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F. Matthias Bickelhaupt - Publications

Affiliations: 
1999- Chemistry Vrije Universiteit Amsterdam, Amsterdam, Netherlands 
 2012- IMM Radboud University Nijmegen, Nijmegen, Gelderland, Netherlands 
Area:
Theoretical Chemistry
Website:
http://www.few.vu.nl/~bickel/
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358 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2024 Rodrigues Silva D, Blokker E, van der Schuur JM, Hamlin TA, Bickelhaupt FM. Nature and strength of group-14 A-A' bonds. Chemical Science. 15: 1648-1656. PMID 38303946 DOI: 10.1039/d3sc06215e  0.783
2024 de Azevedo Santos L, van der Voort S, Burema SR, Fonseca Guerra C, Bickelhaupt FM. Blueshift in Trifurcated Hydrogen Bonds: A Tradeoff between Tetrel Bonding and Steric Repulsion. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 25: e202300918. PMID 38169096 DOI: 10.1002/cphc.202300918  0.741
2023 Staronova L, Yamazaki K, Xu X, Shi H, Bickelhaupt FM, Hamlin TA, Dixon DJ. Cobalt-Catalyzed Enantio- and Regioselective C(sp3)-H Alkenylation of Thioamides. Angewandte Chemie (International Ed. in English). e202316021. PMID 38143241 DOI: 10.1002/anie.202316021  0.794
2023 Nieuwland C, Verdijk R, Fonseca Guerra C, Bickelhaupt FM. More Electropositive is More Electronegative: Atom Size Determines C=X Group Electronegativity. Chemistry (Weinheim An Der Bergstrasse, Germany). e202304161. PMID 38117278 DOI: 10.1002/chem.202304161  0.727
2023 de Azevedo Santos L, Trujillo-González DE, Jiménez-Halla JOC, Bickelhaupt FM, Solà M. Stabilization of Diborynes versus Destabilization of Diborenes by Coordination of Lewis Bases. Unraveling the Dichotomy. Chemistry (Weinheim An Der Bergstrasse, Germany). e202303185. PMID 37870211 DOI: 10.1002/chem.202303185  0.498
2023 de Azevedo Santos L, van der Voort S, Burema SR, Fonseca Guerra C, Bickelhaupt FM. Blueshift in Trifurcated Hydrogen Bonds: A Tradeoff between Tetrel Bonding and Steric Repulsion. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. e202300480. PMID 37864778 DOI: 10.1002/cphc.202300480  0.756
2023 Fernández I, Bickelhaupt FM, Svatunek D. Unraveling the Bürgi-Dunitz Angle with Precision: The Power of a Two-Dimensional Energy Decomposition Analysis. Journal of Chemical Theory and Computation. 19: 7300-7306. PMID 37791978 DOI: 10.1021/acs.jctc.3c00907  0.681
2023 Nieuwland C, Vermeeren P, Bickelhaupt FM, Fonseca Guerra C. Understanding chemistry with the symmetry-decomposed Voronoi deformation density charge analysis. Journal of Computational Chemistry. PMID 37403918 DOI: 10.1002/jcc.27184  0.811
2023 Poater J, Vermeeren P, Hamlin TA, Bickelhaupt FM, Solà M. On the existence of collective interactions reinforcing the metal-ligand bond in organometallic compounds. Nature Communications. 14: 3872. PMID 37400461 DOI: 10.1038/s41467-023-39498-y  0.791
2023 Hansen T, Vermeeren P, Zijderveld KWJ, Bickelhaupt FM, Hamlin TA. SN2 versus E2 Competition of Cyclic Ethers. Chemistry (Weinheim An Der Bergstrasse, Germany). e202301308. PMID 37338310 DOI: 10.1002/chem.202301308  0.809
2022 de Azevedo Santos L, C Ramalho T, Hamlin TA, Bickelhaupt FM. Intermolecular Covalent Interactions: Nature and Directionality. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 36478415 DOI: 10.1002/chem.202203791  0.809
2022 Yu S, Tiekink EH, Vermeeren P, Bickelhaupt FM, Hamlin TA. How Bases Catalyze Diels-Alder Reactions. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 36330879 DOI: 10.1002/chem.202203121  0.816
2022 Hansen T, Vermeeren P, Bickelhaupt FM, Hamlin TA. Stability of alkyl carbocations. Chemical Communications (Cambridge, England). 58: 12050-12053. PMID 36254748 DOI: 10.1039/d2cc04034d  0.795
2022 Solà M, Bickelhaupt FM. Particle on a Ring Model for Teaching the Origin of the Aromatic Stabilization Energy and the Hückel and Baird Rules. Journal of Chemical Education. 99: 3497-3501. PMID 36246423 DOI: 10.1021/acs.jchemed.2c00523  0.416
2022 Martins FA, de Azevedo Santos L, Rodrigues Silva D, Fonseca Guerra C, Bickelhaupt FM, Freitas MP. Iodine Gauche Effect Induced by an Intramolecular Hydrogen Bond. The Journal of Organic Chemistry. PMID 35984736 DOI: 10.1021/acs.joc.2c01258  0.747
2022 Vermeeren P, Dalla Tiezza M, Wolf ME, Lahm ME, Allen WD, Schaefer HF, Hamlin TA, Bickelhaupt FM. Pericyclic reaction benchmarks: hierarchical computations targeting CCSDT(Q)/CBS and analysis of DFT performance. Physical Chemistry Chemical Physics : Pccp. 24: 18028-18042. PMID 35861164 DOI: 10.1039/d2cp02234f  0.811
2022 Blokker E, van Zeist WJ, Sun X, Poater J, van der Schuur JM, Hamlin TA, Bickelhaupt FM. Methyl Substitution Destabilizes Alkyl Radicals. Angewandte Chemie (International Ed. in English). PMID 35819818 DOI: 10.1002/anie.202207477  0.785
2022 Hansen T, Vermeeren P, de Jong L, Bickelhaupt FM, Hamlin TA. S2 versus S2' Competition. The Journal of Organic Chemistry. PMID 35748807 DOI: 10.1021/acs.joc.2c00527  0.799
2022 Bickelhaupt FM, Fonseca Guerra C, Mitoraj M, Sagan F, Michalak A, Pan S, Frenking G. Clarifying notes on the bonding analysis adopted by the energy decomposition analysis. Physical Chemistry Chemical Physics : Pccp. PMID 35730200 DOI: 10.1039/d2cp02153f  0.75
2022 Vermeeren P, Hamlin TA, Bickelhaupt FM. How Ionization Catalyzes Diels-Alder Reactions. Chemistry (Weinheim An Der Bergstrasse, Germany). e202201620. PMID 35723189 DOI: 10.1002/chem.202201620  0.806
2022 Vermeeren P, Hamlin TA, Bickelhaupt FM. How Ionization Catalyzes Diels-Alder Reactions. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 35442551 DOI: 10.1002/chem.202200987  0.825
2022 Hansen T, Sun X, Tiezza MD, van Zeist WJ, van Stralen JNP, Geerke DP, Wolters LP, Poater J, Hamlin TA, Bickelhaupt FM. C-X Bond Activation by Palladium:  Steric Shielding versus Steric Attraction. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 35420229 DOI: 10.1002/chem.202201093  0.788
2022 Ten Brinck S, Nieuwland C, van der Werf A, Veenboer RMP, Linnartz H, Bickelhaupt FM, Fonseca Guerra C. Polycyclic Aromatic Hydrocarbons (PAHs) in Interstellar Ices: A Computational Study into How the Ice Matrix Influences the Ionic State of PAH Photoproducts. Acs Earth & Space Chemistry. 6: 766-774. PMID 35330632 DOI: 10.1021/acsearthspacechem.1c00433  0.726
2022 Svatunek D, Houszka N, Hamlin TA, Bickelhaupt FM, Mikula H. Corrigendum: Chemoselectivity of Tertiary Azides in Strain-Promoted Alkyne-Azide Cycloadditions. Chemistry (Weinheim An Der Bergstrasse, Germany). 28: e202200414. PMID 35285565 DOI: 10.1002/chem.202200414  0.776
2022 Sun X, Hansen T, Poater J, Hamlin TA, Bickelhaupt FM. Rational design of iron catalysts for C-X bond activation. Journal of Computational Chemistry. PMID 35137432 DOI: 10.1002/jcc.26818  0.818
2022 Nieuwland C, Hamlin TA, Fonseca Guerra C, Barone G, Bickelhaupt FM. B-DNA Structure and Stability: The Role of Nucleotide Composition and Order. Chemistryopen. 11: e202200013. PMID 35103418 DOI: 10.1002/open.202200013  0.798
2022 Nieuwland C, Hamlin TA, Fonseca Guerra C, Barone G, Bickelhaupt FM. B-DNA Structure and Stability: The Role of Nucleotide Composition and Order. Chemistryopen. 11: e202100231. PMID 35083880 DOI: 10.1002/open.202100231  0.797
2021 Hansen T, Sun X, Dalla Tiezza M, van Zeist WJ, Poater J, Hamlin TA, Bickelhaupt FM. C(spn)-X (n = 1-3) Bond Activation by Palladium. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34958486 DOI: 10.1002/chem.202103953  0.807
