         Chem. Phys. Lett. 2020, 745, 137279


(403) Evaluation of the Alicyclic Gauche Effect in 2–Fluorocyclohexanone Analogs: A Combined NMR and DFT Study

         D. Rodrigues Silva, L. A. Zeoly, R. A. Cormanich, C. Fonseca Guerra, M. P. Freitas

         Eur. J. Org. Chem. 2020, 884-890 


(402) Hydrogen-Bonded Rosettes of Aminotriazines for Selective-Ion Recognition

         A. N. Petelski, C. Fonseca Guerra

         J. Phys. Chem. C 2020, 124, 3352-3363 (Cover)


(401) Aggregation Induced Emission from a New Naphthyridine-ethynyl-Gold(I) Complex as a Potential Tool for Sensing Guanosine Nucleotides in Aqueous Media

         A. Moro, J. Avó, J. M. Malfois, F. Zaccaria, C. Fonseca Guerra, F. Caparrós, L. Rodríguez, J. Lima

         Dalton Trans. 2020, 49, 171-178


(400) The Hydrogenation Problem in Cobalt‑based Catalytic Hydroaminomethylation

         H. M. de Bruijn, C. Fonseca Guerra, E. Bouwman, F. M. Bickelhaupt

         ChemistrySelect 2020, 5, 13981-13994


(399) SN2 versus E2 Competition of F– and PH2– Revisited

         P. Vermeeren, T. Hansen, M. Grasser, D. Rodrigues Silva, T. A. Hamlin, F. M. Bickelhaupt

         J. Org. Chem. 2020, 85, 14087-14093


(398) The Nature of Nonclassical Carbonyl Ligands Explained by Kohn-Sham Molecular Orbital Theory

         S. C. C. van der Lubbe, P. Vermeeren, C. Fonseca Guerra, F. M. Bickelhaupt

         Chem. Eur. J. 2020, 26, 15690-15699 (issue #1000)


(397) Probing Halogen–π versus CH–π Interactions in Molecular Balance

         J. Jian, J. Poater, P. B. White, C. J. McKenzie, F. M. Bickelhaupt, J. Mecinovic

         Org. Lett. 2020, 22, 7870-7873


(396) A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition

         P. Vermeeren, T. Hansen, P. Jansen, M. Swart, T. A. Hamlin, F. M. Bickelhaupt

         Chem. Eur. J. 2020, 26, 15538-15548 (Cover, issue #1000, highlighted by AIMMS)


(395) Designing Rh(I) Half-Sandwich Catalysts for Alkyne [2+2+2] Cycloadditions

         L. Orian, F. M. Bickelhaupt

         Synlett 2020, 32, 561-572


(394) Origin of Rate Enhancement and Asynchronicity in Iminium Catalyzed Diels-Alder Reactions

         P. Vermeeren, T. A. Hamlin, I. Fernandez, F. M. Bickelhaupt

         Chem. Sci. 2020, 11, 8105-8112 (Cover)


(393) Diastereoselective Synthesis of β-Lactams by Ligand-Controlled Stereodivergent Intramolecular Tsuji-Trost Allylation

         M. Faltracco, V. Sukowski, M. van Druenen, T A. Hamlin, F. M. Bickelhaupt, E. Ruijter

         J. Org. Chem. 2020, 85, 9566-9584


(392) Mechanism of Biomolecular Recognition of Trimethyllysine by the Fluorinated Aromatic Cage of Epigenetic Reader Proteins

         B. J. G. E. Pieters, M. H. M. Wuts, J. Poater, K. Kumar, P. B. White, J. J. A. G. Kamps, W. Sherman, G. J. M. Pruijn, R. S. Paton, T. Beuming, F. M. Bickelhaupt, J. Mecinovic

         Commun. Chem. 2020, 3, 69/1-12


(391) Regioselectivity of Epoxide Ring-Openings via SN2 Reactions Under Basic and Acidic Conditions

         T. Hansen, P. Vermeeren, A. Haim, M. van Dorp, J. D. C. Codée, F. M. Bickelhaupt, T. A. Hamlin

         Eur. J. Org. Chem. 2020, 3822-3828


(390) Comparison of Molecular Recognition of Trimethyllysine and Trimethylthialysine by Epigenetic Reader Proteins

         J. C. J. Hintzen, J. Poater, K. Kumar, A. H. K. Al Temimi, B. J. G. E. Pieters, R. S. Paton, F. M. Bickelhaupt, J. Mecinovic

         Molecules 2020, 25, 1918/1-14


(389) A Dual Attack on the Peroxide Bond. The Common Principle of Peroxidatic Cysteine or Selenocysteine Residues

         M. Dalla Tiezza, F. M. Bickelhaupt, L. Flohé, M. Maiorino, F. Ursini, L. Orian

         Redox Biol. 2020, 101540/1-9


(388) Computationally Guided Molecular Design to Minimize the LE/CT Gap in D-π-A Fluorinated Triarylboranes for Efficient TADF via D and π-Bridge Tuning

         A. Narsaria, F. Rauch, J. Krebs, P. Endres, A. Friedrich, I. Krummenacher, H. Braunschweig, M. Finze, J. Nitsch, F. M. Bickelhaupt, T. B. Marder

         Adv. Funct. Mater. 2020, 30, 2002064/1-15


(387) Through-Space Polar–π Interactions in 2,6-Diarylthiophenols

         J. Jian, J. Poater, R. Hammink, P. Tinnemans, C. J. McKenzie, F. M. Bickelhaupt, J. Mecinovic

         ChemPhysChem 2020, 21, 1092-1100 (Cover) (Special Collection on Molecular Recognition)


(386) N-Heterocyclic Silylenes as Ligands in Transition Metal Carbonyl Chemistry: Nature of their Bonding and Supposed Innocence

         M. J. Krahfuß, J. Nitsch, F. M. Bickelhaupt, T. B. Marder, U. Radius

         Chem. Eur. J. 2020, 26, 11276-11292


(385) Understanding the 1,3-Dipolar Cycloadditions of Allenes

         S. Yu, P. Vermeeren, K. van Dommelen, F. M. Bickelhaupt, T. A. Hamlin

         Chem. Eur. J. 2020, 26, 11529-11539


(384) Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides

         A. K. Narsaria, J. D. Ruijter, T. A. Hamlin, A. W. Ehlers, C. Fonseca Guerra, K. Lammertsma, F. M. Bickelhaupt

         J. Comput. Chem. 2020, 41, 1448-1455 (Cover)


(383) How Alkali Cations Catalyze Aromatic Diels-Alder Reactions

         P. Vermeeren, F. Brinkhuis, T. A. Hamlin, F. M. Bickelhaupt

         Chem. Asian J. 2020, 15, 1167-1174


(382) Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design

         E. Margiotta, S. C. C. van der Lubbe, L. de Azevedo Santos, G. Paragi, S. Moro, F. M. Bickelhaupt, C. Fonseca Guerra

         J. Chem. Inf. Model. 2020, 60, 1317-1328


(381) Ambident Nucleophilic Substitution: Understanding Non-HSAB Behavior through Activation Strain and Conceptual DFT Analyses

         T. Bettens, M. Alonso, F. De Proft, T. A. Hamlin, F. M. Bickelhaupt

         Chem. Eur. J. 2020, 26, 3884-3893


(380) How Lewis Acids Catalyze Diels-Alder Reactions

         P. Vermeeren, T. A. Hamlin, I. Fernandez, F. M. Bickelhaupt

         Angew. Chem. 2020, 132, 6260-6265Angew. Chem. Int. Ed. 2020, 59, 6201-6206


(379) Distortion-Controlled Red-Shift of Organic Dye Molecules

         A. K. Narsaria, J. Poater, C. Fonseca Guerra, A. W. Ehlers, T. A. Hamlin, K. Lammertsma, F. M. Bickelhaupt

         Chem. Eur. J. 2020, 26, 2080-2093


(378) Ligand-Mediated Regioselective Rhodium Catalyzed Benzotriazole-Allene Coupling: Mechanistic Exploration and Quantum Chemical Analysis

         T. Sergeieva, T. A. Hamlin, S. Okovytyy, B. Breit, F. M. Bickelhaupt

         Chem. Eur. J. 2020, 26, 2342-2348


(377) Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair SN2 Reaction of NH2− and CH3Cl

         N. Savoo, J. Z. A. Laloo, L. Rhyman, P. Ramasami, F. M. Bickelhaupt, J. Poater

         J. Comput. Chem. 2020, 41, 317-327


(376) Understanding Chemical Reactivity Using the Activation Strain Model

         P. Vermeeren, S. C. C. van der Lubbe, C. Fonseca Guerra, F. M. Bickelhaupt, T. A. Hamlin

         Nature Protoc. 2020, 15, 649-667

2019

(375) Lewis Acid Catalyzed Annulation of Spirocyclic Donor-Acceptor Cyclopropanes with exo-Heterocyclic Olefins: Access to Highly Functionalized bis-Spirocyclopentane Oxindole Frameworks

         K. Singh, S. Pramanik, T. A. Hamlin, B. Mondal, D. Das, J. Saha

         Chem. Commun. 2019, 55, 7069–7072


(374) Computational and Dynamic NMR Studies on the Complexation of Lithium Ion to 8-Crown-4

         A. van der Ham, T. Hansen, G. Lodder, J. D. C. Codée, T. A. Hamlin, D. V. Filippov

         ChemPhysChem 2019, 20, 2103–2109

         Top 10% most downloaded paper in 2019–2020


(373) Rapid Assembly of Functionalized Morpholinones and 1,4-Oxazepane-3-ones via [3+3]- and [3+4]-Annulation of Aza-oxyallyl Cation and Amphoteric Compounds

         T. Bera, B. Singh, T. A. Hamlin, S. C. Sahoo, J. Saha

         J. Org. Chem. 2019, 84, 15255–15266

         Highlighted by Synfacts


(372) Supramolecular Self-Sorting Networks Using Hydrogen-Bonded Motifs

         H. Coubrough, S. C. C van der Lubbe, K. Parashiv, A. Minard, C. Pask, M. Howard, C. Fonseca Guerra, A. J. Wilson

         Chem. Eur. J. 2019, 25, 785-795 (Cover)


(371) Designing self-assembling rosettes: Why ammeline is a superior building block than melamine

         A. N. Petelski, C. Fonseca Guerra

         ChemistryOpen 2019, 8, 135-142 (Cover and Cover profile)


(370) Secondary Electrostatic Interaction Model Revised: Prediction Comes Mainly from Measuring Charge Accumulation in Hydrogen-Bonded Monomers

         S. C. C. van der Lubbe, F. Zaccaria, X. Sun, C. Fonseca Guerra

         J. Am. Chem. Soc. 2019, 141, 4878-4885 (Cover)


(369) The Nature of Hydrogen Bonds: A Delineation of the Role of Different Energy Components on Hydrogen Bond Strengths and Lengths

         S. C. C. van der Lubbe, C. Fonseca Guerra

         Chem. Asian J. 2019, 14, 2760-2769 (Cover)


(368) New light on an old debate: does the RCN–PtCl2 bond include any back-donation? RCN←PtCl2 backbonding vs. the IR νCN blue-shift dichotomy in organonitriles–platinum(II) complexes. A thorough density functional theory – energy decomposition analysis study

         G. Casella, C. Fonseca Guerra, S. Carlottoe, P. Sgarbossaf, R. Bertanif, M. Casarin

         Dalton Trans. 2019, 48, 12974-12985


(367) Efficient Copper Catalyzed Multicomponent Synthesis of N-acyl amidines via Acyl Nitrene

         K. M. van Vliet, L. H. Polak, M. A. Siegler, J. I. van der Vlugt, C. Fonseca Guerra, B. de Bruin

         J. Am. Chem. Soc. 2019, 141, 15240-15249


(366) Ruthenium-Templated Construction of an Arylated B4 Chain by Dihydroborane Dehydrocoupling

         C. Lenczyk, D. K. Roy, K. Oberdorf, J. Nitsch, R. D. Dewhurst, K. Radacki, J.-F. Halet, T. B. Marder, F. M. Bickelhaupt, H. Braunschweig

         Chem. Eur. J. 2019, 25, 16544-16549


(365) Hydride Affinities of Cationic Maingroup-Element Hydrides Across the Periodic Table

         E. Blokker, C. G. T. Groen, J. M. van der Schuur, A. G. Talma, F. M. Bickelhaupt

         Results in Chemistry 2019, 1, 100007/1-6


(364) Steric Effects Dictate the Formation of Terminal Arylborylene Complexes of Ruthenium from Dihydroboranes

         C. Lenczyk, D. Kumar Roy, J. Nitsch, K. Radacki, F. Rauch, F. M. Bickelhaupt, T. B. Marder, H. Braunschweig

         Chem. Eur. J. 2019, 25, 13566-13571 (Hot Paper)


(363) Alkali Metal Cation Affinities of Neutral Maingroup-Element Hydrides Across the Periodic Table

         Z. Boughlala, C. Fonseca Guerra, F. M. Bickelhaupt

         J. Phys. Chem. A 2019, 123, 9137-9148 (Cover & Paul Geerlings Festschrift)


(362) Racemization and Deracemization through Intermolecular Redox Behavior

         A. H. J. Engwerda, H. Meekes, F. M. Bickelhaupt, F. P. J. T. Rutjes, E. Vlieg

         Chem. Eur. J.2019, 25, 9639-9642


(361) Dual Activation of Aromatic Diels-Alder Reactions

         A. K. Narsaria, T. A. Hamlin, K. Lammertsma, F. M. Bickelhaupt

         Chem. Eur. J. 2019, 25, 9902-9912 (Cover & Hot Paper)


(360) PyFrag 2019 — Automating the Exploration and Analysis of Reaction Mechanisms