2021 Hansen T, Roozee JC, Bickelhaupt FM, Hamlin TA. How Solvation Influences the S2 versus E2 Competition. The Journal of Organic Chemistry. PMID 34932346 DOI: 10.1021/acs.joc.1c02354  0.797
2021 Blokker E, Sun X, Poater J, van der Schuur JM, Hamlin TA, Bickelhaupt FM. The Chemical Bond: When Atom Size Instead of Electronegativity Difference Determines Trend in Bond Strength. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 34609774 DOI: 10.1002/chem.202103544  0.81
2021 Tiezza MD, Hamlin TA, Bickelhaupt FM, Orian L. Radical Scavenging Potential of the Phenothiazine Scaffold A Computational Analysis. Chemmedchem. PMID 34536069 DOI: 10.1002/cmdc.202100546  0.796
2021 Rodrigues Silva D, de Azevedo Santos L, Hamlin TA, Bickelhaupt FM, P Freitas M, Fonseca Guerra C. Dipolar repulsion in α-halocarbonyl compounds revisited. Physical Chemistry Chemical Physics : Pccp. PMID 34528039 DOI: 10.1039/d1cp02502c  0.815
2021 Vermeeren P, Hamlin TA, Bickelhaupt FM. Origin of asynchronicity in Diels-Alder reactions. Physical Chemistry Chemical Physics : Pccp. PMID 34499069 DOI: 10.1039/d1cp02456f  0.821
2021 Yu S, Bickelhaupt FM, Hamlin TA. Switch From Pauli-Lowering to LUMO-Lowering Catalysis in Brønsted Acid-Catalyzed Aza-Diels-Alder Reactions. Chemistryopen. 10: 784-789. PMID 34351072 DOI: 10.1002/open.202100172  0.825
2021 Vermeeren P, Doppert MT, Bickelhaupt FM, Hamlin TA. How metallylenes activate small molecules. Chemical Science. 12: 4526-4535. PMID 34163718 DOI: 10.1039/d0sc05987k  0.813
2021 de Azevedo Santos L, Hamlin TA, Ramalho TC, Bickelhaupt FM. The pnictogen bond: a quantitative molecular orbital picture. Physical Chemistry Chemical Physics : Pccp. 23: 13842-13852. PMID 34155488 DOI: 10.1039/d1cp01571k  0.814
2021 Hamlin TA, Hansen T, Vermeeren P, Bickelhaupt FM. Origin of the α-Effect in SN2 Reactions. Angewandte Chemie (International Ed. in English). PMID 34087047 DOI: 10.1002/anie.202106053  0.792
2021 Vermeeren P, Hamlin TA, Bickelhaupt FM. Chemical reactivity from an activation strain perspective. Chemical Communications (Cambridge, England). PMID 34075969 DOI: 10.1039/d1cc02042k  0.815
2021 Hamlin TA, Vermeeren P, Dalla Tiezza M, van Dongen M, Fernández I, Bickelhaupt FM. Lewis Acid-Catalyzed Diels-Alder Reactions: Reactivity Trends Across the Periodic Table. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33780068 DOI: 10.1002/chem.202100522  0.827
2021 Hamlin TA, Bickelhaupt FM, Fernández I. The Pauli Repulsion-Lowering Concept in Catalysis. Accounts of Chemical Research. PMID 33759502 DOI: 10.1021/acs.accounts.1c00016  0.815
2021 Rodrigues Silva D, de Azevedo Santos L, Hamlin TA, Fonseca Guerra C, Freitas MP, Bickelhaupt FM. The Gauche Effect in XCH2CH2X Revisited. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 33555663 DOI: 10.1002/cphc.202100090  0.802
2021 de Azevedo Santos L, Ramalho TC, Hamlin TA, Bickelhaupt FM. Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study. Journal of Computational Chemistry. PMID 33543482 DOI: 10.1002/jcc.26489  0.798
2021 Vermeeren P, van Zeist WJ, Hamlin TA, Fonseca Guerra C, Bickelhaupt FM. Not Carbon s-p Hybridization, but Coordination Number Determines C-H and C-C Bond Length. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33513281 DOI: 10.1002/chem.202004653  0.803
2020 Vermeeren P, Hamlin TA, Fernández I, Bickelhaupt FM. Origin of rate enhancement and asynchronicity in iminium catalyzed Diels-Alder reactions. Chemical Science. 11: 8105-8112. PMID 34094173 DOI: 10.1039/d0sc02901g  0.816
2020 Larrañaga O, Arrieta A, Fonseca Guerra C, Bickelhaupt FM, de Cozar A. Nature of Alkali- and Coinage-Metal Bonds versus Hydrogen Bonds. Chemistry, An Asian Journal. PMID 33372401 DOI: 10.1002/asia.202001201  0.752
2020 Yu S, Vermeeren P, Hamlin TA, Bickelhaupt FM. How Oriented External Electric Fields Modulate Reactivity. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33289179 DOI: 10.1002/chem.202004906  0.81
2020 Vermeeren P, Hamlin TA, Bickelhaupt FM, Fernández I. Bifunctional Hydrogen Bond Donor-Catalyzed Diels-Alder Reactions: Origin of Stereoselectivity and Rate Enhancement. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33169912 DOI: 10.1002/chem.202004496  0.836
2020 Vermeeren P, Hansen T, Grasser M, Silva DR, Hamlin TA, Bickelhaupt FM. S2 versus E2 Competition of F and PH Revisited. The Journal of Organic Chemistry. PMID 33079542 DOI: 10.1021/acs.joc.0c02112  0.785
2020 van der Lubbe SCC, Vermeeren P, Fonseca Guerra C, Bickelhaupt FM. The Nature of Nonclassical Carbonyl Ligands Explained by Kohn-Sham Molecular Orbital Theory. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 33045113 DOI: 10.1002/chem.202003768  0.806
2020 Vermeeren P, Hansen T, Jansen P, Swart M, Hamlin TA, Bickelhaupt FM. A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32866336 DOI: 10.1002/Chem.202003831  0.813
2020 Narsaria AK, Rauch F, Krebs J, Endres P, Friedrich A, Krummenacher I, Braunschweig H, Finze M, Nitsch J, Bickelhaupt FM, Marder TB. 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. Advanced Functional Materials. 30: 2002064. PMID 32774198 DOI: 10.1002/Adfm.202002064  0.792
2020 Faltracco M, Sukowski V, van Druenen M, Hamlin TA, Bickelhaupt FM, Ruijter E. Diastereoselective Synthesis of β-Lactams by Ligand-Controlled Stereodivergent Intramolecular Tsuji-Trost Allylation. The Journal of Organic Chemistry. PMID 32584576 DOI: 10.1021/Acs.Joc.0C00575  0.787
2020 Jian J, Poater J, Hammink R, Tinnemans P, McKenzie CJ, Bickelhaupt FM, Mecinović J. Through-Space Polar-π Interactions in 2,6-Diarylthiophenols. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 21: 1080. PMID 32496661 DOI: 10.1002/Cphc.202000414  0.305
2020 Jian J, Poater J, Hammink R, Tinnemans P, McKenzie C, Bickelhaupt FM, Mecinović J. Through-Space Polar-π Interactions in 2,6-Diarylthiophenols. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 32253802 DOI: 10.1002/Cphc.202000132  0.345
2020 Radius U, Nitsch J, Krahfuß MJ, Bickelhaupt FM, Marder TB. N-Heterocyclic Silylenes as Ligands in Transition Metal Carbonyl Chemistry: Nature of their Bonding and Supposed Innocence. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 32233000 DOI: 10.1002/Chem.202001062  0.592
2020 Narsaria AK, Ruijter JD, Hamlin TA, Ehlers AW, Guerra CF, Lammertsma K, Bickelhaupt FM. Performance of TDDFT Vertical Excitation Energies of Core-Substituted Naphthalene Diimides. Journal of Computational Chemistry. PMID 32142173 DOI: 10.1002/Jcc.26188  0.787
2020 Margiotta E, van der Lubbe SCC, de Azevedo Santos L, Paragi G, Moro S, Bickelhaupt FM, Fonseca Guerra C. Halogen Bonds in Ligand-Protein Systems: Molecular Orbital Theory for Drug Design. Journal of Chemical Information and Modeling. PMID 32003997 DOI: 10.1021/Acs.Jcim.9B00946  0.765
2020 Bettens T, Alonso M, De Proft F, Hamlin TA, Bickelhaupt FM. Ambident Nucleophilic Substitution: Understanding Non-HSAB Behavior through Activation Strain and Conceptual DFT Analyses. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31957943 DOI: 10.1002/Chem.202000272  0.813
2020 Vermeeren P, Hamlin TA, Fernández I, Bickelhaupt FM. How Lewis Acids Catalyze Diels-Alder Reactions. Angewandte Chemie (International Ed. in English). PMID 31944503 DOI: 10.1002/Anie.201914582  0.823
2020 Vermeeren P, van der Lubbe SCC, Fonseca Guerra C, Bickelhaupt FM, Hamlin TA. Understanding chemical reactivity using the activation strain model. Nature Protocols. PMID 31925400 DOI: 10.1038/S41596-019-0265-0  0.807
2020 Vermeeren P, Hamlin TA, Fernández I, Bickelhaupt FM. Origin of rate enhancement and asynchronicity in iminium catalyzed Diels–Alder reactions Chemical Science. 11: 8105-8112. DOI: 10.1039/D0Sc02901G  0.815
2020 Hansen T, Vermeeren P, Haim A, van Dorp MJH, Codée JDC, Bickelhaupt FM, Hamlin TA. Regioselectivity of Epoxide Ring-Openings via SN 2 Reactions Under Basic and Acidic Conditions European Journal of Organic Chemistry. 2020: 3822-3828. DOI: 10.1002/Ejoc.202000590  0.822
2019 Narsaria AK, Poater J, Fonseca Guerra C, Ehlers AW, Hamlin TA, Lammertsma K, Bickelhaupt FM. Distortion-Controlled Red-Shift of Organic Dye Molecules. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31815315 DOI: 10.1002/Chem.201905355  0.783
2019 Sergeieva T, Hamlin TA, Okovytyy S, Breit B, Bickelhaupt FM. Ligand-Mediated Regioselective Rhodium Catalyzed Benzotriazole-Allene Coupling: Mechanistic Exploration and Quantum Chemical Analysis. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31778591 DOI: 10.1002/Chem.201905359  0.807
2019 Savoo N, Laloo JZA, Rhyman L, Ramasami P, Bickelhaupt FM, Poater J. Activation Strain Analyses of Counterion and Solvent Effects on the Ion-Pair S 2 Reaction of and CH Cl. Journal of Computational Chemistry. PMID 31713259 DOI: 10.1002/Jcc.26104  0.38
2019 Lenczyk C, Roy DK, Oberdorf K, Nitsch J, Dewhurst RD, Radacki K, Halet JF, Marder TB, Bickelhaupt FM, Braunschweig H. Ruthenium-Templated Construction of an Arylated B4 Chain by Dihydroborane Dehydrocoupling. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31663648 DOI: 10.1002/Chem.201904772  0.334
2019 Lenczyk C, Roy DK, Nitsch J, Radacki K, Rauch F, Dewhurst RD, Bickelhaupt FM, Marder TB, Braunschweig H. Steric Effects Dictate the Formation of Terminal Arylborylene Complexes of Ruthenium from Dihydroboranes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31433081 DOI: 10.1002/Chem.201902890  0.366
2019 Solà M, De Proft F, Bickelhaupt FM. Special Collection: Computational Chemistry. Chemistryopen. 8: 814-816. PMID 31304073 DOI: 10.1002/Open.201900197  0.495
2019 Boughlala Z, Fonseca Guerra C, Bickelhaupt FM. Alkali Metal Cation Affinities of Neutral Maingroup-Element Hydrides across the Periodic Table. The Journal of Physical Chemistry. A. 123: 9137-9148. PMID 31294982 DOI: 10.1021/Acs.Jpca.9B03814  0.803
2019 Engwerda AHJ, Meekes H, Bickelhaupt FM, Rutjes FPJT, Vlieg E. Racemization and Deracemization through Intermolecular Redox Behaviour. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31173419 DOI: 10.1002/Chem.201902438  0.334
2019 Sun X, Soini TM, Poater J, Hamlin TA, Bickelhaupt FM. PyFrag 2019-Automating the exploration and analysis of reaction mechanisms. Journal of Computational Chemistry. PMID 31165500 DOI: 10.1002/Jcc.25871  0.811
2019 Narsaria AK, Hamlin TA, Lammertsma K, Bickelhaupt FM. Dual Activation of Aromatic Diels-Alder Reactions. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 31111976 DOI: 10.1002/Chem.201901617  0.818
2019 Ramler J, Poater J, Hirsch F, Ritschel B, Fischer I, Bickelhaupt FM, Lichtenberg C. Carbon monoxide insertion at a heavy p-block element: unprecedented formation of a cationic bismuth carbamoyl. Chemical Science. 10: 4169-4176. PMID 31057745 DOI: 10.1039/C9Sc00278B  0.392
2019 Hamlin TA, Fernández I, Bickelhaupt FM. How Dihalogens Catalyze Michael Addition Reactions. Angewandte Chemie (International Ed. in English). PMID 31033118 DOI: 10.1002/Anie.201903196  0.828
2019 Naksomboon K, Poater J, Bickelhaupt FM, Fernández-Ibáñez MÁ. para-Selective C-H Olefination of Aniline Derivatives via Pd/S,O-Ligand Catalysis. Journal of the American Chemical Society. PMID 30922056 DOI: 10.1021/Jacs.9B01908  0.308
2019 Sun X, J Rocha MV, Hamlin TA, Poater J, Bickelhaupt FM. Understanding the differences between iron and palladium in cross-coupling reactions. Physical Chemistry Chemical Physics : Pccp. PMID 30847454 DOI: 10.1039/C8Cp07671E  0.809
2019 Bosmans V, Poater J, Hammink R, Tinnemans P, Bickelhaupt FM, Mecinović J. Probing Through-Space Polar-π Interactions in 2,6-Diarylphenols. The Journal of Organic Chemistry. PMID 30794409 DOI: 10.1021/Acs.Joc.8B03147  0.322
2019 Hamlin TA, Levandowski BJ, Narsaria AK, Houk KN, Bickelhaupt FM. Structural Distortion of Cycloalkynes Influences Cycloaddition Rates Both By Strain and Interaction Energies. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 30779472 DOI: 10.1002/Chem.201900295  0.814
2019 Levandowski BJ, Hamlin TA, Eckvahl HJ, Bickelhaupt FM, Houk KN. Diels-Alder reactivities of cycloalkenediones with tetrazine. Journal of Molecular Modeling. 25: 33. PMID 30627945 DOI: 10.1007/S00894-018-3909-Z  0.814
2019 van Beek B, van Bochove MA, Hamlin TA, Bickelhaupt FM. Nucleophilic substitution at di- and triphosphates: leaving group ability of phosphate versus diphosphate Electronic Structure. 1: 024001. DOI: 10.1088/2516-1075/AB0AF3  0.755
2019 Boughlala Z, Guerra CF, Bickelhaupt FM. Cation affinities throughout the periodic table Advances in Inorganic Chemistry. 73: 123-158. DOI: 10.1016/Bs.Adioch.2018.10.004  0.794
2019 Narsaria AK, Hamlin TA, Lammertsma K, Bickelhaupt FM. Cover Feature: Dual Activation of Aromatic Diels–Alder Reactions (Chem. Eur. J. 42/2019) Chemistry – a European Journal. 25: 9782-9782. DOI: 10.1002/Chem.201902538  0.796
2019 Hamlin TA, Levandowski BJ, Narsaria AK, Houk KN, Bickelhaupt FM. Cover Feature: Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction Energies (Chem. Eur. J. 25/2019) Chemistry – a European Journal. 25: 6249-6249. DOI: 10.1002/Chem.201900867  0.784
2019 Hamlin TA, Fernández I, Bickelhaupt FM. Wie Dihalogene Michael‐Additionsreaktionen katalysieren Angewandte Chemie. 131: 9015-9020. DOI: 10.1002/Ange.201903196  0.755
2018 Dalla Tiezza M, Bickelhaupt FM, Orian L. Half-Sandwich Metal-Catalyzed Alkyne [2+2+2] Cycloadditions and the Slippage Span Model. Chemistryopen. 8: 143-154. PMID 30740289 DOI: 10.1002/Open.201800191  0.349
2018 Yu S, de Bruijn HM, Svatunek D, Hamlin TA, Bickelhaupt FM. Factors Controlling the Diels-Alder Reactivity of Hetero-1,3-Butadienes. Chemistryopen. 7: 995-1004. PMID 30524925 DOI: 10.1002/Open.201800193  0.813
2018 Narsaria AK, Poater J, Fonseca Guerra C, Ehlers AW, Lammertsma K, Bickelhaupt FM. Rational design of near-infrared absorbing organic dyes: Controlling the HOMO-LUMO gap using quantitative molecular orbital theory. Journal of Computational Chemistry. 39: 2690-2696. PMID 30515900 DOI: 10.1002/Jcc.25731  0.794
2018 Bortoli M, Ahmad SM, Hamlin TA, Bickelhaupt FM, Orian L. Nature and strength of chalcogen-π bonds. Physical Chemistry Chemical Physics : Pccp. PMID 30371693 DOI: 10.1039/C8Cp05922E  0.822
2018 Eising S, Engwerda AHJ, Riedijk X, Bickelhaupt FM, Bonger KM. Highly Stable and Selective Tetrazines for the Coordination-Assisted Bioorthogonal Ligation with Vinylboronic Acids. Bioconjugate Chemistry. 29: 3054-3059. PMID 30080405 DOI: 10.1021/Acs.Bioconjchem.8B00439  0.401
2018 Bortoli M, Zaccaria F, Dalla Tiezza M, Bruschi M, Fonseca Guerra C, Bickelhaupt FM, Orian L. Oxidation of organic diselenides and ditellurides by HO for bioinspired catalyst design. Physical Chemistry Chemical Physics : Pccp. PMID 30066704 DOI: 10.1039/C8Cp02748J  0.805
2018 Martínez JP, Vizuete M, Arellano LM, Poater A, Bickelhaupt FM, Langa F, Solà M. Regioselectivity of the Pauson-Khand reaction in single-walled carbon nanotubes. Nanoscale. PMID 30059118 DOI: 10.1039/C8Nr03480J  0.676