         X. Sun, T. M. Soini, J. Poater, T. A. Hamlin, F. M. Bickelhaupt

         J. Comput. Chem. 2019, 40, 2227-2233 (see also the documentation and code repository)


(359) How Dihalogens Catalyze Michael Addition Reactions

         T. A. Hamlin, I. Fernandez, F. M. Bickelhaupt

         Angew. Chem. 2019, 131, 9015-9020Angew. Chem. Int. Ed. 2019, 58, 8922-8926

         Highlighted by Chemistry World


(358) para-Selective C-H Olefination of Aniline Derivatives via Pd/S,O-Ligand Catalysis

         K. Naksomboon, J. Poater, F. M. Bickelhaupt, M. A. Fernandez-Ibanez

         J. Am. Chem. Soc. 2019, 141, 6719-6725


(357) Facile Insertion of Carbon Monoxide into a Bismuth–Nitrogen Bond

         J. Ramler, J. Poater, F. Hirsch, B. Ritschel, I. Fischer, F. M. Bickelhaupt, C. Lichtenberg

         Chem. Sci. 2019, 10, 4169-4176


(356) Nucleophilic Substitution at Di- and Triphosphates: Leaving Group Ability of Phosphate vs Diphosphate

         B. van Beek, M. A. van Bochove, T. A. Hamlin, F. M. Bickelhaupt

         IOP Electr. Struct. 2019, 1, 024001/1-10


(355) Understanding the Differences Between Iron and Palladium in Cross-Coupling Reactions

         X. Sun, M. V. J. Rocha, T. A. Hamlin, J. Poater, F. M. Bickelhaupt

         Phys. Chem. Chem. Phys. 2019, 21, 9651-9664 (Cover)


(354) Probing Through-Space Polar–π Interactions in 2,6-Diarylphenols

         V. Bosmans, J. Poater, R. Hammink, P. Tinnemans, F. M. Bickelhaupt, J. Mecinovic

         J. Org. Chem. 2019, 84, 3632-3637


(353) Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction Energies

         T. A. Hamlin, B. J. Levandowski, A. K. Narsaria, K. N. Houk, F. M. Bickelhaupt 

         Chem. Eur. J. 2019, 25, 6342-6348 (Cover)


(352) Diels-Alder Reactivities of Cycloalkenediones with Tetrazine

         B. J. Levandowski, T. A. Hamlin, F. M. Bickelhaupt, K. N. Houk

         J. Mol. Model. 2019, 25, 33/1-5


(351) Cation Affinities throughout The Periodic Table

         Z. Boughlala, C. Fonseca Guerra, F. M. Bickelhaupt

         In: Advances in Inorganic Chemistry; R. van Eldik, R. Puchta, Eds.; Academic Press: San Diego, 2019, Vol. 73, Chapter 6, pp. 123-158 (Thematic volume devoted to ‘Computational Chemistry’)


(350) Chemoselectivity of Tertiary Azides in Strain-Promoted Alkyne-Azide Cycloadditions

         D. Svatunek, N. Houszka, T. A. Hamlin, F. M. Bickelhaupt, H. Mikula

         Chem. Eur. J. 2019, 25, 754-758


(349) Half-Sandwich Metal-Catalyzed Alkyne [2+2+2] Cycloadditions and the Slippage Span Model

         M. Dalla Tiezza, F. M. Bickelhaupt, L. Orian

         ChemistryOpen 2019, 8, 143-154 (Cover)


(348) Elucidating the Trends in Reactivity of Aza-1,3-Dipolar Cycloadditions

         T. A. Hamlin, D. Svatunek, S. Yu, I. Infante, L. Visscher, F. M. Bickelhaupt

         Eur. J. Org. Chem. 2019, 378-386 (Special Issue on Organic Reaction Mechanisms)

2018

(347) RNA vs DNA G-Quadruplex: the origin of increased stability

         F. Zaccaria, C. Fonseca Guerra

         Chem. Eur. J. 2018, 24, 16315-16322 (Cover)


(346) Redox Interconversion between Cobalt(III) Thiolate and Cobalt(II) Disulfide Compounds

         F. Jiang, M. Siegler, X. Sun, C. Fonseca Guerra, E. Bouwman

         Inorg. Chem. 2018, 57, 8796-8805


(345) NMR 1H-Shielding Constants of hydrogen-bond donor reflect manifestation of the Pauli principle

         M. N. C. Zarycz, C. Fonseca Guerra

         J. Phys. Chem. Lett. 2018, 9, 3720-3724


(344) Comparison of the DFT-SAPT and canonical EDA schemes for the energy decomposition of various types of noncovalent interactions

         O. A. Stasyuk, R. Sedlak, C. Fonseca Guerra, P. Hobza

         J. Chem. Theor. Comput. 2018, 14 , 3440-3450


(343) Impact of Conformational Effects on the Ring-Chain Equilibrium of Hydrogen-bonded Dinucleosides

         C. Montoro-García, N. Bilbao, I. M. Tsagri, F. Zaccaria, M. J. Mayoral, C. Fonseca Guerra, D. Gonzalez-Rodriguez

         Chem. Eur. J. 2018, 24, 11983-11991 (Special Issue: 7th EuCheMS)


(342) Relevance of Orbital Interactions and Pauli Repulsion in the Metal-Metal Bond of Coinage Metals

         M. B. Brands, J. Nitsch, C. Fonseca Guerra

         Inorg. Chem. 2018, 57, 2603-2608 


(341) Nature of Intramolecular Resonance Assisted Hydrogen Bonding in Malonaldehyde and Its Saturated Analogue

         A. A. Grosch, S. C. C. van der Lubbe, C. Fonseca Guerra

         J. Phys. Chem. A 2018, 122, 1813-1820 (Manuel Yáñez and Otilia Mó Festschrift)


(340) Mixed guanine, adenine base quartets: Possible roles of protons and metal ions in their stabilization

         D. A. Megger, P. M. Lax, J. Paauwe,  C. Fonseca Guerra, B. Lippert

         J. Biol. Inorg. Chem. 2018, 23, 41-49 (Special issue to celebrate the 80th birthday of Helmut Sigel)


(339) Reversible self-assembly of water soluble gold(I) complexes

         E. Aguiló, A. Moro, R. Gavara, I. Alfonso, Y. Pérez, F. Zaccaria, C. Fonseca Guerra, M. Malfois, C. Baucells, M. Ferrer, J. C. Lima, L. Rodríguez

         Inorg. Chem. 2018, 57, 1017-1028 (ACS Editor’s Choice and Cover)


(338) Nature and Strength of Chalcogen–π Bonds

         M. Bortoli, S. M. Ahmad, T. A. Hamlin, F. M. Bickelhaupt, L. Orian

         Phys. Chem. Chem. Phys. 2018, 20, 27592-27599


(337) Factors Controlling the Diels-Alder Reactivity of Hetero-1,3-Butadienes

         S. Yu, H. M. de Bruijn, D. Svatunek, T. A. Hamlin, F. M. Bickelhaupt

         ChemistryOpen 2018, 7, 995-1004


(336) Highly Stable and Selective Tetrazines for the Coordination-Assisted Bioorthogonal Ligation with Vinylboronic Acids

         S. Eising, A. H. J. Engwerda, F. M. Bickelhaupt, K. M. Bonger

         Bioconjugate Chem. 2018, 29, 3054-3059


(335) Arylic C–X Bond Activation by Palladium Catalysts: Activation-Strain Analyses of Reactivity Trends

         P. Vermeeren, X. Sun, F. M. Bickelhaupt

         Scientific Reports 2018, 8, 10729/1-10


(334) On the Versatility of Organometallic Calixarenes Towards Anion Recognition. Analysis from Relativistic DFT Calculations

         A. O. Ortolan, I. Østrøm, G. F. Caramori, R. L. T. Parreira, A. Muñoz-Castro, F. M. Bickelhaupt

         Organometallics 2018, 37, 2167-2176


(333) Oxidation of Organic Diselenides and Ditellurides by H2O2 for Bioinspired Catalyst Design

         M. Bortoli, F. Zaccaria, M. Dalla Tiezza, M. Bruschi, C. Fonseca Guerra, F. M. Bickelhaupt, L. Orian

         Phys. Chem. Chem. Phys. 2018, 20, 20874-20885


(332) Rational Design of Near-Infrared Absorbing Organic Dyes: Controlling the HOMO–LUMO Gap using Quantitative MO Theory

         A. K. Narsaria, J. Poater, C. Fonseca Guerra, A. W. Ehlers, K. Lammertsma, F. M. Bickelhaupt

         J. Comput. Chem. 2018, 39, 2690-2696


(331) Regioselectivity of the Pauson-Khand Reaction in Single-Walled Carbon Nanotubes

         J. P. Martinez, M. Vizuete, L. M. Arellano, A. Poater, F. M. Bickelhaupt, F. Langa, M. Sola

         Nanoscale 2018, 10, 15078-15089


(330) A Methodology for the Photocatalyzed Radical Trifluoromethylation of Indoles: A Combined Experimental and Computational Study

         S. A. Miller, B. van Beek, T. A. Hamlin, F. M. Bickelhaupt, N. E. Leadbeater 

         J. Fluorine Chem. 2018, 214, 94-100


(329) Group 9 Metallacyclopentadienes as Key-Intermediates in [2+2+2] Alkyne Cyclotri­merizations. Insight from Activation Strain Analyses

         M. Dalla Tiezza, F. M. Bickelhaupt, L. Orian 

         ChemPhysChem 2018, 19, 1766-1773


(328) Tuning Heterocalixarenes to Improve Their Anion Recognition: A Computational Approach

         A. O. Ortolan, I. Østrøm, G. F. Caramori, R. L. T. Parreira, E. H. da Silva, F. M. Bickelhaupt 

         J. Phys. Chem. A 2018, 122, 3328-3336


(327) Ion-Pair SN2 Reaction of OH– and CH3Cl: Activation Strain Analyses of Counterion and Solvent Effects

         J. Z. A. Laloo, L. Rhyman, O. Larranaga, P. Ramasami, F. M. Bickelhaupt, A. de Cozar 

         Chem. Asian J. 2018, 13, 1138-1147 (Cover)


(326) Origins of the endo and exo Selectivities in Cyclopropenone, Iminocyclopropene, and Triafulvene Diels-Alder Cycloadditions

         B. J. Levandowski, T. A. Hamlin, R. C. Helgeson, F. M. Bickelhaupt, K. N. Houk 

         J. Org. Chem. 2018, 83, 3164-3170


(325) Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent

         T. A. Hamlin, M. Swart, F. M. Bickelhaupt 

         ChemPhysChem 2018, 19, 1315-1330 (Cover + Frontispiece + Cover Profile)


(324) Nucleophilic Substitution in Solution: Activation Strain Analysis of Weak and Strong Solvent Effects

         T. A. Hamlin, B. van Beek, L. P. Wolters, F. M. Bickelhaupt 

         Chem. Eur. J. 2018, 24, 5927-5938


(323) Recognition of Shorter and Longer Trimethyllysine Analogues by Epigenetic Reader Proteins

         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

         Chem. Commun. 2018, 54, 2409-2412


(322) Double CH Activation of a Masked Cationic Bismuth Amide

         B. Ritschel, J. Poater, H. Dengel, F. M. Bickelhaupt, C. Lichtenberg 

         Angew. Chem. 2018, 130, 3887-3891Angew. Chem. Int. Ed. 2018, 57, 3825-3829


(321) Glucose-Nucleobase Pairs within DNA: Impact of Increased Hydrophobicity, Wider Linking Unit and DNA Polymerase Nucleotide Insertion Studies

         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 

         Chem. Sci. 2018, 9, 3544-3554


(320) How Mg2+ Ions Lower the SN2@P Barrier in Enzymatic Triphosphate Hydrolysis

         M. A. van Bochove, G. Roos, C. Fonseca Guerra, T. A. Hamlin, F. M. Bickelhaupt

         Chem. Commun. 2018, 54, 3448-3451 (Cover)


(319) (Trifluoromethyl) vinyl sulfide: a Building Block for the Synthesis of CF3S-Containing Isoxazolidines

         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

          J. Org. Chem. 2018, 83, 1779-1789


(318) Integrative Theory-Experiment Driven Multicomponent Reaction Development

         A. Kruithof, J. R. Mulder, J. M. Ruiz, E. Janssen, M. Mooijman, E. Ruijter, C. Fonseca Guerra, F. M. Bickelhaupt, R. V. A. Orru

         Eur. J. Org. Chem. 2018, 104-112

2017

(317) A metal-mediated base pair that discriminates between the canonical pyrimidine nucleobases

         J. Biswarup, P. Scharf, N. Sandmann, C. Fonseca Guerra, D. Megger, J. Müller

         Chem. Sci. 2017, 8, 1337-1343


(316) Cooperativity in the Self-Assembly of the Guanine Nucleobase into Quartet and Ribbon Structures on Surfaces

         G. Paragi, C. Fonseca Guerra

         Chem. Eur. J. 2017, 23, 3042-3050 Cover)


(315) The evaluation of 5-amino- and 5-hydroxyuracil derivatives as potential quadruplex-forming agents

         G. Paragi, Z. Kupihar, G. Endre, C. Fonseca Guerra, L. Kovacs

         Org. Biomol. Chem. 2017, 15, 2125-2270 (Cover)


(314) Influence of Substituents and Environment on NMR Shielding Constants of Supramolecular Complexes based on A–T and A–U Base Pairs

         A. C. Castro, M. Swart, C. Fonseca Guerra

         Phys. Chem. Chem. Phys. 2017, 19, 13496-13502 (Cover)


(313) Hydrogen bond strength of CC and GG pairs is determined by steric repulsion: electrostatics and charge transfer overruled

         S. C. C. van der Lubbe, C. Fonseca Guerra

         Chem. Eur. J. 2017, 23, 10249-10253 (Hot paper,  Cover and cover profile)


(312) Isohexide Dinitriles: a versatile family of renewable platform chemicals

         J. Wu, S. Thiyagarajan, C. Fonseca Guerra, P. Eduard, M. Lutz, B. A. J. Noordover, C. E. Koning, D. S. van Es

         ChemSusChem 2017, 10, 3202-3211 (Cover)