2018 Vermeeren P, Sun X, Bickelhaupt FM. Arylic C-X Bond Activation by Palladium Catalysts: Activation Strain Analyses of Reactivity Trends. Scientific Reports. 8: 10729. PMID 30013049 DOI: 10.1038/S41598-018-28998-3  0.815
2018 Vengut-Climent E, Peñalver P, Lucas R, Gómez-Pinto I, Aviñó A, Muro-Pastor AM, Galbis E, de Paz MV, Fonseca Guerra C, Bickelhaupt FM, Eritja R, González C, Morales JC. Glucose-nucleobase pairs within DNA: impact of hydrophobicity, alternative linking unit and DNA polymerase nucleotide insertion studies. Chemical Science. 9: 3544-3554. PMID 29780486 DOI: 10.1039/C7Sc04850E  0.709
2018 Dalla Tiezza M, Bickelhaupt FM, Orian L. Group 9 Metallacyclopentadienes as Key Intermediates in [2+2+2] Alkyne Cyclotrimerizations. Insight from Activation Strain Analyses. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 19: 1766-1773. PMID 29635782 DOI: 10.1002/Cphc.201800178  0.38
2018 Ortolan AO, Oestroem I, Caramori GF, Parreira RLT, da Silva EH, Bickelhaupt FM. Tuning Heterocalixarenes to Improve Their Anion Recognition: A Computational Approach. The Journal of Physical Chemistry. A. PMID 29542924 DOI: 10.1021/Acs.Jpca.8B01866  0.358
2018 Hamlin TA, Swart M, Bickelhaupt FM. Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 29542853 DOI: 10.1002/Cphc.201701363  0.8
2018 van Bochove MA, Roos G, Fonseca Guerra C, Hamlin TA, Bickelhaupt FM. How Mgions lower the S2@P barrier in enzymatic triphosphate hydrolysis. Chemical Communications (Cambridge, England). PMID 29537051 DOI: 10.1039/C8Cc00700D  0.803
2018 Levandowski BJ, Hamlin TA, Helgeson RC, Bickelhaupt FM, Houk KN. Origins of the Endo and Exo Selectivities in Cyclopropenone, Iminocyclopropene, and Triafulvene Diels-Alder Cycloadditions. The Journal of Organic Chemistry. PMID 29470085 DOI: 10.1021/Acs.Joc.8B00025  0.824
2018 Hamlin TA, van Beek B, Wolters LP, Bickelhaupt FM. Nucleophilic Substitution in Solution: Activation Strain Analysis of Weak and Strong Solvent Effects. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 29457865 DOI: 10.1002/Chem.201706075  0.821
2018 Laloo JZA, Rhyman L, Larrañaga O, Ramasami P, Bickelhaupt FM, de Cózar A. Ion-Pair S 2 Reaction of OH and CH Cl: Activation Strain Analyses of Counterion and Solvent Effects. Chemistry, An Asian Journal. 13: 1138-1147. PMID 29437289 DOI: 10.1002/Asia.201800082  0.388
2018 Ritschel B, Poater J, Dengel H, Bickelhaupt FM, Lichtenberg C. Double CH Activation of a Masked Cationic Bismuth Amide. Angewandte Chemie (International Ed. in English). 57: 3825-3829. PMID 29389062 DOI: 10.1002/Anie.201712725  0.394
2018 Riesco-Domínguez A, van de Wiel J, Hamlin TA, van Beek B, Lindell SD, Blanco-Ania D, Bickelhaupt FM, Rutjes FPJT. (Trifluoromethyl) Vinyl Sulfide: a Building Block for the Synthesis of CF3S-Containing Isoxazolidines. The Journal of Organic Chemistry. PMID 29320179 DOI: 10.1021/Acs.Joc.7B02639  0.774
2018 Ortolan AO, Øestrøm I, Caramori GF, Parreira RLT, Muñoz-Castro A, Bickelhaupt FM. Anion Recognition by Organometallic Calixarenes: Analysis from Relativistic DFT Calculations Organometallics. 37: 2167-2176. DOI: 10.1021/Acs.Organomet.8B00292  0.372
2018 Miller SA, van Beek B, Hamlin TA, Bickelhaupt FM, Leadbeater NE. A methodology for the photocatalyzed radical trifluoromethylation of indoles: A combined experimental and computational study Journal of Fluorine Chemistry. 214: 94-100. DOI: 10.1016/J.Jfluchem.2018.08.005  0.806
2018 Hamlin TA, Svatunek D, Yu S, Ridder L, Infante I, Visscher L, Bickelhaupt FM. Elucidating the Trends in Reactivity of Aza-1,3-Dipolar Cycloadditions European Journal of Organic Chemistry. 2019: 378-386. DOI: 10.1002/Ejoc.201800572  0.824
2018 Hamlin TA, Swart M, Bickelhaupt FM. Front Cover: Nucleophilic Substitution (SN 2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent (ChemPhysChem 11/2018) Chemphyschem. 19: 1245-1245. DOI: 10.1002/Cphc.201800352  0.792
2018 Laloo JZA, Rhyman L, Larrañaga O, Ramasami P, Bickelhaupt FM, de Cózar A. Cover Feature: Ion-Pair SN 2 Reaction of OH− and CH3 Cl: Activation Strain Analyses of Counterion and Solvent Effects (Chem. Asian J. 9/2018) Chemistry - An Asian Journal. 13: 1075-1075. DOI: 10.1002/Asia.201800314  0.341
2017 Bortoli M, Torsello M, Bickelhaupt FM, Orian L. Role of the Chalcogen (S, Se, Te) in the Oxidation Mechanism of the Glutathione Peroxidase Active Site. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 18: 2990-2998. PMID 28837255 DOI: 10.1002/Cphc.201700743  0.714
2017 Simó Padial J, Poater J, Nguyen DT, Tinnemans P, Bickelhaupt FM, Mecinovic J. Stabilization of 2,6-Diarylanilinum Cation by Through-Space Cation-π Interactions. The Journal of Organic Chemistry. PMID 28836782 DOI: 10.1021/Acs.Joc.7B01406  0.379
2017 Rutledge KM, Hamlin TA, Baldisseri DM, Bickelhaupt FM, Peczuh MW. Macrocycles All Aflutter: Substitution at an Allylic Center Reveals the Conformational Dynamics of [13]-Macrodilactones. Chemistry, An Asian Journal. PMID 28783877 DOI: 10.1002/Asia.201700997  0.787
2017 Boughlala Z, Fonseca Guerra C, Bickelhaupt FM. Alkali Metal Cation Affinities of Anionic Maingroup-Element Hydrides Across the Periodic Table. Chemistry, An Asian Journal. PMID 28779576 DOI: 10.1002/Asia.201700956  0.809
2017 Levandowski BJ, Hamlin TA, Bickelhaupt FM, Houk KN. 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. The Journal of Organic Chemistry. PMID 28712288 DOI: 10.1021/Acs.Joc.7B01673  0.815
2017 Goesten MG, Rahm M, Bickelhaupt FM, Hensen EJM. Cesium's Off-the-Map Valence Orbital. Angewandte Chemie (International Ed. in English). PMID 28643352 DOI: 10.1002/Anie.201704118  0.656
2017 Orenha RP, Rocha MVJ, Poater J, Galembeck SE, Bickelhaupt FM. Nature of the Ru-NO Coordination Bond: Kohn-Sham Molecular Orbital and Energy Decomposition Analysis. Chemistryopen. 6: 410-416. PMID 28638774 DOI: 10.1002/Open.201700028  0.816
2017 Hamlin TA, Poater J, Fonseca Guerra C, Bickelhaupt FM. B-DNA model systems in non-terran bio-solvents: implications for structure, stability and replication. Physical Chemistry Chemical Physics : Pccp. PMID 28497822 DOI: 10.1039/C7Cp01908D  0.793
2017 Garcia-Rodeja Y, Sola M, Bickelhaupt FM, Fernandez I. Understanding the Reactivity of Ion-Encapsulated Fullerenes. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 28485506 DOI: 10.1002/Chem.201701506  0.551
2017 Bickelhaupt FM, Houk KN. Distortion/Interaction-Activation Strain Model to Analyze Reaction Rates. Angewandte Chemie (International Ed. in English). PMID 28447369 DOI: 10.1002/Anie.201701486  0.5
2017 Goesten MG, Hoffmann R, Bickelhaupt FM, Hensen EJ. Eight-coordinate fluoride in a silicate double-four-ring. Proceedings of the National Academy of Sciences of the United States of America. PMID 28096342 DOI: 10.1073/Pnas.1615742114  0.517
2017 Kubelka J, Bickelhaupt FM. Activation Strain Analysis of SN2 Reactions at C, N, O and F Centers. The Journal of Physical Chemistry. A. PMID 28045531 DOI: 10.1021/Acs.Jpca.6B12240  0.433
2017 Kruithof A, Mulder JR, Ruiz JM, Janssen E, Mooijman M, Ruijter E, Fonseca Guerra C, Bickelhaupt FM, Orru RVA. Integrative Theory/Experiment-Driven Exploration of a Multicomponent Reaction towards Imidazoline-2-(thi)ones European Journal of Organic Chemistry. 2018: 104-112. DOI: 10.1002/Ejoc.201700941  0.371