(311) Alkali Metal Cation Affinities of Anionic Maingroup-Element Hydrides Across the Periodic Table

         Z. Boughlala, C. Fonseca Guerra, F. M. Bickelhaupt

         Chem. Asian J. 2017, 12, 2604-2611 (Cover)


(310) 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

         B. J. Levandowski, T. A. Hamlin, F. M. Bickelhaupt, K. N. Houk

         J. Org. Chem. 2017, 82, 8668-8675


(309) Role of the Chalcogen (S, Se, Te) in the Oxidation Mechanism of the Glutathione Peroxidase Active Sit

         M. Bortoli, M. Torsello, F. M. Bickelhaupt, L. Orian 

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


(308) Macrocycles All Aflutter: An Allylic Center Reveals Conformational Dynamics of [13]-Macrodilactones

         K. M. Rutledge, T. A. Hamlin, D. Baldisseri, F. M. Bickelhaupt, M. W. Peczuh 

         Chem. Asian J. 2017, 12, 2623-2633


(307) How the Electron-Deficient Cavity of Heterocalixarenes Recognizes Anions. Insights from Computation

         A. O. Ortolan, G. F. Caramori, F. M. Bickelhaupt, R. L. T. Parreira, A. Munoz-Castro, T. Kar

         Phys. Chem. Chem. Phys. 2017, 19, 24696-24705


(306) Stabilization of 2,6-Diarylanilinum Cation by Through-Space Cation–π Interactions

         J. Simo Padial, J. Poater, D. T. Nguyen, P. Tinnemans, F. M. Bickelhaupt, J. Mecinovic

         J. Org. Chem. 2017, 82, 9418-9424


(305) Deracemization of a Racemic Sulfoxide Using Viedma Ripening”

         A. H. J. Engwerda, N. Koning, P. Tinnemans, H. Meekes, F. M. Bickelhaupt, F. P. J. T. Rutjes, E. Vlieg

         Cryst. Growth Des. 2017, 17, 4454-4457


(304) Regio and Stereoselectivity in 1,3-Dipolar Cycloadditions: Activation Strain Analyses for Reactions of Hydrazoic Acid with Substituted Alkenes

         F. S. Vilhena, F. M. Bickelhaupt, J. W. M. Carneiro

         Eur. J. Org. Chem. 2017, 4313-4318


(303) Cesium’s Off-the-map Valence Orbital

         M. G. Goesten, M. Rahm, F. M. Bickelhaupt, E. J. M. Hensen

         Angew. Chem. 2017, 129, 9904-9908Angew. Chem. Int. Ed. 2017, 56, 9772-9776


(302) Kekulene: Structure, Stability and Nature of H•••H Interactions in Large PAHs

         J. Poater, J. Paauwe, S. Pan, G. Merino, C. Fonseca Guerra, F. M. Bickelhaupt 

         Molec. Astrophys. 2017, 6, 19-26


(301) Understanding the Reactivity of Ion-Encapsulated Fullerenes

         Y. Garcia-Rodeja, M. Sola, F. M. Bickelhaupt, I. Fernandez

         Chem. Eur. J. 2017, 23, 11030-11036 (Cover)


(300) B-DNA Model Systems in Non-Terran Bio-Solvents: Implications for Structure, Stability and Replication

         T. A. Hamlin, J. Poater, C. Fonseca Guerra, F. M. Bickelhaupt

         Phys. Chem. Chem. Phys. 2017, 19, 16969-16978 (Cover)


(299) Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model

         F. M. Bickelhaupt, K. N. Houk

         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


(298) Nature of the Ru–NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis

         R. Orenha, M. V. J. Rocha, J. Poater, S. E. Galembeck, F. M. Bickelhaupt

         ChemistryOpen 2017, 6, 410-416


(297) Activation Strain Analysis of SN2 Reactions at C, N, O and F Centers

         J. Kubelka, F. M. Bickelhaupt

         J. Phys. Chem. A 2017, 121, 885-891


(296) 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

         J. A. Baus, J. Poater, F. M. Bickelhaupt, R. Tacke

         Eur. J. Inorg. Chem. 2017, 186-191


(295) Asymmetric Identity SN2 Transition States: Nucleophilic Substitution at α-Substituted Carbon and Silicon Centers

         M. V. J. Rocha, N. W. G. Smits, L. P. Wolters, A. de Cózar, C. Fonseca Guerra, T. C. Ramalho, F. M. Bickelhaupt

         Int. J. Mass Spectrom. 2017, 413, 85-91


(294) Formation of a Trifluorophosphane Platinum(II) Complex via P–F Bond Activation of Phosphorus Pentafluoride with a Pt(0) Complex

         N. Arnold, R. Bertermann, F. M. Bickelhaupt, H. Braunschweig, M. Drisch, M. Finze, F. Hupp, J. Poater, J. A. P. Sprenger

         Chem. Eur. J. 2017, 23, 5948-5952


(293) Unusually High Coordination Numbers in d10-[M(NHC)n] Complexes Through Enhanced π-Back Donation. A DFT Study

         J. Nitsch, L. P. Wolters, C. Fonseca Guerra, F. M. Bickelhaupt, A. Steffen 

         Chem. Eur. J. 2017, 23, 614-622


(292) 8-Coordinate Fluoride in a Silicate Double-4-Ring

         M. G. Goesten, R. Hoffmann, F. M. Bickelhaupt, E. J. M. Hensen

         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

(291) Predicting Multicomponent Adsorption Isotherms in Open-Metal Site Materials using Force Field Calculations based on Energy Decomposed Density Functional Theory

         J. Heinen, N. Burtch, K. Walton, C. Fonseca Guerra, D. Dubbeldam

         Chem. Eur. J. 2016, 22, 18045-18050


(290) Computational understanding and experimental characterization of twice-as-smart quadruplex ligands as chemical sensors of bacterial nucleotide second messengers

         J. Zhou, B. T. Roembke, G. Paragi, A. Laguerre, H. O. Sintim, C. Fonseca Guerra, D. Monchaud

         Sci. Rep. 2016, 6, 33888


(289) Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set

         D. Paschoal, C. Fonseca Guerra, M. A. L. de Oliveira, T. C. Ramalho, H. F. dos Santos

         J. Comput. Chem. 2016, 37, 2360-2373


(288) Modified guanines as constituents of smart ligands for nucleic acid quadruplexes

         M. Durec, F. Zaccaria, C. Fonseca Guerra, R. Marek

         Chem. Eur. J. 2016, 22, 10912-10922


(287) The Role of Alkali Metal Cations in the Stabilization of Guanine Quadruplexes: Why K+ is the best

         F. Zaccaria, G. Paragi, C. Fonseca Guerra

         Phys. Chem. Chem. Phys. 2016, 18, 20895-20904 (Cover of the DFT Developments Themed Issue)


(286) Insights on Selenium and Tellurium Diaryldichalcogenides: a benchmark DFT study

         F. Zaccaria, L. P. Wolters, C. Fonseca Guerra, L. Orian

         J. Comput. Chem. 2016, 37, 1672-1680


(285) A new insight into the nature of bonding in the d imers of Lappert’s stannylene and its Ge analogs. A quantum mechanical study

         R. Sedlak, O. A. Stasyuk, C. Fonseca Guerra, J. Řezáč, A. Růžička, P. Hobza

         J. Chem. Theor. Comput. 2016, 12, 1696-1704


(284) Effect of the intra- and intermolecular interactions on properties of the para-substituted nitrobenzene derivatives

         H. Szatylowicz, O. A. Stasyuk, C. Fonseca Guerra, T. M. Krygowski

         Crystals 2016, 6, 29 (Special Issue "Analysis of hydrogen bonds in crystals”)


(283) How amino and nitro substituents direct electrophilic aromatic substitution in benzene:  an explanation with Kohn–Sham molecular orbital theory and Voronoi deformation density analysis

         O. A. Stasyuk, H. Szatylowicz, T. M. Krygowski, C. Fonseca Guerra

         Phys. Chem. Chem. Phys. 2016, 18, 11624-11633 (Cover of the Kekulé Themed Issue: Electron Delocalization and Aromaticity)


(282) A Combined Computational and Experimental Investigation of the Oxidative Ring-Opening of Cyclic Ethers by Oxoammonium Cations

         J. L. Loman, E. R. Carnaghan, T. A. Hamlin, J. M. Ovian, C. B. Kelly, M. A. Mercadante, N. E. Leadbeater

         Org. Biomol. Chem. 2016, 14, 3883–3888


(281) Rules of Macrocycle Topology: A [13]-Macrodilactone Case Study

         A. N. Magpusao, K. Rutledge, T. A. Hamlin, J. M. Lawrence, B. Q. Mercado, N. E. Leadbeater, M. W. Peczuh

         Chem. Eur. J. 2016, 22, 6001–6011


(280) The 4th International Conference on Chemical Bonding

         J. M. Ugalde, P. Bultinck, F. M. Bickelhaupt, A. N. Alexandrova

         J. Phys. Chem. A 2016, 120, 9353-9356 (Viewpoint)


(279) Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model

         I. Fernandez, F. M. Bickelhaupt

         Chem. Asian J. 2016, 11, 3297-3304 (Cover & Frontispiece)


(278) New Insights into the Reactivity of Cisplatin with Free and Restrained Nucleophiles: Energetic Costs of the Three Nucleophilic Substitution Reactions Involved in Cisplatin Activation

         A. de Cozar, E. Ortega-Carrasco, E. San Sebastian, O. Larranaga, J.-D. Marechal, F. M. Bickelhaupt, F. P. Cossio

         ChemPhysChem 2016, 17, 3932-3947


(277) Understanding the Oxidative Addition of s-Bonds to Group 13 Compounds

         Y. García-Rodeja, F. M. Bickelhaupt, I. Fernández

         Chem. Eur. J. 2016, 22, 13669-13676


(276) Stereoselective Synthesis of 1-Tuberculosinyl Adenosine; A Unique Virulence Factor of Mycobacterium Tuberculosis

         J. Buter, D. Heijnen, I. C. Wan, F. M. Bickelhaupt, D. C. Young, E. Otten, D. B. Moody, A. J. Minnaard

         J. Org. Chem. 2016, 81, 6686-6696


(275) Glucose-Nucleobase Pseudo Base Pairs: Biomolecular Interactions within DNA

         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

         Angew. Chem. 2016, 128, 8785-8789Angew. Chem. Int. Ed. 2016, 55, 8643-8647


(274) The Oscillatory Growth of Zirconium and Hafnium Based UiO-66: A Solid-State Clock Reaction

         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

         Nature Commun. 2016, 7, 11832


(273) Addition-Elimination or Nucleophilic Substitution? Understanding the Energy Profiles for the Reaction of Chalcogenolates with Dichalcogenides

         M. Bortoli, L. P. Wolters, L. Orian, F. M. Bickelhaupt

         J. Chem. Theory Comput. 2016, 12, 2752-2761


(272) Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C2v-C82

         J. P. Martinez, M. Garcia-Borras, S. Osuna, J. Poater, F. M. Bickelhaupt, M. Sola

         Chem. Eur. J. 2016, 22, 5953-5962


(271) Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism

         Z. Boughlala, C. Fonseca Guerra, F. M. Bickelhaupt

         ChemistryOpen 2016, 5, 247-253


(270) 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

         J. Ehbets S. Lorenzen, C. Mahler, R. Bertermann, A. Berkefeld, J. Poater, E. Fritz-Langhals, R. Weidner, F. M. Bickelhaupt, R. Tacke 

         Eur. J. Inorg. Chem. 2016, 1641-1659


(269) [4+2] and [2+2] Cycloadditions of Benzyne to C60 and Zig-Zag Single-Walled Carbon Nanotubes: The Effect of the Curvature

         J. P. Martinez, F. Langa, F. M. Bickelhaupt, S. Osuna, M. Sola

         J. Phys. Chem. C  2016, 120, 1716-1726


(268) Ion-Pair SN2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects

         J. Z. A. Laloo, L. Rhyman, P. Ramasami, F. M. Bickelhaupt, A. de Cozar

         Chem. Eur. J. 2016, 22, 4431-4439 (Cover)


(267) Halogen Atoms are Simultaneously Halogen-Bond Donor and Acceptor in Halogen-Bonded Haloamine Tetramers

         J. Dominikowska, F. M. Bickelhaupt, M. Palusiak, C. Fonseca Guerra

         ChemPhysChem 2016, 17, 474-480 (Cover)


(266) Reactivity and Selectivity of Bowl-Shaped Polycyclic Aromatic Hydrocarbons: Relationship to C60

         Y. Garcia-Rodeja, M. Sola, F. M. Bickelhaupt, I. Fernandez 

         Chem. Eur. J. 2016, 22, 1368-1378


(265) Substituent Effects on the Optical Properties of Naphthalene Diimides. A Frontier Orbital Analysis Across the Periodic Table

         J. R. Mulder, C. Fonseca Guerra, J. C. Slootweg, K. Lammertsma, F. M. Bickelhaupt

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

2015

(264) Crystallographic and Computational Study on Cationic Triply Hydrogen-Bonded Nucleobases without Direct Anionic Stabilization

         A. Vellé, A. Cebollada, S. Ruiz, C. Fonseca Guerra, P. J. Sanz Miguel

         Cryst. Growth. Des. 2015, 15, 5873-5878


(263) Thermodynamic Aspects of Aurophilic Hydrogelators

         R. Gavara , E. Aguiló, C. Fonseca Guerra, Laura Rodríguez, J. C. Lima

         Inorg. Chem. 2015, 54, 5195-5203


(262) The Role of Aromaticity, Hybridisation, Electrostatics and Covalency in Resonance-Assisted Hydrogen Bonds of AT Base Pair and Mimics

         L. Guillaumes, S. Simon, C. Fonseca Guerra

         ChemistryOpen 2015, 4, 318-327 (Cover and author profile; spotlight in Angew. Chem. Int. Ed. and Chem. Eur. J).


(261) Theoretical study of electron-attracting ability of the nitro group. Classical and reverse substituent effects

         O. A. Stasyuk, H. Szatylowicz, C. Fonseca Guerra, T. M.  Krygowski

         Struct. Chem. 2015, 26, 905-913


(260) A highly stabilizing silver(I)-mediated base pair in parallel-stranded DNA

         I. Sinha, C. Fonseca Guerra, J. Müller

         Angew. Chem. Int. Ed. 2015, 54, 3603-3606


(259) Insights into the Structure of Intrastrand Cross-Links DNA lesions-containing oligonucleotides: G[8-5m]T and G[8-5]C from Molecular Dynamics Simulations

         E. Dumont, T. Dršata, C. Fonseca Guerra, F. Lankaš

         Biochemistry 2015, 54, 1259-1267


(258) Covalency in Resonance-Assisted Halogen Bonds Demonstrated with Cooperativity in N-Halo-Guanine Quartets

         L.P. Wolters, N. W. G. Smits, C. Fonseca Guerra

         Phys. Chem. Chem. Phys. 2015, 17, 1585-1592 (Cover)


(257) Toward a Unified Mechanism for Oxoammonium Salt-Mediated Oxidation Reactions: A Theoretical and Experimental Study Using a Hydride Transfer Model

         T. A. Hamlin, C. B. Kelly, J. M. Ovian, R. J. Wiles, L. J. Tilley, N. E. Leadbeater

         J. Org. Chem. 2015, 80, 8150-8167


(256) Chemical Basis for the Recognition of Trimethyllysine by Epigenetic Reader Proteins

         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

         Nature Commun. 2015, 6, 8911/1-12


(255) Role of Steric Attraction and Bite-Angle Flexibility in Metal-Mediated C–H Bond Activation

         L. P. Wolters, R. Koekkoek, F. M. Bickelhaupt

         ACS Catalysis 2015, 5, 5766-5775


(254) Reactivity of the Donor-Stabilized Silylenes [iPrNC(Ph)NiPr]2Si and [iPrNC(NiPr2)­NiPr]2Si towards CO2 and CS2

              F. M. Mück, J. A. Baus, M. Nutz, C. Burschka, J. Poater, F. M. Bickelhaupt, R. Tacke

         Chem. Eur. J. 2015, 21, 16665-16672


(253) Six-coordinate Group-13 Complexes: Role of d Orbitals and Electron-Rich Multi-center Bonding

         M. G. Goesten, C. Fonseca Guerra, F. Kapteijn, J. Gascon, F. M. Bickelhaupt

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


(252) Factors Controlling b-Elimination Reactions in Group-10 Complexes

         E. D. Sosa Carrizo, F. M. Bickelhaupt, I. Fernandez

         Chem. Eur. J. 2015, 21, 14362-14369 (Hot Paper + Cover + Cover Profile)


(251) Stable Four-Coordinate Guanidinatosilicon(iv) Complexes with SiN3El Skeletons (El = S, Se, Te) and Si=El Double Bonds

         F. M. Mück, D. Kloß, J. A. Baus, C. Burschka, R. Bertermann, J. Poater, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke

         Chem. Eur. J. 2015, 21, 14011-14021


(250) Selective C–H and C–C Bond Activation: Electronic Regimes as Tool for Designing d10-MLn Catalysts

         L. P. Wolters, F. M. Bickelhaupt 

         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)


(249) 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

         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 

         Chem. Eur. J. 2015, 21, 10482-10489

(248) Direct Observation of Mercury–Nitrogen Bond in Thymine–HgII–Thymine Base Pair with 199Hg NMR Spectroscopy

         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

         Chem. Commun. 2015, 51, 8488-8491


(247) The Activation Strain Model & Molecular Orbital Theory

         L. P. Wolters, F. M. Bickelhaupt 

         WIRES Comput. Mol. Sci. 2015, 5, 324-343


(246) Understanding the Reactivity of Endohedral Metallofullerenes: C78 versus Sc3N@C78

              F. M. Bickelhaupt, M. Sola, I. Fernandez

         Chem. Eur. J. 2015, 21, 5760-5768 (Hot Paper + Cover)


(245) Bite-Angle Bending as a Key for Understanding Group-10 Metal Reactivity of d10-[M(NHC)2] Complexes with Sterically Modest NHC Ligands

         F. Hering, J. Nitsch, U. Paul, A. Steffen, F. M. Bickelhaupt, U. Radius   

         Chem. Sci. 2015, 6, 1426-1432


(244) How the Disulfide Conformation Determines the Disulfide/Thiol Redox Potential

         G. Roos, C. Fonseca Guerra, F. M. Bickelhaupt

         J. Biomol. Struct. Dyn. 2015, 33, 93-103


(243) Is Halogen Atom Orbital Overlap a Correct Physical Explanation for Hydrogen Halide and Alkyl Halide Bond Strengths and Acidity?

         D. Devarajan, S. Gustafson, F. M. Bickelhaupt, D. H. Ess

         J. Chem. Educ. 2015, 92, 286-290


(242) Activation-Strain Analysis Reveals Unexpected Origin of Fast Reactivity in Heteroaromatic Azadiene Inverse-Electron-Demand Diels-Alder Cycloadditions

         A. Talbot, D. Devarajan, S. J. Gustafson, I. Fernandez, F. M. Bickelhaupt, D. H. Ess

         J. Org. Chem. 2015, 80,  548-558

2014

(241) A Continuous-Flow Approach to 3,3,3-Trifluoromethylpropenes: Bringing Together Grignard Addition, Peterson Elimination, Inline Extraction, and Solvent Switching

         T. A. Hamlin, G. M. L. Lazarus, C. B. Kelly, N. E. Leadbeater

         Org. Process. Res. Dev. 2014, 18, 1253–1258


(240) 1,3-γ-Silyl-Elimination in Electron-Deficient Cationic Systems

         M. A. Mercadante, C. B. Kelly, T. A. Hamlin, K. R. Delle Chiaie, D. C. Fager, B. L. C. Glod, K. E. Hansen, C. R. Hill, R. M. Leising, C. L. Lynes, A. E. MacInnis, M. R. McGohey, S. A. Murray, M. C. Piquette, S. L. Roy, R. M. Smith, K. R. Sullivan, B. H. Truong, K. M. Vailonis, V. Gorbatyuk, N. E. Leadbeater, L. J. Tilley

         Chem. Sci. 2014, 5, 3983–3994


(239) Methylenation of Perfluoroalkyl Ketones Using a Peterson Olefination Approach

         T. A. Hamlin, C. B. Kelly, R. M. Cywar, N. E. Leadbeater

         J. Org. Chem. 2014, 79, 1145–1155


(238) Oxoammonium Salt Oxidations of Alcohols in the Presence of Pyridine Bases

         J. M. Bobbitt, A. L. Bartelson, W. F. Bailey, T. A. Hamlin, C. B. Kelly

         J. Org. Chem. 2014, 79, 1055–1067


(237) Incorporation of Continuous-Flow Processing into the Undergraduate Teaching Laboratory: Key Concepts and Two Case Studies

         N. E. Leadbeater, T. A. Hamlin

         in “Flow Chemistry: Organic Synthesis in Motion”, De Gruyter, Berlin, 2014, 1st ed. Chapter 9, pp 259-273


(236) E. C. M. Ording-Wenker, M. van der Plas, M. A. Siegler, C. Fonseca Guerra,  E. Bouwman

         Protonation of the biologically relevant CuII µ-thiolate complex: ligand dissociation or formation of a protonated CuI disulfide species?

         Chem. Eur. J. 2014, 20, 16913-16921 (Hot Paper and Cover)


(235) Highly Accelerated Inverse Electron-Demand Cycloaddition of Electron-Deficient Azides with Aliphatic Cyclooctynes

         J. Dommerholt, O. van Rooijen, A. Borrmann, C. Fonseca Guerra, F. M. Bickelhaupt, F. L. van Delft

         Nature Commun. 2014, 5, 5378/1-7


(234) Reactions of the Donor-Stabilized Silylene Bis[N,N'-diisopropyl-benzamidinato(—)]silicon(II) with Brønsted Acids

         K. Junold, K. Sinner, J. A. Baus, C. Burschka, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke

         Chem. Eur. J. 2014, 20, 16462-16466


(233) Controlling the Oxidative Addition of Aryl Halides to Au(I)

         I. Fernandez, L. P. Wolters, F. M. Bickelhaupt

         J. Comput. Chem. 2014, 35, 2140-2145 (Cover)


(232) Bis[N,N'-diisopropylbenzamidinato(—)]silicon(II): Lewis Acid/Base Reactions with Triorganyl-boranes

         K. Junold, J. A. Baus, C. Burschka, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke

         Chem. Eur. J. 2014, 20, 12411-12415


(231) Rationalizing the Structural Variability of the Exocyclic Amino Groups in Nucleobases and their Metal Complexes: Cytosine and Adenine

         C. Fonseca Guerra, P. J. Sanz Miguel, A. Cebollada, F. M. Bickelhaupt, B. Lippert

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


(230) Diastereoselective One-pot Synthesis of Tetra-Functionalized 2-Imidazolines

         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

         J. Org. Chem. 2014, 79, 5219-5226


(229) Insight into the Thermodynamics of the CuII mu-Thiolate and CuI Disulfide Equilibrium

         E. C. M. Ording-Wenker, M. van der Plas, M. A. Siegler, S. Bonnet, F. M. Bickelhaupt, C. Fonseca Guerra, E. Bouwman

         Inorg. Chem. 2014, 53, 8494-8504


(228) Origin of Reactivity Trends of Noble-Gas Endohedral Fullerenes Ng2@C60 (Ng = He to Xe)

         I. Fernandez, M. Sola, F. M. Bickelhaupt

         J. Chem. Theory Comput. 2014, 10, 3863-3870


(227) The Many Faces of Halogen Bonding: A Review of Theoretical Models and Methods

         L. P. Wolters, P. Schyman, M. J. Pavan, W. L. Jorgensen, F. M. Bickelhaupt, S. Kozuch

         WIRES Comput. Mol. Sci. 2014, 4, 523-540


(226) 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

         S. E. Galembeck, F. M. Bickelhaupt, C. Fonseca Guerra, E. Galembeck

         J. Mol. Model. 2014, 20, 2332/1-11


(225) New Concepts for Designing d10-M(L)n Catalysts: d Regime, s Regime and Intrinsic Bite-Angle Flexibility

         L. P. Wolters, W. J. van Zeist, F. M. Bickelhaupt

         Chem. Eur. J. 2014, 20, 11370-11381 (Cover)


(224) Theoretical and Experimental Study of Charge Transfer through DNA: Impact of Mercury Mediated T-Hg-T Base Pair

         I. Kratochvilova, M. Golan, M. Vala, M. Sperova, M. Weiter, O. Pav, J. Sebera, I. Rosenberg, V. Sychrovsky, Y. Tanaka, F. M. Bickelhaupt

         J. Phys. Chem. B 2014, 118, 5374-5381


(223) B-DNA Structure and Stability: The Role of Hydrogen Bonding, pi-pi Stacking Interactions, Twist-Angle, and Solvation

         J. Poater, M. Swart, F. M. Bickelhaupt, C. Fonseca Guerra

         Org. Biomol. Chem. 2014, 12, 4691-4700


(222) The Activation Strain Model and Molecular Orbital Theory: Understanding and Designing Chemical Reactions

         I. Fernandez, F. M. Bickelhaupt

         Chem. Soc. Rev. 2014, 43, 4953-4967


(221) The Donor-Stabilized Silylene Bis[N,N´-diisopropylbenzamidinato(–)]silicon(II): Synthesis, Electronic Structure, and Reactivity

         K. Junold, M. Nutz, J. A. Baus, C. Burschka, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke

         Chem. Eur. J. 2014, 20, 9319-9329


(220) 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)

         A. Berkefeld, C. Fonseca Guerra, R. Bertermann, D. Troegel, J. O. Daiß, J. Stohrer, F. M. Bickelhaupt, R. Tacke

         Organometallics 2014, 33, 2721-2737


(219) d10-ML2 Complexes: Structure, Bonding and Reactivity

         L. P. Wolters, F. M. Bickelhaupt

         In: Structure and Bonding; O. Eisenstein, S. Macgregor, Eds.; D. M. P. Mingos, Series Ed.; Springer: Berlin, 2014, Vol. 167, pp. 139-162


(218) The EDA Perspective of Chemical Bonding

         F. M. Bickelhaupt, G. Frenking

         In: The Nature of the Chemical Bond Revisited; G. Frenking, S. S. Shaik, Eds.; Wiley-VCH: New York, 2014


(217) Stabilisation of 2,6-Diarylpyridinium Cation by Through-Space Polar-π Interactions

         J. Simo Padial, R. de Gelder, C. Fonseca Guerra, F. M. Bickelhaupt, J. Mecinovic

         Chem. Eur. J. 2014, 20, 6268-6271


(216) Substituent Effect in Benzene Dication

         M. Palusiak, M. Domagala, J. Dominikowska, F. M. Bickelhaupt

         Phys. Chem. Chem. Phys. 2014, 16, 4752-4763


(215) Understanding E2 versus SN2 Competition under Acidic and Basic Conditions

         L. P. Wolters, Y. Ren, F. M. Bickelhaupt

         ChemistryOpen 2014, 3, 29-36 (Spotlight in Angew. Chem. Int. Ed. 2014, 53, 3305; Spotlight in Chem. Eur. J. 2014, 19, 3871)


(214) Ene-ene-yne Reactions: Activation Strain Analysis and Role of Aromaticity

         I. Fernandez, F. M. Bickelhaupt, F. P. Cossio

         Chem. Eur. J. 2014, 20, 10791-10801


(213) Indenyl Effect Due to Metal Slippage? In Silico Exploration of Rhodium-Catalyzed Acetylene [2+2+2] Cyclotrimerization