2017 Vilhena FS, Bickelhaupt FM, Carneiro JWM. Regio- and Stereoselectivity in 1,3-Dipolar Cycloadditions: Activation Strain Analyses for Reactions of Hydrazoic Acid with Substituted Alkenes European Journal of Organic Chemistry. 2017: 4313-4318. DOI: 10.1002/Ejoc.201700577  0.357
2017 Bortoli M, Torsello M, Bickelhaupt FM, Orian L. Front Cover: Role of the Chalcogen (S, Se, Te) in the Oxidation Mechanism of the Glutathione Peroxidase Active Site (ChemPhysChem 21/2017) Chemphyschem. 18: 2947-2947. DOI: 10.1002/Cphc.201701129  0.692
2017 García-Rodeja Y, Solà M, Bickelhaupt FM, Fernández I. Inside Back Cover: Understanding the Reactivity of Ion-Encapsulated Fullerenes (Chem. Eur. J. 46/2017) Chemistry - a European Journal. 23: 11176-11176. DOI: 10.1002/Chem.201702438  0.449
2017 Boughlala Z, Fonseca Guerra C, Bickelhaupt FM. Cover Feature: Alkali Metal Cation Affinities of Anionic Main Group-Element Hydrides Across the Periodic Table (Chem. Asian J. 19/2017) Chemistry - An Asian Journal. 12: 2511-2511. DOI: 10.1002/Asia.201701234  0.778
2017 Bickelhaupt FM, Houk KN. Inside Cover: Analyzing Reaction Rates with the Distortion/Interaction-Activation Strain Model (Angew. Chem. Int. Ed. 34/2017) Angewandte Chemie International Edition. 56: 10002-10002. DOI: 10.1002/Anie.201707253  0.467
2017 Bickelhaupt FM, Houk KN. Innentitelbild: Das Distortion/Interaction-Activation-Strain-Modell zur Analyse von Reaktionsgeschwindigkeiten (Angew. Chem. 34/2017) Angewandte Chemie. 129: 10134-10134. DOI: 10.1002/Ange.201707253  0.413
2017 Bickelhaupt FM, Houk KN. Das Distortion/Interaction-Activation-Strain-Modell zur Analyse von Reaktionsgeschwindigkeiten Angewandte Chemie. 129: 10204-10221. DOI: 10.1002/Ange.201701486  0.497
2016 Ugalde JM, Bultinck P, Bickelhaupt FM, Alexandrova AN. 4th International Conference on Chemical Bonding. The Journal of Physical Chemistry. A. 120: 9353-9356. PMID 27934326 DOI: 10.1021/Acs.Jpca.6B11179  0.425
2016 Fernández I, Bickelhaupt FM. Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model. Chemistry, An Asian Journal. PMID 27863108 DOI: 10.1002/Asia.201601203  0.358
2016 Jörn N, Wolters LP, Fonseca Guerra C, Bickelhaupt FM, Steffen A. Enhanced π-Back Donation as a Way to Higher Coordination Numbers in d10-[M(NHC)n] Complexes. A DFT Study. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27779343 DOI: 10.1002/Chem.201603861  0.799
2016 De Cózar A, Larrañaga O, Bickelhaupt FM, San Sebastián E, Ortega-Carrasco E, Maréchal JD, Lledós A, Cossío FP. New Insights into the Reactivity of Cisplatin with Free and Restrained Nucleophiles: Microsolvation Effects and Base Selectivity in Cisplatin-DNA Interactions. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 27642713 DOI: 10.1002/Cphc.201600982  0.402
2016 Boughlala Z, Fonseca Guerra C, Bickelhaupt FM. Alkali Metal Cation versus Proton and Methyl Cation Affinities: Structure and Bonding Mechanism. Chemistryopen. 5: 247-53. PMID 27551660 DOI: 10.1002/Open.201500208  0.819
2016 García-Rodeja Y, Bickelhaupt FM, Fernández I. Understanding the Oxidative Addition of σ-Bonds to Group 13 Compounds. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 27439790 DOI: 10.1002/Chem.201602505  0.301
2016 Vengut-Climent E, Gómez-Pinto I, Lucas R, Peñalver P, Aviñó A, Fonseca Guerra C, Bickelhaupt FM, Eritja R, González C, Morales JC. Glucose-Nucleobase Pseudo Base Pairs: Biomolecular Interactions within DNA. Angewandte Chemie (International Ed. in English). PMID 27328804 DOI: 10.1002/Anie.201603510  0.737
2016 Bortoli M, Wolters LP, Orian L, Bickelhaupt FM. Addition-Elimination or Nucleophilic Substitution? Understanding the Energy Profiles for the Reaction of Chalcogenolates with Dichalcogenides. Journal of Chemical Theory and Computation. PMID 27096625 DOI: 10.1021/Acs.Jctc.6B00253  0.824
2016 Martínez JP, Garcia-Borràs M, Osuna S, Poater J, Bickelhaupt FM, Solà M. Reaction Mechanism and Regioselectivity of the Bingel-Hirsch Addition of Dimethyl Bromomalonate to La@C2v -C82. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26991842 DOI: 10.1002/Chem.201504668  0.682
2016 Laloo JZ, Rhyman L, Ramasami P, Bickelhaupt FM, de Cózar A. Ion-Pair SN 2 Substitution: Activation Strain Analyses of Counter-Ion and Solvent Effects. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26879231 DOI: 10.1002/Chem.201504456  0.353
2016 Dominikowska J, Bickelhaupt FM, Palusiak M, Fonseca Guerra C. Source of Cooperativity in Halogen-Bonded Haloamine Tetramers. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. PMID 26732989 DOI: 10.1002/Cphc.201501130  0.77
2016 Martínez JP, Langa F, Bickelhaupt FM, Osuna S, Solà M. (4 + 2) and (2 + 2) Cycloadditions of Benzyne to C60 and Zig-Zag Single-Walled Carbon Nanotubes: The Effect of the Curvature The Journal of Physical Chemistry C. 120: 1716-1726. DOI: 10.1021/Acs.Jpcc.5B11499  0.658
2016 Ehbets J, Lorenzen S, Mahler C, Bertermann R, Berkefeld A, Poater J, Fritz-Langhals E, Weidner R, Bickelhaupt FM, Tacke R. 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 European Journal of Inorganic Chemistry. DOI: 10.1002/Ejic.201600077  0.323
2016 Dominikowska J, Bickelhaupt FM, Palusiak M, Fonseca Guerra C. Inside Cover: Source of Cooperativity in Halogen-Bonded Haloamine Tetramers (ChemPhysChem 4/2016) Chemphyschem. 17: 446-446. DOI: 10.1002/Cphc.201600098  0.329
2016 Fernández I, Bickelhaupt FM. Inside Cover: Deeper Insight into the Diels-Alder Reaction through the Activation Strain Model (Chem. Asian J. 23/2016) Chemistry - An Asian Journal. 11: 3291-3291. DOI: 10.1002/Asia.201601416  0.345
2015 Hering F, Nitsch J, Paul U, Steffen A, Bickelhaupt FM, Radius U. Bite-angle bending as a key for understanding group-10 metal reactivity of d-[M(NHC)] complexes with sterically modest NHC ligands. Chemical Science. 6: 1426-1432. PMID 29560231 DOI: 10.1039/C4Sc02998D  0.597
2015 Wolters LP, Bickelhaupt FM. The activation strain model and molecular orbital theory. Wiley Interdisciplinary Reviews. Computational Molecular Science. 5: 324-343. PMID 26753009 DOI: 10.1002/Wcms.1221  0.76
2015 García-Rodeja Y, Solà M, Bickelhaupt FM, Fernández I. Reactivity and Selectivity of Bowl-Shaped Polycyclic Aromatic Hydrocarbons: Relationship to C60. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26642814 DOI: 10.1002/Chem.201502248  0.506
2015 Mulder JR, Guerra CF, Slootweg JC, Lammertsma K, Bickelhaupt FM. Substituent effects on the optical properties of naphthalenediimides: A frontier orbital analysis across the periodic table. Journal of Computational Chemistry. PMID 26444551 DOI: 10.1002/Jcc.24197  0.569
2015 Wolters LP, Bickelhaupt FM. Inside Back Cover: Selective C-H and C-C Bond Activation: Electronic Regimes as a Tool for Designing d(10) MLn Catalysts (Chem. Asian J. 10/2015). Chemistry, An Asian Journal. 10: 2299. PMID 26400215 DOI: 10.1002/Asia.201581003  0.733
2015 Sosa Carrizo ED, Bickelhaupt FM, Fernández I. Factors Controlling β-Elimination Reactions in Group 10 Metal Complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 14362-9. PMID 26382722 DOI: 10.1002/Chem.201502036  0.774
2015 Mück FM, Kloß D, Baus JA, Burschka C, Bertermann R, Poater J, Fonseca Guerra C, Bickelhaupt FM, Tacke R. Stable Four-Coordinate Guanidinatosilicon(IV) Complexes with SiN3 El Skeletons (El=S, Se, Te) and SiEl Double Bonds. Chemistry (Weinheim An Der Bergstrasse, Germany). PMID 26284318 DOI: 10.1002/Chem.201501789  0.745
2015 Goesten MG, Fonseca Guerra C, Kapteijn F, Gascon J, Bickelhaupt FM. Six-Coordinate Group 13 Complexes: The Role of d Orbitals and Electron-Rich Multi-Center Bonding. Angewandte Chemie (International Ed. in English). PMID 26266966 DOI: 10.1002/Anie.201504864  0.751