         L. Orian, M. Swart, F. M. Bickelhaupt

         ChemPhysChem 2014, 14, 219-228


(212) Origin of the "Endo Rule" in Diels-Alder reactions

         I. Fernandez, F. M. Bickelhaupt

         J. Comput. Chem. 2014, 35, 371-376 (Cover)

2013

(211) Raman Spectroscopy as a Tool for Monitoring Mesoscale Continuous-Flow Organic Synthesis: Equipment Interface and Assessment in Four Medicinally-Relevant Reactions

         T. A. Hamlin, N. E. Leadbeater

         Beilstein J. Org. Chem. 2013, 9, 1843–1852


(210) Tools for Monitoring Reactions Performed Using Microwave Heating

         N. E. Leadbeater, J. R. Schmink, T. A. Hamlin

         in “Microwaves in Organic Synthesis”, Wiley-VCH, 2013, 3rd ed. Chapter 8, pp 347-374


(209) Dehydrogenation of Perfluoroalkyl Ketones by Using a Recyclable Oxoammonium Salt

         T. A. Hamlin, C. B. Kelly, N. E. Leadbeater

         Eur. J. Org. Chem. 2013, 3658–3661


(208) In Silico Design of Heteroaromatic Half-Sandwich Rh(I) Catalysts for Acetylene [2+2+2] Cyclotrimerization: Evidence of a Reverse Indenyl Effect

         L. Orian, L. P. Wolters, F. M. Bickelhaupt

         Chem. Eur. J. 2013, 19, 13337-13347 (Cover)


(207) Normal-to-Abnormal Rearrangement and NHC Activation in Three-Coordinate Iron(II) Carbene Complexes

         B. M. Day, T. Pugh, D. Hendriks, C. Fonseca Guerra, D. J. Evans, F. M. Bickelhaupt, R. A. Layfield

         J. Am. Chem. Soc. 2013, 135, 13338-13341


(206) Neutral Six-Coordinate and Cationic Five-Coordinate Silicon(iv) Complexes with Two Bidentate Monoanionic N,S-Pyridine-2-thiolato(-) Ligands

         J. A. Baus, C. Burschka, R. Bertermann, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke

         Inorg. Chem. 2013, 52, 10664-10676


(205) Benchmark Study on the Smallest Bimolecular Nucleophilic Substitution Reaction: H– + CH4 → CH4 + H–

         M. Swart, F. M. Bickelhaupt

         Molecules 2013, 18, 7726-7738


(204) B-DNA Structure and Stability as Function of Nucleic Acid Composition. Dispersion-Corrected DFT Study of Dinucleoside-Monophosphate Single and Double Strands

         G. Barone, C. Fonseca Guerra, F. M. Bickelhaupt

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


(203) Aggregation and Cooperative Effects in the Aldol Reactions of Lithium Enolates

         O. Larranaga, A. de Cozar, F. M. Bickelhaupt, R. Zangi, F. P. Cossio

         Chem. Eur. J. 2013, 19, 13761-13773


(202) Reactivity in Nucleophilic Vinylic Substitution (SNV): SNVπ versus SNVσ Mechanistic Dichotomy

         I. Fernandez, F. M. Bickelhaupt, E. Uggerud

         J. Org. Chem. 2013, 78, 8574-8584


(201) Supramolecular H-bonded Porous Networks at Surfaces: Exploiting Primary and Secondary Interactions in a Bi-component Melamine-Xanthine System

         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

         Phys. Chem. Chem. Phys. 2013, 15, 12442-12446


(200) Nonlinear d10-ML2 Transition Metal Complexes

         L. P. Wolters, F. M. Bickelhaupt

          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)


(199) Why do Cycloaddition Reactions Involving C60 Prefer [6,6]- over [5,6]-Bonds?

         I. Fernandez, M. Sola, F. M. Bickelhaupt

         Chem. Eur. J. 2013, 19, 7416-7422


(198) 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

         B. Zarzycki, F. M. Bickelhaupt, U. Radius

         Dalton Trans. 2013, 42, 7468-7481


(197) Stereodivergent SN2@P Reactions of Borane Oxazaphospholidines: Experimental and Theoretical Studies

         H. Zijlstra, T. Leon, A. de Cozar, C. Fonseca Guerra, D. Byrom, A. Riera, X. Verdaguer, F. M. Bickelhaupt

         J. Am. Chem. Soc. 2013, 135, 4483-4491


(196) Self-Assembly of N3-Substituted Xanthines in the Solid State and at the Solid-Liquid Interface

         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

         Langmuir 2013, 29, 7283-7290


(195) Supramolecular Ring Structures of 7-Methylguanine: A Computational Study of its Self-Assembly and Anion Binding

         G. Paragi, Z. Kupihar, C. Fonseca Guerra, F. M. Bickelhaupt, L. Kovacs

         Molecules 2013, 18, 225-235


(194) X2Y2 Isomers: Tuning Structure and Relative Stability through Electronegativity Differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te)

         M. El-Hamdi, J. Poater, F. M. Bickelhaupt, M. Sola

         Inorg. Chem. 2013, 52, 2458-2465


(193) Guanine, Xanthine and Uric Acid Assemblies: Comparative Theoretical and Experimental Studies

         G. Paragi, J. Szszolomajer, Z. Kupihar, G. Batta, Z. Kele, P. Padar, B. Penke, H. Zijlstra, C. Fonseca Guerra, F. M. Bickelhaupt, L. Kovacs

         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


(192) A Computational Study on the Reactivity Enhancement in the Free Radical Polymerization of Alkyl α-Hydroxymethacrylate (RHMA) and Acrylate Derivatives

         O. Karahan, V. Aviyente, D. Avci, H. Zijlstra, F. M. Bickelhaupt

         J. Polym. Sci. Part A: Polym. Chem. 2013, 51, 880-889


(191) Complexes of 4-Substituted Phenolates with HF and HCN: Energy Decomposition and Electronic Structure Analyses of Hydrogen Bonding

         H. Szatylowicz, T. M. Krygowski, C. Fonseca Guerra, F. M. Bickelhaupt

         J. Comput. Chem. 2013, 34, 696-705

2012

(190) Oxidation of a-Trifluoromethyl Alcohols Using a Recyclable Oxoammonium Salt

         C. B. Kelly, M. A. Mercadante, T. A. Hamlin, M. H. Fletcher, N. E. Leadbeater

         J. Org. Chem. 2012, 77, 8131–8141


(189) Semi-crystalline Polyesters Based On A Novel Renewable Building Block

         J. Wu, P. Eduard, S. Thiyagarajan,  L. Jasinska-Walc, A. Rozanski, C. Fonseca Guerra, B. A. J. Noordover, J. van Haveren, D. S. van Es, C. E. Koning

         Macromolecules 2012, 45, 5069-5080


(188) Solvent Effects on Hydrogen Bonds in Watson-Crick, Mismatched, and Modified DNA Base Pairs

         J. Poater, M. Swart, C. Fonseca Guerra, F. M. Bickelhaupt

         Comput. Theor. Chem. 2012, 998, 57-63


(187) Type-I Dyotropic Reactions: Understanding Trends in Barriers

         I. Fernandez, F. M. Bickelhaupt, F. P. Cossio

         Chem. Eur. J. 2012, 18, 12395-12403 (Cover)


(186) 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

         J. Weiß, B. Theis, S. Metz, C. Burschka, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke

         Eur. J. Inorg. Chem. 2012, 3216-3228


(185) On the Origin of the Steric Effect

         B. Pinter, T. Fievez, F. M. Bickelhaupt, P. Geerlings, F. De Proft

         Phys. Chem. Chem. Phys. 2012, 14, 9846-9854


(184) Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective

         L. P. Wolters, F. M. Bickelhaupt

         ChemistryOpen 2012, 1, 96-105  (Spotlight in Angew. Chem. Int. Ed. 2012, 51, 5036; Spotlight in Chem. Eur. J. 2012, 18, 6708)


(183) Chemical Shifts in Nucleic Acids studied with Density Functional Theory Calculations and Comparison with Experiment

         J. M. Fonville, M. Swart, Z. Vokacova, V. Sychrovsky, J. E. Sponer, J. Sponer, C. W. Hilbers, F. M. Bickelhaupt, S. S. Wijmenga

         Chem. Eur. J. 2012, 18, 12372-12387


(182) Theoretical Study of the Structure and Bonding in ThC2 and UC2

         P. Pogany, A. Kovacs, Z. Varga, F. M. Bickelhaupt, R. J. M. Konings

         J. Phys. Chem. A 2012, 116, 747-755


(181) Synthesis and Structural Characterisation of Neutral Pentacoordinate Silicon(iv) Complexes with a Tridentate Dianionic N,N,S Chelate Ligand

         C. Kobelt, C. Burschka, R. Bertermann, C. Fonseca Guerra, F. M. Bickelhaupt, R. Tacke

         Dalton Trans. 2012, 41, 2148-2162


(180) Alder-Ene Reaction: Aromaticity and Activation Strain Analysis

         I. Fernandez, F. M. Bickelhaupt

         J. Comput. Chem. 2012, 33, 509-516 (Cover)


(179) The Role of Plasticity in Computational Rationalization Studies on Regioselectivity in Testosterone Hydroxylation by Cytochrome P450 BM3 Mutants

         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

         Curr. Drug Metab. 2012, 13, 155-166

2011

(178) Isohexide Derivatives from Renewable Resources as Chiral Building Blocks

         J. Wu, P. Eduard, J. van Haveren, D. S. van Es, C. E.Koning, M. Lutz, C. Fonseca Guerra

         ChemSusChem 2011, 4, 599-603


(177) Multiscale Modeling

         L. Visscher, P. Bolhuis, F. M.Bickelhaupt

         Phys. Chem. Chem. Phys. 2011, 13, 10399-10400


(176) All-Metal Aromatic Clusters M42– (M = B, Al, and Ga). Are π-Electrons Distortive or Not?

         J. Poater, F. Feixas, F. M. Bickelhaupt, M. Solà

         Phys. Chem. Chem. Phys. 2011, 13, 20673-20681


(175) Chimeric GNA/DNA Metal-Mediated Base Pairs

         K. Seubert, C. Fonseca Guerra, F. M. Bickelhaupt, J. Müller

         Chem. Commun. 2011, 47, 11041-11043


(174) Organomagnesium Clusters: Structure, Stability, and Bonding in Archetypal Models

         J. O. C. Jimenez-Halla, F. M. Bickelhaupt, M. Solà

         J. Organomet. Chem. 2011, 696, 4104-4111


(173) tert-Butyl Cation Affinities of Maingroup-Element Hydrides: Effect of Methyl-Substituents at Protophilic Center

         J. M. Ruiz, C. Fonseca Guerra, F. M. Bickelhaupt

         J. Phys. Chem. A 2011, 115, 8310-8315


(172) Remote Communication in DNA-Based Nanoswitch

         C. Fonseca Guerra, Z. Szekeres, F. M. Bickelhaupt

         Chem. Eur. J. 2011, 17, 8816-8818


(171) Alkali-Metal-Supported Bismuth Polyhedra - Principles and Theoretical Studies

         K. Y. Monakhov, G. Linti, L. P. Wolters, F. M. Bickelhaupt

         Inorg. Chem. 2011, 50, 5755-5762


(170) Telomere Structure and Stability: Covalency in Hydrogen Bonds, Not Resonance Assistance, Causes Cooperativity in Guanine Quartets

         C. Fonseca Guerra, H. Zijlstra, G. Paragi, F. M. Bickelhaupt

         Chem. Eur. J. 2011, 17, 12612-12622


(169) Silver(I)-Mediated Hoogsteen-Type Base Pairs

         D. A. Megger, C. Fonseca Guerra, F. M. Bickelhaupt, J. Müller

         J. Inorg. Biochem. 2011, 105, 1398-1404


(168) A Donor-Functionalized, Silyl-Substituted Pentadienyllithium: Structural Insight from Experiment and Theory

         S. A. Solomon, F. M. Bickelhaupt, R. A. Layfield, M. Nilsson, J. Poater, M. Solà

         Chem. Commun. 2011, 47, 6162-6164


(167) Aromaticity and Activation Strain Analysis of [3+2] Cycloaddition Reactions Between Group 14 Heteroallenes and Triple Bonds

         I. Fernandez, F. P. Cossio, F. M. Bickelhaupt

         J. Org. Chem. 2011, 76, 2310-2314


(166) Contiguous Metal-Mediated Base Pairs Comprising Two AgI Ions

         D. A. Megger, C. Fonseca Guerra, J. Hoffmann, B. Brutschy, F. M. Bickelhaupt, J. Müller

         Chem. Eur. J. 2011, 17, 6533-6544


(165) Neutral and Positively Charged New Purine Tetramer Structures: A Computational Study of Xanthine and Uric Acid Derivatives

         G. Paragi, L. Kovács, Z. Kupihár, J. Szolomájer, B. Penke, C. Fonseca Guerra, F. M. Bickelhaupt

         New J. Chem. 2011, 35, 119-126


(164) 3-Substituted Xanthines as Promising Candidates for Quadruplex Formation: Computational, Synthetic and Analytical Studies

         J. Szolomájer, G. Paragi, G. Batta, C. Fonseca Guerra, F. M. Bickelhaupt, Z. Kele, P. Pádár, Z. Kupihár, L. Kovács

         New J. Chem. 2011, 35, 476-482. Hot Article, read the blog.


(163) Inter- and Intramolecular Dispersion Interactions

         M. Swart, M. Sola, F. M.Bickelhaupt

         J. Comput. Chem. 2011, 32, 1117-1127


(162) Steric Effects on Alkyl Cation Affinities of Maingroup-Element Hydrides

         J. M. Ruiz, R. J. Mulder, C. Fonseca Guerra, F. M. Bickelhaupt

         J. Comput. Chem. 2011, 32, 681-688


(161) Radon Hydrides: Structure and Bonding

         R. Juarez, C. Zavala-Oseguera, J. O. C. Jimenez-Halla, F. M. Bickelhaupt, G. Merino Phys. Chem. Chem. Phys. 2011, 13, 2222-2227


(160) Regioselectivity in Electrophilic Aromatic Substitution: Insights from Interaction Energy Decomposition Potentials

         T. Fievez, B. Pinter, P. Geerlings, F. M. Bickelhaupt, F. De Proft

         Eur. J. Org. Chem. 2011, 2958-2968


(159) Selectivity in DNA Replication. Interplay of Steric Shape, Hydrogen Bonds, π-Stacking and Solvent Effects

         J. Poater, M. Swart, C. Fonseca Guerra, F. M. Bickelhaupt

         Chem. Commun. 2011, 47, 7326-7328

(158) Steric Nature of the Bite Angle. A Closer and a Broader Look

         W.-J. van Zeist, F. M. Bickelhaupt

         Dalton Trans. 2011, 40, 3028-3038

2010

(157) Methyl Cation Affinities of Neutral and Anionic Maingroup-Element Hydrides: Trends Across the Periodic Table and Correlation with Proton Affinities

         R. J. Mulder, C. Fonseca Guerra, F. M. Bickelhaupt

         J. Phys. Chem. A 2010, 114, 7604-7608


(156) Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm and Numerical Accuracy

         M. Swart, M. Sola, F. M.Bickelhaupt

         J. Chem. Theory Comput. 2010, 6, 3145-3152


(155) Mass Spectrometry of Silver-Adducted Ferrocenyl Catalyst Complexes in Continuous-Flow Reaction Detection Systems. Part I: Fragmentation in MSn

         C. T. Martha, W.-J. van Zeist, F. M.Bickelhaupt, H. Irth, W. M. A. Niessen

         J. Mass Spectrom. 2010, 45, 1332-1343


(154) Survival of the Weakest: Catalyst Selection based on Intermediate Stability measured by Mass Spectrometry

         J. Wassenaar, E. Jansen, W.-J. van Zeist, F. M. Bickelhaupt, M. A. Siegler, A. L. Spek, J. N. H. Reek

         Nature Chem. 2010, 2, 417-421 (News of the Week in C&EN 2010, April 5 issue, p. 7)


(153) The Activation Strain Model of Chemical Reactivity

         W.-J. van Zeist, F. M. Bickelhaupt

         Org. Biomol. Chem. 2010, 8, 3118-3127


(152) C(CN)5–: Transition State or Intermediate?

         F. M. Bickelhaupt, C. Fonseca Guerra, N. S. Zefirov

         Mendeleev Commun. 2010, 20, 72-73


(151) Scope and Limitations of an Efficient Four Component Reaction for Dihydropyridin-2-ones

         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

         J. Org. Chem. 2010, 75, 1723-1732


(150) Comment on "The Interplay between Steric and Electronic Effects in SN2 Reactions

         W.-J. van Zeist, F. M. Bickelhaupt

         Chem. Eur. J. 2010, 16, 5538-5541


(149) Differential Stabilization of Adenine Quartets (A4) by Anions and Cations

         T. van der Wijst, B. Lippert, M. Swart, C. Fonseca Guerra, F. M. Bickelhaupt

         J. Biol. Inorg. Chem. 2010, 15, 387-397


(148) Adenine versus Guanine Quartets in Aqueous Solution. Dispersion-Corrected DFT Study on the Differences in π-Stacking and Hydrogen-Bonding Behavior

         C. Fonseca Guerra, T. van der Wijst, J. Poater, M. Swart, F. M. Bickelhaupt

         Theor. Chem. Acc. 2010, 125, 245-252


(147) Halogen versus Halide Electronic Structure

         W.-J. van Zeist, Y. Ren, F. M. Bickelhaupt

          Sci. China Chem. 2010, 53, 210-215


(146) Twisted Phenanthrene and Other Molecular Victims of Steric Repulsion

         J. Poater, M. Solà, F. M. Bickelhaupt

         Int. J. Chem. Model. 2010, 2, 181-194


(145) Constraining Optimized Exchange

         M. Swart, M. Solà, F. M. Bickelhaupt

         In: Handbook of Computational Chemistry Research; C. T. Collett and C. D. Robson, Eds.; Nova Science: Hauppauge, NY, 2010, pp. 97-125

2009

(144) Suitability of III-V [XH4][YH4] materials for hydrogen storage? – A density functional study

         F. Zuliani, A. W. Götz, C. Fonseca Guerra, E. J. Baerends

         Phys. Rev. B 2009, 79, 165106


(143) Trends and anomalies in H–AHn and CH3–AHn bond strengths (AHn = CH3, NH2, OH, F)

         W.-J. van Zeist, F. M. Bickelhaupt

         Phys. Chem. Chem. Phys. 2009, 11, 10317-10322


(142) Double Group Transfer Reactions: Role of Activation Strain and Aromaticity for Reaction Barriers

         I. Fernandez, F. M. Bickelhaupt, F. P. Cossio

         Chem. Eur. J. 2009, 15, 13022-13032.


(141) Homolytic versus Heterolytic Dissociation of Alkalimetal Halides. The Effect of Microsolvation

         S. Osuna, M. Swart, E. J. Baerends, F. M. Bickelhaupt, M. Solà

         ChemPhysChem 2009, 10, 2955-2965


(140) A New All-Round DFT functional based on Spin States and SN2 barriers

         M. Swart, M. Solà, F. M. Bickelhaupt

         J. Chem. Phys. 2009, 130, 094103/1-9


(139) Alkali Metal Complexes of Silyl-Substituted Ansa-(Tris)Allyl Ligands: Metal-, Co-Ligand and Substituent-Dependent Stereochemistry

         S. A. Sulway, R. Girshfeld, S. A. Solomon, C. A. Muryn, J. Poater, M. Solà, F. M. Bickelhaupt, R. A. Layfield

         Eur. J. Inorg. Chem. 2009, 4157-4167


(138) Hypervalent Carbon Atom. "Freezing" the SN2 Transition State

         S. C. A. H. Pierrefixe, S. J. M. van Stralen, J. N. P. van Stralen, C. Fonseca Guerra, F. M. Bickelhaupt

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


(137) Bonding of Xenon Hydrides

         N. Pérez-Peralta, R. Juárez, E. Cerpa, F. M. Bickelhaupt, G. Merino

         J. Phys. Chem. A 2009, 113, 9700


(136) Structural Interpretation of J-coupling Constants in Guanosine and Deoxy-Guanosine: Modeling the Effects of Sugar Pucker, Backbone Conformation and Base Pairing

         Z. Vokacova, F. M. Bickelhaupt, J. Sponer, V. Sychrovsky

         J. Phys. Chem. A 2009, 113, 8379-8386


(135) A Ditopic Ion-Pair Receptor Based on Stacked Nucleobase Quartets

         T. van der Wijst, C. Fonseca Guerra, M. Swart, F. M. Bickelhaupt, B. Lippert

         Angew. Chem. 2009, 121, 3335-3337Angew. Chem. Int. Ed. 2009, 48, 3285-3287


(134) The Steric Nature of the Bite Angle

         W.-J. van Zeist, R. Visser, F. M. Bickelhaupt

         Chem. Eur. J. 2009, 15, 6112-6115


(133) Switching between OPTX and PBE exchange functionals

         M. Swart, M. Solà, F. M. Bickelhaupt

         J. Comput. Meth. Sci. Eng. 2009, 9, 69-77


(132) A Helicoid Ferrocene

         Z. Gomez-Sandoval, E. Pena, C. Fonseca Guerra, F. M. Bickelhaupt, M. A. Mendez-Rojas, G. Merino

         Inorg. Chem. 2009, 48, 2714-2716


(131) Dihydrogen Bonding: Donor–Acceptor Bonding (AH•••HX) versus H2 Molecule (A-H2-X)

         D. Hugas, S. Simon, M. Duran, C. Fonseca Guerra, F. M. Bickelhaupt

         Chem. Eur. J. 2009, 15, 5814-5822


(130) Bond Activation by Group-11 Transition-Metal Cations

         G. Th. de Jong, F. M. Bickelhaupt

         Can. J. Chem. 2009, 87, 806-817


(129) π-Electronic Communication through Mono- and Multinuclear Gold(I) Complexe

         M. Palusiak, C. Fonseca Guerra, F. M. Bickelhaupt

         Int. J. Quantum Chem. 2009, 109, 2507-2519


(128) Stepwise Walden Inversion in Nucleophilic Substitution at Phosphorus

         M. A. van Bochove, M. Swart, F. M. Bickelhaupt

         Phys. Chem. Chem. Phys. 2009, 11, 259-267


(127) Rare Tautomers of 1-Methyluracil and 1-Methylthymine: Tuning Relative Stabilities through Coordination to PtII Complexes

         T. van der Wijst, C. Fonseca Guerra, M. Swart, F. M. Bickelhaupt, B. Lippert

         Chem. Eur. J. 2009, 15, 209-218


(126) Bonding Capabilities of Imidazole-2-ylidene Ligands in Group-10 Transition-Metal Chemistry

         U. Radius, F. M. Bickelhaupt

         Coord. Chem. Rev. 2009, 253, 678-686


(125) Role of the Variable Inner Residues of the CXYC Motif on the Function of Thioredoxin Family Oxidoreductases

         A. T. P. Carvalho, P. A. Fernandes, M. Swart, J. N. P. van Stralen, F. M. Bickelhaupt, M. J. Ramos

          J. Comput. Chem. 2009, 30, 710-724

2008

(124) Tricarbonylchromium Complexes of [5]- and [6]Metacyclophane: An Experimental and Theoretical Study

         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

         Tetrahedron 2008, 64, 11641-11646


(123) Nucleophilicity and Leaving-Group Ability in Frontside and Backside SN2 Reactions

         A. P. Bento, F. M. Bickelhaupt

         J. Org. Chem. 2008, 73, 7290-7299


(122) Linkage Isomerism of Nitriles in Rhodium Half-Sandwich Metallacycles

         L. Orian, W.-J. van Zeist, F. M. Bickelhaupt

         Organometallics 2008, 27, 4028-4030


(121) Intercalation of Daunomycin into Stacked DNA Base Pairs. DFT Study of an Anticancer Drug

         G. Barone, C. Fonseca Guerra, N. Gambino, A. Silvestri, A. Lauria, A. M. Almerico, F. M. Bickelhaupt

         J. Biomol. Struct. Dyn. 2008, 26, 115-130


(120) Hydrogen Bonding of 3- and 5-Methyl-6-aminouracils with Natural DNA Bases

         G. Paragi, E. Szájli, F. Bogár, L. Kovács, C. Fonseca Guerra, F. M. Bickelhaupt

         New J. Chem. 2008, 32, 1981-1987


(119) Bonding of Imidazole-2-ylidene Ligands in Nickel Complexes

         U. Radius, F. M. Bickelhaupt

         Organometallics 2008, 27, 3410-3414


(118) Frontside versus Backside SN2 Substitution at Group-14 Atoms. Origin of Reaction Barriers and Reasons for their Absence

         A. P. Bento, F. M. Bickelhaupt

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


(117) Aromaticity and Bond Delocalization in Heterocyclic and Inorganic Benzene Analogs

         S. C. A. H. Pierrefixe, F. M. Bickelhaupt

         Aust. J. Chem. 2008, 61, 209-215


(116) Aromaticity and Antiaromaticity in 4-, 6-, 8- and 10-Membered Conjugated Hydrocarbon Rings

         S. C. A. H. Pierrefixe, F. M. Bickelhaupt

         J. Phys. Chem. A 2008, 112, 12816-12822


(115) Hypervalent versus Nonhypervalent Carbon in Noble-Gas Complexes

         S. C. A. H. Pierrefixe, J. Poater, C. Im, F. M. Bickelhaupt

         Chem. Eur. J. 2008, 14, 6901-6911


(114) E2 and SN2 Reactions of X– + CH3CH2X (X = F, Cl). An Ab Initio and DFT Benchmark Study

         A. P. Bento, M. Solà, F. M. Bickelhaupt

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


(113) Mechanism of Thioredoxin-Catalyzed Disulfide Reduction. Activation of the Buried Thiol and Role of the Variable Active-Site Residues

         A. T. P. Carvalho, M. Swart, J. N. P. van Stralen, P. A. Fernandes, M. J. Ramos, F. M. Bickelhaupt

         J. Phys. Chem. B 2008, 112, 2511-2523


(112) The Role of s–p Orbital Mixing in the Bonding of Second-Period Diatomic Molecules

         F. M. Bickelhaupt, J. K. Nagle, W. L. Klemm

         J. Phys. Chem. A 2008, 112, 2437-2446


(111) Nucleophilic Substitution at C, Si and P: How Solvation Affects the Shape of Reaction Profiles

         M. A. van Bochove, F. M. Bickelhaupt

         Eur. J. Org. Chem. 2008, 649-654 (Cover)


(110) Watson-Crick Base Pairs with Thiocarbonyl Groups: How Sulfur Changes the Hydrogen Bonds in DNA

         C. Fonseca Guerra, E. J. Baerends, F. M. Bickelhaupt

         Cent. Eur. J. Chem. 2008, 6, 15-21


(109) Reaction Coordinates and the Transition-Vector Approximation to the IRC

         W.-J. van Zeist, A. H. Koers, L. P. Wolters, F. M. Bickelhaupt

         J. Chem. Theory Comput. 2008, 4, 920-928


(108) Hypervalent Silicon versus Carbon: Ball-in-a-Box Model

         S. C. A. H. Pierrefixe, C. Fonseca Guerra, F. M. Bickelhaupt

         Chem. Eur. J. 2008, 14, 819-828 (Cover)


(107) Biphenyls, Bond Paths and Repulsions: Do the Ortho and Ortho' Substituents in Biphenyls Repel or Attract (Bind to) Each Other?