2015 Wolters LP, Bickelhaupt FM. Selective C-H and C-C Bond Activation: Electronic Regimes as a Tool for Designing d(10) MLn Catalysts. Chemistry, An Asian Journal. PMID 26218844 DOI: 10.1002/Asia.201500368  0.753
2015 van Weerdenburg BJ, Engwerda AH, Eshuis N, Longo A, Banerjee D, Tessari M, Guerra CF, Rutjes FP, Bickelhaupt FM, Feiters MC. 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. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 10482-9. PMID 26072737 DOI: 10.1002/Chem.201500714  0.345
2015 Bickelhaupt FM, Solà M, Fernández I. Understanding the reactivity of endohedral metallofullerenes: C78 versus Sc3N@C78. Chemistry (Weinheim An Der Bergstrasse, Germany). 21: 5760-8. PMID 25712338 DOI: 10.1002/Chem.201500067  0.565
2015 Talbot A, Devarajan D, Gustafson SJ, Fernández I, Bickelhaupt FM, Ess DH. Activation-strain analysis reveals unexpected origin of fast reactivity in heteroaromatic azadiene inverse-electron-demand diels-alder cycloadditions. The Journal of Organic Chemistry. 80: 548-58. PMID 25490250 DOI: 10.1021/Jo5025514  0.431
2015 Roos G, Fonseca Guerra C, Bickelhaupt FM. How the disulfide conformation determines the disulfide/thiol redox potential. Journal of Biomolecular Structure & Dynamics. 33: 93-103. PMID 24256142 DOI: 10.1080/07391102.2013.851034  0.751
2015 Hering F, Nitsch J, Paul U, Steffen A, Bickelhaupt FM, Radius U. Bite-angle bending as a key for understanding group-10 metal reactivity of d10-[M(NHC)2] complexes with sterically modest NHC ligands Chemical Science. 6: 1426-1432. DOI: 10.1039/c4sc02998d  0.511
2015 Wolters LP, Koekkoek R, Bickelhaupt FM. Role of Steric Attraction and Bite-Angle Flexibility in Metal-Mediated C-H Bond Activation Acs Catalysis. 5: 5766-5775. DOI: 10.1021/Acscatal.5B01354  0.777
2015 Bickelhaupt FM, Solà M, Fernández I. Inside Back Cover: Understanding the Reactivity of Endohedral Metallofullerenes: C78versus Sc3N@C78(Chem. Eur. J. 15/2015) Chemistry - a European Journal. 21: 5987-5987. DOI: 10.1002/Chem.201590060  0.491
2015 Sosa Carrizo ED, Bickelhaupt FM, Fernández I. Cover Picture: Factors Controlling β-Elimination Reactions in Group 10 Metal Complexes (Chem. Eur. J. 41/2015) Chemistry - a European Journal. 21: 14233-14233. DOI: 10.1002/Chem.201584101  0.307
2015 Goesten MG, Fonseca Guerra C, Kapteijn F, Gascon J, Bickelhaupt FM. Inside Back Cover: Six-Coordinate Group 13 Complexes: The Role of d Orbitals and Electron-Rich Multi-Center Bonding (Angew. Chem. Int. Ed. 41/2015) Angewandte Chemie International Edition. 54: 12177-12177. DOI: 10.1002/Anie.201507909  0.347
2015 Goesten MG, Fonseca Guerra C, Kapteijn F, Gascon J, Bickelhaupt FM. Innenrücktitelbild: Six-Coordinate Group 13 Complexes: The Role of d Orbitals and Electron-Rich Multi-Center Bonding (Angew. Chem. 41/2015) Angewandte Chemie. 127: 12345-12345. DOI: 10.1002/Ange.201507909  0.345
2014 Fernández I, Solà M, Bickelhaupt FM. Origin of Reactivity Trends of Noble Gas Endohedral Fullerenes Ng2@C60 (Ng = He to Xe). Journal of Chemical Theory and Computation. 10: 3863-70. PMID 26588531 DOI: 10.1021/Ct500444Z  0.491
2014 Dommerholt J, van Rooijen O, Borrmann A, Guerra CF, Bickelhaupt FM, van Delft FL. Highly accelerated inverse electron-demand cycloaddition of electron-deficient azides with aliphatic cyclooctynes. Nature Communications. 5: 5378. PMID 25382411 DOI: 10.1038/Ncomms6378  0.356
2014 Junold K, Sinner K, Baus JA, Burschka C, Fonseca Guerra C, Bickelhaupt FM, Tacke R. Reactions of the donor-stabilized silylene bis[N,N'-diisopropyl-benzamidinato(-)]silicon(II) with Brønsted acids. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 16462-6. PMID 25345754 DOI: 10.1002/Chem.201404667  0.745
2014 Fernández I, Wolters LP, Bickelhaupt FM. Controlling the oxidative addition of aryl halides to Au(I). Journal of Computational Chemistry. 35: 2140-5. PMID 25263428 DOI: 10.1002/Jcc.23734  0.751
2014 Junold K, Baus JA, Burschka C, Fonseca Guerra C, Bickelhaupt FM, Tacke R. Bis[N,N'-diisopropylbenzamidinato(-)]silicon(II): Lewis acid/base reactions with triorganylboranes. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 12411-5. PMID 25113173 DOI: 10.1002/Chem.201403995  0.75
2014 Ording-Wenker EC, van der Plas M, Siegler MA, Bonnet S, Bickelhaupt FM, Fonseca Guerra C, Bouwman E. Thermodynamics of the Cu(II) μ-thiolate and Cu(I) disulfide equilibrium: a combined experimental and theoretical study. Inorganic Chemistry. 53: 8494-504. PMID 25090284 DOI: 10.1021/Ic501060W  0.707
2014 Wolters LP, van Zeist WJ, Bickelhaupt FM. New concepts for designing d10 -M(L)n catalysts: d regime, s regime and intrinsic bite-angle flexibility. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 11370-81. PMID 25081592 DOI: 10.1002/Chem.201403237  0.723
2014 Fonseca Guerra C, Sanz Miguel PJ, Cebollada A, Bickelhaupt FM, Lippert B. Rationalizing the structural variability of the exocyclic amino groups in nucleobases and their metal complexes: cytosine and adenine. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 9494-9. PMID 25043576 DOI: 10.1002/Chem.201403066  0.74
2014 Galembeck SE, Bickelhaupt FM, Fonseca Guerra C, Galembeck E. 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. Journal of Molecular Modeling. 20: 2332. PMID 24965933 DOI: 10.1007/S00894-014-2332-3  0.811
2014 Junold K, Nutz M, Baus JA, Burschka C, Fonseca Guerra C, Bickelhaupt FM, Tacke R. The donor-stabilized silylene bis[N,N'-diisopropylbenzamidinato(-)]silicon(II): synthesis, electronic structure, and reactivity. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 9319-29. PMID 24903711 DOI: 10.1002/Chem.201402483  0.751
2014 Poater J, Swart M, Bickelhaupt FM, Fonseca Guerra C. B-DNA structure and stability: the role of hydrogen bonding, π-π stacking interactions, twist-angle, and solvation. Organic & Biomolecular Chemistry. 12: 4691-700. PMID 24871817 DOI: 10.1039/C4Ob00427B  0.784
2014 Janssen GV, Slobbe P, Mooijman M, Kruithof A, Ehlers AW, Guerra CF, Bickelhaupt FM, Slootweg JC, Ruijter E, Lammertsma K, Orru RV. Diastereoselective one-pot synthesis of tetrafunctionalized 2-imidazolines. The Journal of Organic Chemistry. 79: 5219-26. PMID 24820129 DOI: 10.1021/Jo500790N  0.626
2014 Padial JS, de Gelder R, Fonseca Guerra C, Bickelhaupt FM, Mecinovi? J. Stabilisation of 2,6-diarylpyridinium cation by through-space polar-π interactions. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 6268-71. PMID 24737605 DOI: 10.1002/Chem.201304462  0.721
2014 Fernández I, Bickelhaupt FM. The activation strain model and molecular orbital theory: understanding and designing chemical reactions. Chemical Society Reviews. 43: 4953-67. PMID 24699791 DOI: 10.1039/C4Cs00055B  0.398
2014 Wolters LP, Ren Y, Bickelhaupt FM. Understanding E2 versus SN2 Competition under Acidic and Basic Conditions. Chemistryopen. 3: 29-36. PMID 24688892 DOI: 10.1002/Open.201300043  0.758
2014 Fernández I, Bickelhaupt FM, Cossío FP. Ene-ene-yne reactions: activation strain analysis and the role of aromaticity. Chemistry (Weinheim An Der Bergstrasse, Germany). 20: 10791-801. PMID 24616206 DOI: 10.1002/Chem.201303874  0.458
2014 Palusiak M, Domaga?a M, Dominikowska J, Bickelhaupt FM. The substituent effect on benzene dications. Physical Chemistry Chemical Physics : Pccp. 16: 4752-63. PMID 24469543 DOI: 10.1039/C3Cp54089H  0.353