         J. Poater, J. J. Dannenberg, M. Solà, F. M. Bickelhaupt 

         Int. J. Chem. Model. 2008, 1, 63-78


(106) QUILD: QUantum-regions Interconnected by Local Descriptions

         M. Swart, F. M. Bickelhaupt

         J. Comput. Chem. 2008, 29, 724-734


(105) PyFrag – Streamlining Your Reaction Path Analysis

         W.-J. van Zeist, C. Fonseca Guerra, F. M. Bickelhaupt

         J. Comput. Chem. 2008, 29, 312-315


(104) DNA Replication. Polymerase-Induced Steric Fit in Concert with Watson-Crick Hydrogen Bonding

         C. Fonseca Guerra, F. M. Bickelhaupt

         In: Computational Proteomics; M. J. Ramos, Ed.; Transworld Research Network: Kerala, India, 2008, pp. 25-38

2007

(103) Hypervalence and the Delocalizing versus Localizing Propensities of H3–, Li3–, CH5– and SiH5

         S. C. A. H. Pierrefixe, F. M. Bickelhaupt

         Struct. Chem. 2007, 18, 813-819


(102) Nucleophilic Substitution at Phosphorus Centers (SN2@P)

         M. A. van Bochove, M. Swart, F. M. Bickelhaupt

         ChemPhysChem 2007, 8, 2452-2463 (Spotlight in Angew. Chem. Int. Ed. 2007, 46, 9138).


(101) π-π Stacking Tackled with Density Functional Theory

         MM. Swart, T. van der Wijst, C. Fonseca Guerra, F. M. Bickelhaupt

         J. Mol. Model. 2007, 13, 1245-1257


(100) Proton Affinities in Water of Maingroup-Element Hydrides. Effects of Hydration and Methyl Substitution

         M. Swart, E. Rösler, F. M. Bickelhaupt

         Eur. J. Inorg. Chem. 2007, 3646-3654


(99)   Table Salt and other Alkalimetal Chloride Oligomers: Structure, Stability and Bonding

         F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra

         Inorg. Chem. 2007, 46, 5411-5418


(98)   Didehydrophenanthrenes: Structure, Singlet–Triplet Splitting, and Aromaticity J. Poater, F. M. Bickelhaupt, M. Solà

         J. Phys. Chem. A 2007, 111, 5063-5070


(97)   Cyclotrimerization Reactions Catalyzed by Rh(I) Half-Sandwich Complexes: a Mechanistic Density Functional Study

         L. Orian, J. N. P. van Stralen, F. M. Bickelhaupt

         Organometallics 2007, 26, 3816


(96)   Transition-State Energy and Position along the Reaction Coordinate in an Extended Activation Strain Model

         G. Th. de Jong, F. M. Bickelhaupt

         ChemPhysChem 2007, 8, 1170-1181


(95)   Nucleophilic Substitution at Silicon (SN2@Si) via a Central Reaction Barrier

         A. P. Bento, F. M. Bickelhaupt

         J. Org. Chem. 2007, 72, 2201-2207


(94)   Aromaticity. Molecular Orbital Picture of an Intuitive Concept

         S. C. A. H. Pierrefixe, F. M. Bickelhaupt

         Chem. Eur. J. 2007, 13, 6321-6328 (Cover)


(93)   Catalytic Carbon–Halogen Bond Activation. Trends in Reactivity, Selectivity and Solvat ion

         G. Th. de Jong, F. M. Bickelhaupt

         J. Chem. Theory Comput. 2007, 3, 514-529


(92)   Conformational Behavior of Basic Monomeric Building Units of Glycosaminoglycans. Isolated Systems and Solvent Effects

         M. Remko, M. Swart, F. M. Bickelhaupt

         J. Phys. Chem. B 2007, 111, 2313-2321


(91)   Polycyclic Benzenoids. Why Kinked is More Stable than Straight

         J. Poater, R. Visser, M. Solà, F. M. Bickelhaupt

         J. Org. Chem. 2007, 72, 1134-1142


(90)   Covalent versus Ionic Bonding in Alkalimetal Fluoride Oligomers

         F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra

         J. Comput. Chem. 2007, 28, 238-250


(89)   Highly Polar Bonds and the Meaning of Covalency and Ionicity - Structure and Bonding of Alkalimetal Hydride Oligomers

         F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra

         Faraday Discuss. 2007, 135, 451-468


(88)   Energy Landscapes of Nucleophilic Substitution (SN2) Reactions: A Comparison of Density Functional Theory and Coupled Cluster Methods

         M. Swart, M. Solà, F. M. Bickelhaupt

         J. Comput. Chem. 2007, 28, 1551-1560

2006

(87)   Outer Valence Orbital Response to Proton Transfer in Prototropic Tautomeric Processes of Adenine

         S. Saha, F. Wang, C. Fonseca Guerra, F. M. Bickelhaupt

         J. Comput. Meth. Sci. Eng. 2006, 6, 251-267


(86)   Orbital Overlap and Chemical Bonding

         A. Krapp, F. M. Bickelhaupt, G. Frenking

         Chem. Eur. J. 2006, 12, 9196-9216


(85)   Performance of Various Density Functionals for the Hydrogen Bonds in DNA Base Pairs

         T. van der Wijst, C. Fonseca Guerra, M. Swart, F. M. Bickelhaupt

         Chem. Phys. Lett. 2006, 426, 415-421


(84)   Nanoswitches Based on DNA Base Pairs. Why Adenine–Thymine is Less Suitable than Guanine–Cytosine

         C. Fonseca Guerra, T. van der Wijst, F. M. Bickelhaupt

         ChemPhysChem 2006, 7, 1971-1979


(83)   Oxidative Addition versus Dehydrogenation of Methane, Silane and Heavier AH4 Congeners Reacting with Palladium

         J. N. P. van Stralen, F. M. Bickelhaupt

         Organometallics 2006, 25, 4260-4268


(82)   Nucleophilic Substitution at Phosphorus (SN2@P): Disappearance and Reappearance of Reaction Barriers

         M. A. van Bochove, M. Swart, F. M. Bickelhaupt

         J. Am. Chem. Soc. 2006, 128, 10738-10744


(81)   Oxidative Addition of Hydrogen Halides and Dihalogens to Pd. Trends in Reactivity and Relativistic Effects

         G. Th. de Jong, A. Kovács, F. M. Bickelhaupt

         J. Phys. Chem. A 2006, 110, 7943-7951


(80)   The Bonding in Methylalkalimetal Oligomers (CH3M)n (M = Li - K; n = 1, 4). Agreement and divergences between AIM and ELF Analyses

         E. Matito, J. Poater, F. M. Bickelhaupt, M. Solà

         J. Phys. Chem. B 2006, 110, 7189-7198


(79)   Proton Affinities of Main-Group Element Hydrides and Noble Gases: Trends Across the Periodic Table, Structural Effects and DFT Validation

         M. Swart, E. Rösler, F. M. Bickelhaupt

         J. Comput. Chem. 2006, 27, 1486-1493


(78)   Oxidative Addition to Main Group versus Transition Metals. Insights from the Activation Strain Model

         G. Th. de Jong, R. Visser, F. M. Bickelhaupt

         J. Organomet. Chem. 2006, 691, 4341-4349


(77)   Adenine Tautomers: Relative Stabilities, Ionization Energies, and Mismatch with Cytosine

         C. Fonseca Guerra, F. M. Bickelhaupt, S. Saha, F. Wang 

         J. Phys. Chem. A 2006, 110, 4012-4020


(76)   Covalence in Highly Polar Bonds. Structure and Bonding of Methyl Alkalimetal Oligomers (CH3M)n (M = Li - Rb; n = 1, 4)

         F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra

         J. Chem. Theory Comput. 2006, 2, 965-980


(75)   Oxidative Addition of the Chloromethane C–Cl Bond to Pd. An Ab Initio Benchmark and DFT Validation Study

         G. Th. de Jong, F. M. Bickelhaupt

         J. Chem. Theory Comput. 2006, 2, 322-335


(74)   Proton Affinities of Anionic Bases: Trends Across the Periodic Table, Structural Effects and DFT Validation

         M. Swart, F. M. Bickelhaupt

         J. Chem. Theory Comput. 2006, 2, 281-287


(73)   Supramolecular Switches Based on the GC Watson-Crick Pair. Effect of Neutral and Ionic Substituents

         C. Fonseca Guerra, T. van der Wijst, F. M. Bickelhaupt

         Chem. Eur. J. 2006, 12, 3032-3042


(72)   A Model of the Chemical Bond Must be Rooted in Quantum Mechanics, Provide Insight, and Possess Predictive Power

         J. Poater, M. Solà, F. M. Bickelhaupt

         Chem. Eur. J. 2006, 12, 2902-2905


(71)   Hydrogen–Hydrogen Bonding in Planar Biphenyl, Predicted by Atoms-In-Molecules Theory, Does Not Exist

         J. Poater, M. Solà, F. M. Bickelhaupt

         Chem. Eur. J. 2006, 12, 2889-2895


(70)   Optimization of Strong and Weak Coordinates

         M. Swart, F. M. Bickelhaupt

         Int. J. Quantum Chem. 2006, 106, 2536-2544


(69)   Substituent Effects on Hydrogen Bonds in DNA - A Kohn-Sham DFT Approach

         C. Fonseca Guerra, F. M. Bickelhaupt

         In: Computational studies of RNA and DNA; J. Sponer, F. Lankas, Eds.; Springer: Berlin, 2006, 2, 463-484


(68)   Theoretical Study of Structure, pKa, Lipophilicity, Solubility, Absorption and Polar Surface Area of some Centrally Acting Antihypertensives

         M. Remko, M. Swart, F. M. Bickelhaupt

         Bioorg. Med. Chem. 2006, 14, 1715-1728


(67)   Structure and Bonding of Methyl Alkali Metal Molecules

         F. M. Bickelhaupt, M. Solà, C. Fonseca Guerra

         J. Mol. Model. 2006, 11, 563-568


(66)   Orbital Interactions and Charge Redistribution in Weak Hydrogen Bonds: the Watson-Crick GC mimic involving C–H Proton Donor and F Proton Acceptor Groups

         C. Fonseca Guerra, E. J. Baerends, F. M. Bickelhaupt

         Int. J. Quantum Chem. 2006, 106, 2428-2443


(65)   Watson-Crick Hydrogen Bonds: Nature and Role in DNA Replication

         C. Fonseca Guerra, F. M. Bickelhaupt

         In: Modern Methods for Theoretical Physical Chemistry of Biopolymers; E. B. Starikov, J. P. Lewis, S. Tanaka, Eds.; Elsevier: Amsterdam, 2006, 79-97


(64)   α-Stabilization of Carbanions: Fluorine Stabilizes more Effectively than the Heavier Halogens

         F. M. Bickelhaupt, H. L. Hermann, G. Boche

         Angew. Chem. 2006, 118, 838-841Angew. Chem. Int. Ed. 2006, 45, 823-826

2005

(63)   Oxidative Addition of the Fluoromethane C–F Bond to Pd. An Ab Initio Benchmark and DFT Validation Study

         G. Th. de Jong, F. M. Bickelhaupt

         J. Phys. Chem. A 2005, 109, 9685-9699


(62)   High-Resolution Infrared Spectroscopy of the Charge-Transfer Complex [Ar-N2]+•: A Combined Experimental/Theoretical Study

         H. Verbraak, J. N. P. van Stralen, J. Bouwman, J. de Klerk, D. Verdes, H. Linnartz, F. M. Bickelhaupt

         J. Chem. Phys. 2005, 123, 144305


(61)   Absolute Rates of Hole Transfer in DNA

         K. Senthilkumar, F. C. Grozema, C. Fonseca Guerra, F. M. Bickelhaupt, F. D. Lewis, Y. A. Berlin, M. A. Ratner, L. D. A. Siebbeles

         J. Am. Chem. Soc. 2005, 127, 14894-14903


(60)   Ab Initio and DFT Benchmark Study for Nucleophilic Substitution at Carbon (SN2@C) and Silicon (SN2@Si

         A. P. Bento, M. Solà, F. M. Bickelhaupt

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


(59)   Multicomponent Synthesis of 2-Imidazolines

         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

         J. Org. Chem. 2005, 70, 3542-3553


(58)   Oxidative Addition of the Ethane C–C Bond to Pd. An Ab Initio Benchmark and DFT Validation Study

         G. Th. de Jong, D. P. Geerke, A. Diefenbach, M. Solà, F. M. Bickelhaupt

         J. Comput. Chem. 2005, 26, 1006-1020


(57)   Activation of C–H, C–C and C–I Bonds by Pd and cis-Pd(CO)2I2. Catalyst–Substrate Adaptation

         A. Diefenbach, F. M. Bickelhaupt

         J. Organomet. Chem. 2005, 690, 2191-2199


(56)   DFT Benchmark Study for the Oxidative Addition of CH4 to Pd. Performance of various functionals

         G. Th. de Jong, D. P. Geerke, A. Diefenbach, F. M. Bickelhaupt

         Chem. Phys. 2005, 313, 261-270


(55)   Activation of H–H, C–H, C–C and C–Cl Bonds by Pd and PdCl–. Understanding Anion Assistance in C–X Bond Activation

         A. Diefenbach, G. Th. de Jong, F. M. Bickelhaupt

         J. Chem. Theory Comput. 2005, 1, 286-298


(54)   Fragment-Oriented Design of Catalysts based on the Activation Strain Model

         A. Diefenbach, G. Th. de Jong, F. M. Bickelhaupt

         Molec. Phys. 2005, 103, 995-998


(53)   Theoretical Study of Substituent Effects on Hydrogen Bonding in Watson-Crick Base Pairs

         C. Fonseca Guerra, T. van der Wijst, F. M. Bickelhaupt

         Structural Chemistry 2005, 16, 211-221

2004

(52)   Hydrogen Bonds of RNA are Stronger than Those of DNA, But NMR Monitors Only Presence of Methyl Substituent in Uracil/Thymine

         M. Swart, C. Fonseca Guerra, F. M. Bickelhaupt

         J. Am. Chem. Soc. 2004, 126, 16718-16719


(51)   Ab Initio Benchmark Study for Oxidative Addition of CH4 to Pd. Importance of Basis-Set Flexibility and Polarization

         G. Th. de Jong, M. Solà, L. Visscher, F. M. Bickelhaupt

         J. Chem. Phys. 2004, 121, 9982-9992


(50)   Activation of H–H, C–H, C–C and C–Cl Bonds by Pd(0). Insight from the Activation Strain Model