2014 Fernández I, Bickelhaupt FM. Origin of the "endo rule" in Diels-Alder reactions. Journal of Computational Chemistry. 35: 371-6. PMID 24449044 DOI: 10.1002/Jcc.23500  0.407
2014 Orian L, Swart M, Bickelhaupt FM. Indenyl effect due to metal slippage? Computational exploration of rhodium-catalyzed acetylene [2+2+2] cyclotrimerization. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 15: 219-28. PMID 24273097 DOI: 10.1002/Cphc.201300934  0.558
2014 Wolters LP, Bickelhaupt FM. d10-ML2 Complexes: Structure, Bonding, and Catalytic Activity Structure and Bonding. 139-161. DOI: 10.1007/430_2014_147  0.752
2014 Wolters LP, Schyman P, Pavan MJ, Jorgensen WL, Bickelhaupt FM, Kozuch S. The many faces of halogen bonding: A review of theoretical models and methods Wiley Interdisciplinary Reviews: Computational Molecular Science. 4: 523-540. DOI: 10.1002/Wcms.1189  0.763
2014 Wolters LP, van Zeist W, Bickelhaupt FM. Inside Cover: New Concepts for Designing d10-M(L)nCatalysts: d Regime, s Regime and Intrinsic Bite-Angle Flexibility (Chem. Eur. J. 36/2014) Chemistry - a European Journal. 20: 11234-11234. DOI: 10.1002/Chem.201490151  0.697
2013 Barone G, Fonseca Guerra C, Bickelhaupt FM. B-DNA Structure and Stability as Function of Nucleic Acid Composition: Dispersion-Corrected DFT Study of Dinucleoside Monophosphate Single and Double Strands. Chemistryopen. 2: 186-93. PMID 24551565 DOI: 10.1002/Open.201300019  0.731
2013 Wolters LP, Bickelhaupt FM. Nonlinear d(10)-ML2 Transition-Metal Complexes. Chemistryopen. 2: 106-14. PMID 24551547 DOI: 10.1002/Open.201300009  0.714
2013 Wolters LP, Bickelhaupt FM. Nonlinear d10-ML2Transition-Metal Complexes Chemistryopen. 2: 78-78. PMID 24551539 DOI: 10.1002/Open.201300026  0.697
2013 Orian L, Wolters LP, Bickelhaupt FM. In silico design of heteroaromatic half-sandwich RhI catalysts for acetylene [2+2+2] cyclotrimerization: evidence of a reverse indenyl effect. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 13337-47. PMID 24038672 DOI: 10.1002/Chem.201301990  0.73
2013 Larrañaga O, de Cózar A, Bickelhaupt FM, Zangi R, Cossío FP. Aggregation and cooperative effects in the aldol reactions of lithium enolates. Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 13761-73. PMID 23964002 DOI: 10.1002/Chem.201301597  0.352
2013 Swart M, Bickelhaupt FM. Benchmark study on the smallest bimolecular nucleophilic substitution reaction: H⁻+CH₄-->CH₄+H⁻. Molecules (Basel, Switzerland). 18: 7726-38. PMID 23823873 DOI: 10.3390/Molecules18077726  0.573
2013 Fernández I, Solà M, Bickelhaupt FM. Why do cycloaddition reactions involving C60 prefer [6,6] over [5,6] bonds? Chemistry (Weinheim An Der Bergstrasse, Germany). 19: 7416-22. PMID 23576307 DOI: 10.1002/Chem.201300648  0.55
2013 Zarzycki B, Bickelhaupt FM, Radius U. Symmetrical P4 cleavage at cobalt half sandwich complexes [(η5-C5H5)Co(L)] (L = CO, NHC)--a computational case study on the mechanism of symmetrical P4 degradation to P2 ligands. Dalton Transactions (Cambridge, England : 2003). 42: 7468-81. PMID 23515870 DOI: 10.1039/C3Dt50267H  0.562
2013 Zijlstra H, León T, de Cózar A, Fonseca Guerra C, Byrom D, Riera A, Verdaguer X, Bickelhaupt FM. Stereodivergent SN2@P reactions of borane oxazaphospholidines: experimental and theoretical studies. Journal of the American Chemical Society. 135: 4483-91. PMID 23437771 DOI: 10.1021/Ja400208T  0.731
2013 El-Hamdi M, Poater J, Bickelhaupt FM, Solà M. X2Y2 isomers: tuning structure and relative stability through electronegativity differences (X = H, Li, Na, F, Cl, Br, I; Y = O, S, Se, Te). Inorganic Chemistry. 52: 2458-65. PMID 23421520 DOI: 10.1021/Ic3023503  0.458
2013 Ciesielski A, Haar S, Bényei A, Paragi G, Guerra CF, Bickelhaupt FM, Masiero S, Szolomájer J, Samorì P, Spada GP, Kovács L. Self-assembly of N3-substituted xanthines in the solid state and at the solid-liquid interface. Langmuir : the Acs Journal of Surfaces and Colloids. 29: 7283-90. PMID 23278633 DOI: 10.1021/La304540B  0.342
2013 Szaty?owicz H, Krygowski TM, Guerra CF, Bickelhaupt FM. Complexes of 4-substituted phenolates with HF and HCN: energy decomposition and electronic structure analyses of hydrogen bonding. Journal of Computational Chemistry. 34: 696-705. PMID 23175468 DOI: 10.1002/Jcc.23182  0.445
2013 Wolters LP, Bickelhaupt FM. Cover Picture: Nonlinear d10 -ML2 Transition-Metal Complexes (ChemistryOpen 3/2013) Chemistryopen. 2: 77-77. DOI: 10.1002/Open.201390010  0.699
2013 Orian L, Wolters LP, Bickelhaupt FM. Back Cover: In Silico Design of Heteroaromatic Half-Sandwich RhICatalysts for Acetylene [2+2+2] Cyclotrimerization: Evidence of a Reverse Indenyl Effect (Chem. Eur. J. 40/2013) Chemistry - a European Journal. 19: 13604-13604. DOI: 10.1002/Chem.201390158  0.702
2012 Wolters LP, Bickelhaupt FM. Halogen Bonding versus Hydrogen Bonding: A Molecular Orbital Perspective. Chemistryopen. 1: 96-105. PMID 24551497 DOI: 10.1002/Open.201100015  0.762
2012 Paragi G, Kupihár Z, Guerra CF, Bickelhaupt FM, Kovács L. Supramolecular ring structures of 7-methylguanine: a computational study of its self-assembly and anion binding. Molecules (Basel, Switzerland). 18: 225-35. PMID 23271462 DOI: 10.3390/Molecules18010225  0.351
2012 Fernández I, Bickelhaupt FM, Cossío FP. Type-I dyotropic reactions: understanding trends in barriers. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 12395-403. PMID 22915249 DOI: 10.1002/Chem.201200897  0.373
2012 Fonville JM, Swart M, Voká?ová Z, Sychrovský V, Šponer JE, Šponer J, Hilbers CW, Bickelhaupt FM, Wijmenga SS. Chemical shifts in nucleic acids studied by density functional theory calculations and comparison with experiment. Chemistry (Weinheim An Der Bergstrasse, Germany). 18: 12372-87. PMID 22899588 DOI: 10.1002/Chem.201103593  0.568
2012 Pinter B, Fievez T, Bickelhaupt FM, Geerlings P, De Proft F. On the origin of the steric effect. Physical Chemistry Chemical Physics : Pccp. 14: 9846-54. PMID 22699307 DOI: 10.1039/C2Cp41090G  0.377
2012 de Beer SB, van Bergen LA, Keijzer K, Rea V, Venkataraman H, Guerra CF, Bickelhaupt FM, Vermeulen NP, Commandeur JN, Geerke DP. The role of protein plasticity in computational rationalization studies on regioselectivity in testosterone hydroxylation by cytochrome P450 BM3 mutants. Current Drug Metabolism. 13: 155-66. PMID 22208530 DOI: 10.2174/138920012798918471  0.667
2012 Pogány P, Kovács A, Varga Z, Bickelhaupt FM, Konings RJ. Theoretical study of the structure and bonding in ThC2 and UC2. The Journal of Physical Chemistry. A. 116: 747-55. PMID 22191481 DOI: 10.1021/Jp210190M  0.367
2012 Kobelt C, Burschka C, Bertermann R, Fonseca Guerra C, Bickelhaupt FM, Tacke R. Synthesis and structural characterisation of neutral pentacoordinate silicon(IV) complexes with a tridentate dianionic N,N,S chelate ligand. Dalton Transactions (Cambridge, England : 2003). 41: 2148-62. PMID 22186745 DOI: 10.1039/C1Dt11306B  0.725
2012 Fernández I, Bickelhaupt FM. Alder-ene reaction: aromaticity and activation-strain analysis. Journal of Computational Chemistry. 33: 509-16. PMID 22144106 DOI: 10.1002/Jcc.22877  0.402
2012 Swart M, Solà M, Bickelhaupt FM. A new DFT functional based on spin-states and SN2 barriers Aip Conference Proceedings. 1504: 703-706. DOI: 10.1063/1.4771792  0.438
2012 Fernández I, Bickelhaupt FM, Cossío FP. Cover Picture: Type-I Dyotropic Reactions: Understanding Trends in Barriers (Chem. Eur. J. 39/2012) Chemistry - a European Journal. 18: 12157-12157. DOI: 10.1002/Chem.201290167  0.337