         A. Diefenbach, F. M. Bickelhaupt

         J. Phys. Chem. A 2004, 108, 8460-8466


(49)   Hydrogen Bonding in Mimics of Watson-Crick Base Pairs involving C–H Proton-Donor and F Proton-Acceptor Groups. A Theoretical Study

         C. Fonseca Guerra, F. M. Bickelhaupt, E. J. Baerends

         ChemPhysChem 2004, 5, 481-487


(48)   Voronoi Deformation Density (VDD) charges. Assessment of the Mulliken, Bader, Hirshfeld, Weinhold and VDD methods for Charge Analysis

         C. Fonseca Guerra, J.-W. Handgraaf, E. J. Baerends, F. M. Bickelhaupt

         J. Comput. Chem. 2004, 25, 189-210

2003

(47)   Mapping the Sites for Selective Oxidation of Guanines in DNA

         K. Senthilkumar, F. C. Grozema, C. Fonseca Guerra, F. M. Bickelhaupt, L. D. A. Siebbeles

         J. Am. Chem. Soc. 2003, 125, 13658-13659


(46)     Charge transport in columnar stacked triphenylenes: effects of conformational fluctuations on charge transfer integrals and site-energies

            K. Senthilkumar, F. C. Grozema, F. M. Bickelhaupt, L. D. A. Siebbeles

            J. Chem. Phys. 2003, 119, 9809-9817


(45)   Orbital Interactions and Charge Redistribution in Weak Hydrogen Bonds: the Watson-Crick AT Mimic Adenine–2,4-Difluorotoluene

         C. Fonseca Guerra, F. M. Bickelhaupt

         J. Chem. Phys. 2003, 119, 4262-4273


(44)   The Case for Steric Repulsion Causing the Staggered Conformation of Ethane

         F. M. Bickelhaupt, E. J. Baerends

         Angew. Chem. 2003, 115, 4315-4320Angew. Chem. Int. Ed. 2003, 42, 4183-4188

2002

(43)   Orbital Interactions in Hydrogen Bonds Important for Cohesion in Molecular Crystals and Mismatched Pairs of DNA Bases

         C. Fonseca Guerra, F. M. Bickelhaupt, E. J. Baerends

         Cryst. Growth Des. 2002, 2, 239-245


(42)   A Least Squares Multicenter Approach to Continuum wave Functions

         V. P. Osinga, B. C. Oostenbrink, E. van Lenthe, C. Fonseca Guerra, E. J. Baerends

         Chem. Phys. 2002, 284, 565


(41)   Orbital Interactions in Strong and Weak Hydrogen Bonds Essential for DNA Replication

         C. Fonseca Guerra, F. M. Bickelhaupt

         Angew. Chem. Int. Ed. 2002, 41, 2092-2095


(40)   The Short N-F Bond in N2F+ and How Pauli Repulsion Influences Bond Lengths. Theoretical Study of N2X+, NF3X+ and NH3X+ (X = F, H)

         F. M. Bickelhaupt, R. L. DeKock, E. J. Baerends

         J. Am. Chem. Soc. 2002, 124, 1500-1505


(39)   Tackling DNA with Density Functional Theory: Development and Application of Parallel and Order-N DFT Methods

         C. Fonseca Guerra, F. M. Bickelhaupt, J. G. Snijders, E. J. Baerends 

         In: Comput. Chem.: Rev. Curr. Trends; Leszczynski, J., Ed.; World Scientific: New Jersey, 2002, Vol. 7, pp. 17-61

2001

(38)   Base-Induced 1,4-Elimination: Insights from Theory and Mass Spectrometry

         F. M. Bickelhaupt

         Mass Spectrom. Rev. 2001, 20, 347-361


(37)   Oxidative Addition of Pd to C-H, C-C and C-Cl Bonds. Importance of Relativistic Effects in DFT Calculations

         A. Diefenbach, F. M. Bickelhaupt

         J. Chem. Phys. 2001, 115, 4030-4040


(36)   Chemistry with ADF

         G. te Velde, F. M. Bickelhaupt, E. J. Baerends, C. Fonseca Guerra, S. J. A. van Gisbergen, J. G. Snijders, T. Ziegler

         J. Comput. Chem. 2001, 22, 931-967

2000

(35)   (Ph4P)S6 - eine Verbindung mit dem cyclischen Radikalanion S

         B. Neumüller, F. Schmock, R. Krimse, A. Voigt, A. Diefenbach, F. M. Bickelhaupt, K. Dehnicke

         Angew. Chem. 2000, 112, 4753-4755Angew. Chem. Int. Ed. 2000, 39, 4580-4582


(34)   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)

         K. T. Giju, F. M. Bickelhaupt, G. Frenking

         Inorg. Chem. 2000, 39, 4776-4785


(33)   Towards excitation energies and (hyper)polarizability calculations of large molecules. Application of parallelization and linear scaling techniques to time-dependent density functional response theory

         S. J. A. van Gisbergen, C. Fonseca Guerra, E. J. Baerends

         J. Comput. Chem. 2000, 21, 1511-1523


(32)   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+)

         A. Diefenbach, F. M. Bickelhaupt, G. Frenking

         J. Am. Chem. Soc. 2000, 122, 6449-6458


(31)   Kohn-Sham Density Functional Theory: Predicting and Understanding Chemistry

         F. M. Bickelhaupt, E. J. Baerends

         In: Reviews in Computational Chemistry; K. B. Lipkowitz and D. B. Boyd, Eds.; Wiley-VCH: New York, 2000, Vol. 15, pp. 1-86


(30)   Hydrogen Bonding in DNA Base Pairs: Reconciliation of Theory and Experiment

         C. Fonseca Guerra, F. M. Bickelhaupt, J. G. Snijders, E. J. Baerends

         J. Am. Chem. Soc.  2000, 122, 4117-4128

1999

(29)   The Nature of the Hydrogen Bond in DNA Base Pairs: the Role of Charge Transfer and Resonance Assistance

         C. Fonseca Guerra, F. M. Bickelhaupt, J. G. Snijders, E. J. Baerends

         Chem. Eur. J. 1999, 5, 3581-3594


(28)   Charge Transfer and Environment Effects Responsible for Characteristics of DNA Base Pairing

         C. Fonseca Guerra, F. M. Bickelhaupt

         Angew. Chem. 1999, 111, 3120-3122Angew. Chem. Int. Ed. 1999, 38, 2942-2945


(27)   Koordinationseigenschaften der isolobalen Phosphaniminato- und Cyclopentadienyl-Liganden in TiCl3(NPH3), TiCl3Cp, ReO3(NPH3) und ReO3Cp

         A. Diefenbach, F. M. Bickelhaupt

         Z. Anorg. Allg. Chem. 1999, 625, 892-900


(26)   Understanding Reactivity with Kohn-Sham MO Theory. The E2-SN2 Mechanistic Spectrum and other Concepts

         F. M. Bickelhaupt

         J. Comput. Chem. 1999, 20, 114-128


(25)   1,4-Diphosphabutadiyne: A Realistic Target for Synthesis? A Theoretical Study on C2P2, C2N2, Cr(CO)5PCCP, and (CO)5Cr(PCCP)Cr(CO)5

         F. M. Bickelhaupt, F. Bickelhaupt

         Chem. Eur. J. 1999, 5, 162-174

1998

(24)   Sulfur-Sulfur  Three-Electron Bond Dissociation Enthalpies of Dialkylsulfide Dimer Radical Cations

         S. P. de Visser, F. M. Bickelhaupt, L. J. de Koning, N. M. M. Nibbering

         Int. J. Mass Spectrom. Ion Processes 1998, 179/180, 43-54


(23)   Nature of the Three-Electron Bond in H2S∴SH2

         F. M. Bickelhaupt, A. Diefenbach, S. P. de Visser, L. J. de Koning, N. M. M. Nibbering

         J. Phys. Chem. A 1998, 102, 9549-9553


(22)   Kristallstruktur und Bindungsverhältnisse von [W(O-t-Bu)4(THF)]

         F. M. Bickelhaupt, B. Neumüller, M. Plate, K. Dehnicke

         Z. Anorg. Allg. Chem. 1998, 624, 1455-1459


(21)   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

         A. W. Ehlers, E. J. Baerends, F. M. Bickelhaupt, U. Radius

         Chem. Eur. J. 1998, 4, 210-221


(20)   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)

         U. Radius, F. M. Bickelhaupt, A. W. Ehlers, N. Goldberg, R. Hoffmann

         Inorg. Chem. 1998, 37, 1080-1090


(19)   Might BF and BNR2 be alternatives to CO? A theoretical quest for new ligands in organometallic chemistry

         F. M. Bickelhaupt, U. Radius, A. W. Ehlers, R. Hoffmann, E. J. Baerends

         New J. Chem. 1998, 1-3

1997

(18)   Extension of a precictive substrate model for human cytochrome P4502D6

         M. J. de Groot, G.J. Bijloo, F. A. A. Van Acker, C. Fonseca Guerra, J. G. Snijders, N. P. Vermeulen

         Xenobiotica 1997, 27 , 357-368


(17)   Forbidden" Four-Center Reactions: Molecular Orbital Considerations for N2 + N2 and N2 + N2

         F. M. Bickelhaupt, R. Hoffmann, R. D. Levine

         J. Phys. Chem. A 1997, 101, 8255-8263

1996

(16)   The Carbon-Lithium Electron Pair Bond in (CH3Li)n (n = 1, 2, 4)

         F. M. Bickelhaupt, N. J. R. van Eikema Hommes, C. Fonseca Guerra, E. J. Baerends

         Organometallics 1996, 15, 2923-2931


(15)   The Effect of Microsolvation on E2 and SN2 Reactions. Theoretical Study of the Model System F– C2H5F + nHF

         F. M. Bickelhaupt, E. J. Baerends, N. M. M. Nibbering

         Chem. Eur. J. 1996, 2, 196-207


(14)   CH3• is Planar Due to H-H Steric Repulsion. Theoretical Study of MH3• and MH3Cl (M = C, Si, Ge, Sn)

         F. M. Bickelhaupt, T. Ziegler, P. v. R. Schleyer

         Organometallics 1996, 15, 1477-1487

1995

(13)   Parallelisation of the Amsterdam Density Functional Program

         C. Fonseca Guerra, O. Visser, J. G. Snijders, G. te Velde, E. J. Baerends

         Methods and Techniques for Computational Chemistry 1995, E. Clementi and C. Corongiu, Eds, p. 303-395


(12)     Gas-Phase Base-Induced 1,4-Eliminations: Occurrence of Single-, Double- and Triple-Well E1cb Mechanisms

            F. M. Bickelhaupt, G. J. H. Buisman, L. J. de Koning, N. M. M. Nibbering, E. J. Baerends

            J. Am. Chem. Soc. 1995, 117, 9889-9899.


(11)   Structure and Stability of the Li2CN Molecule. An Experimental and ab Initio Study

         H. Kudo, M. Hashimoto, K. Yokoyama, C. H. Wu, A. E. Dorigo, F. M. Bickelhaupt, P. v. R. Schleyer

         J. Phys. Chem. 1995, 99, 6477-6482


(10)   Oxidative Insertion as Frontside SN2 Substitution: Theoretical Investigation of the Model Reaction System Pd + CH3Cl

         F. M. Bickelhaupt, T. Ziegler, P. v. R. Schleyer

         Organometallics 1995, 14, 2288-2296


(9)     Theoretical Investigation on the Relative Stability of XSSX and X2SS Isomers (X = F, Cl, CH3)

         F. M. Bickelhaupt, M. Solà, P. v. R. Schleyer

         J. Comput. Chem. 1995, 16, 465-477

1993

(8)     Theoretical Investigation on Base-Induced 1,2-Eliminations in the Model System F– + CH3CH2F. The Role of the Base as Catalyst

         F.M. Bickelhaupt, E. J. Baerends, N. M. M. Nibbering, T. Ziegler 

         J. Am. Chem. Soc. 1993, 115, 9160-9173


(7)     Base-Induced Imine-Forming 1,2-Elimination Reactions in the Gas Phase

         F. M. Bickelhaupt, L. J. de Koning, N. M. M. Nibbering

         J. Org. Chem. 1993, 58, 2436-2441


(6)     Anionic Ether Cleavage Reactions of THF in the Gas Phase

         F. M. Bickelhaupt, L. J. de Koning, N. M. M. Nibbering

         Tetrahedron 1993, 49, 2077-2092

1992

(5)     Central Bond in the Three CN• Dimers NC–CN, CN–CN and CN–NC: Electron Pair Bonding and Pauli Repulsion Effects

         F. M. Bickelhaupt, N. M. M. Nibbering, E. M. van Wezenbeek, E. J. Baerends

         J. Phys. Chem. 1992, 96, 4864-4873


(4)     Multistep Processes in Gas-Phase Reactions of Halomethyl Anions XCH2– (X = Cl, Br) with CH3X and NH3

         F. M. Bickelhaupt, L. J. de Koning, N. M. M. Nibbering, E. J. Baerends 

         J. Phys. Org. Chem. 1992, 5, 179-190

1991

(3)     Isolated Excited Electronic States in the Unimolecular Gas-Phase Ion Dissociation Processes of the Radical Cations of Isocyanogen and Cyanogen

         F. M. Bickelhaupt, R. H. Fokkens, L. J. de Koning, N. M. M. Nibbering, E. J. Baerends, S. J. Goede, F. Bickelhaupt 

         Int. J. Mass Spectrom. Ion Processes 1991, 103, 157-168.

1990

(2)     Unusual Reactivity of Small Cyclophanes: Nucleophilic Attack on 11-Chloro- and 8,11-Dichloro[5]metacyclophane

         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 

         J. Am. Chem. Soc. 1990, 112, 6638-6646.


(1)     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

         F. M. Bickelhaupt, E. J. Baerends, W. Ravenek 

         Inorg. Chem. 1990, 29, 350-354.