2011 Poater J, Feixas F, Bickelhaupt FM, Solà M. All-metal aromatic clusters M4(2-) (M = B, Al, and Ga). Are π-electrons distortive or not? Physical Chemistry Chemical Physics : Pccp. 13: 20673-81. PMID 22011729 DOI: 10.1039/C1Cp22759A  0.566
2011 Fonseca Guerra C, Zijlstra H, Paragi G, Bickelhaupt FM. Telomere structure and stability: covalency in hydrogen bonds, not resonance assistance, causes cooperativity in guanine quartets. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 12612-22. PMID 21997949 DOI: 10.1002/Chem.201102234  0.767
2011 Megger DA, Fonseca Guerra C, Bickelhaupt FM, Müller J. Silver(I)-mediated Hoogsteen-type base pairs. Journal of Inorganic Biochemistry. 105: 1398-404. PMID 21955841 DOI: 10.1016/J.Jinorgbio.2011.07.005  0.754
2011 Fonseca Guerra C, Szekeres Z, Bickelhaupt FM. Remote communication in a DNA-based nanoswitch. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 8816-8. PMID 21732453 DOI: 10.1002/Chem.201101335  0.733
2011 Ruiz JM, Guerra CF, Bickelhaupt FM. tert-Butyl cation affinities of maingroup-element hydrides: effect of methyl substituents at the protophilic center. The Journal of Physical Chemistry. A. 115: 8310-5. PMID 21718012 DOI: 10.1021/Jp204167U  0.33
2011 Monakhov KY, Linti G, Wolters LP, Bickelhaupt FM. Alkali-metal-supported bismuth polyhedra-principles and theoretical studies. Inorganic Chemistry. 50: 5755-62. PMID 21612221 DOI: 10.1021/Ic200596C  0.716
2011 Poater J, Swart M, Fonseca Guerra C, Bickelhaupt FM. Selectivity in DNA replication. Interplay of steric shape, hydrogen bonds, π-stacking and solvent effects. Chemical Communications (Cambridge, England). 47: 7326-8. PMID 21611661 DOI: 10.1039/C0Cc04707D  0.777
2011 Megger DA, Guerra CF, Hoffmann J, Brutschy B, Bickelhaupt FM, Müller J. Contiguous metal-mediated base pairs comprising two Ag(I) ions. Chemistry (Weinheim An Der Bergstrasse, Germany). 17: 6533-44. PMID 21544878 DOI: 10.1002/Chem.201002944  0.308
2011 Solomon SA, Bickelhaupt FM, Layfield RA, Nilsson M, Poater J, Solà M. A donor-functionalized, silyl-substituted pentadienyllithium: structural insight from experiment and theory. Chemical Communications (Cambridge, England). 47: 6162-4. PMID 21519627 DOI: 10.1039/C1Cc11697E  0.507
2011 Swart M, Solà M, Bickelhaupt FM. Inter- and intramolecular dispersion interactions. Journal of Computational Chemistry. 32: 1117-27. PMID 21387338 DOI: 10.1002/Jcc.21693  0.664
2011 van Zeist WJ, Bickelhaupt FM. Steric nature of the bite angle. A closer and a broader look. Dalton Transactions (Cambridge, England : 2003). 40: 3028-38. PMID 21331411 DOI: 10.1039/C0Dt01550D  0.377
2011 Juarez R, Zavala-Oseguera C, Jimenez-Halla JO, Bickelhaupt FM, Merino G. Radon hydrides: structure and bonding. Physical Chemistry Chemical Physics : Pccp. 13: 2222-7. PMID 21088784 DOI: 10.1039/C0Cp01488E  0.413
2011 Ruiz JM, Mulder RJ, Fonseca Guerra C, Bickelhaupt FM. Steric effects on alkyl cation affinities of maingroup-element hydrides. Journal of Computational Chemistry. 32: 681-8. PMID 20882538 DOI: 10.1002/Jcc.21673  0.747
2011 Paragi G, Kovács L, Kupihár Z, Szolomájer J, Penke B, Fonseca Guerra C, Bickelhaupt FM. Neutral and positively charged new purine tetramer structures: A computational study of xanthine and uric acid derivatives New Journal of Chemistry. 35: 119-126. DOI: 10.1039/C0Nj00613K  0.348
2011 Szolomájer J, Paragi G, Batta G, Guerra CF, Bickelhaupt FM, Kele Z, Pádár P, Kupihár Z, Kovács L. 3-Substituted xanthines as promising candidates for quadruplex formation: Computational, synthetic and analytical studies New Journal of Chemistry. 35: 476-482. DOI: 10.1039/C0Nj00612B  0.306
2011 Jiménez-Halla JOC, Bickelhaupt FM, Sol M. Organomagnesium clusters: Structure, stability, and bonding in archetypal models Journal of Organometallic Chemistry. 696: 4104-4111. DOI: 10.1016/J.Jorganchem.2011.06.014  0.395
2011 Fievez T, Pinter B, Geerlings P, Bickelhaupt FM, De Proft F. Regioselectivity in electrophilic aromatic substitution: Insights from interaction energy decomposition potentials European Journal of Organic Chemistry. 2958-2968. DOI: 10.1002/Ejoc.201001318  0.391
2010 Swart M, Solà M, Bickelhaupt FM. Density Functional Calculations of E2 and SN2 Reactions: Effects of the Choice of Method, Algorithm, and Numerical Accuracy. Journal of Chemical Theory and Computation. 6: 3145-52. PMID 26616777 DOI: 10.1021/ct100454c  0.624
2010 Mulder RJ, Guerra CF, Bickelhaupt FM. Methyl cation affinities of neutral and anionic maingroup-element hydrides: trends across the periodic table and correlation with proton affinities. The Journal of Physical Chemistry. A. 114: 7604-8. PMID 20575582 DOI: 10.1021/Jp103011K  0.359
2010 van Zeist WJ, Bickelhaupt FM. The activation strain model of chemical reactivity. Organic & Biomolecular Chemistry. 8: 3118-27. PMID 20490400 DOI: 10.1039/B926828F  0.348
2010 van Zeist WJ, Bickelhaupt FM. Comment on "The interplay between steric and electronic effects in SN2 reactions". Chemistry (Weinheim An Der Bergstrasse, Germany). 16: 5538-41; author repl. PMID 20411529 DOI: 10.1002/Chem.200902337  0.36
2010 Scheffelaar R, Paravidino M, Znabet A, Schmitz RF, de Kanter FJ, Lutz M, Spek AL, Fonseca Guerra C, Bickelhaupt FM, Groen MB, Ruijter E, Orru RV. Scope and limitations of an efficient four-component reaction for dihydropyridin-2-ones. The Journal of Organic Chemistry. 75: 1723-32. PMID 20121230 DOI: 10.1021/Jo902613J  0.727
2010 van der Wijst T, Lippert B, Swart M, Guerra CF, Bickelhaupt FM. Differential stabilization of adenine quartets by anions and cations. Journal of Biological Inorganic Chemistry : Jbic : a Publication of the Society of Biological Inorganic Chemistry. 15: 387-97. PMID 19943071 DOI: 10.1007/S00775-009-0611-8  0.795
2010 Swart M, Solà M, Bickelhaupt FM. Density functional calculations of E2 and SN2 reactions: Effects of the choice of method, algorithm, and numerical accuracy Journal of Chemical Theory and Computation. 6: 3145-3152. DOI: 10.1021/ct100454c  0.48
2010 Bickelhaupt FM, Guerra CF, Zefirov NS. C(CN)5 -: transition state or intermediate? Mendeleev Communications. 20: 72-73. DOI: 10.1016/J.Mencom.2010.03.002  0.315
2010 Van Zeist WJ, Ren Y, Bickelhaupt FM. Halogen versus halide electronic structure Science China Chemistry. 53: 210-215. DOI: 10.1007/S11426-009-0173-1  0.44
2010 Guerra CF, van der Wijst T, Poater J, Swart M, Bickelhaupt FM. Adenine versus guanine quartets in aqueous solution: Dispersion-corrected DFT study on the differences in π-stacking and hydrogen-bonding behavior Theoretical Chemistry Accounts. 125: 245-252. DOI: 10.1007/S00214-009-0634-9  0.6
2010 Bickelhaupt FM, DeKock RL, Baerends EJ. ChemInform Abstract: The Short N-F Bond in N2F+ and How Pauli Repulsion Influences Bond Lengths. Theoretical Study of N2X+, and NF3X+ and NH3X+ (X: F, H) Cheminform. 33: no-no. DOI: 10.1002/CHIN.200219002  0.594
2010 BICKELHAUPT FM, NIBBERING NMM, VAN WEZENBEEK EM, BAERENDS EJ. ChemInform Abstract: Central Bond in the Three CN× Dimers NC-CN, CN-CN, and CN-NC: Electron Pair Bonding and Pauli Repulsion Effects. Cheminform. 23: no-no. DOI: 10.1002/CHIN.199238047  0.601
2009 Fernández I, Bickelhaupt FM, Cossío FP. Double group transfer reactions: role of activation strain and aromaticity in reaction barriers. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 13022-32. PMID 19852009 DOI: 10.1002/Chem.200902024  0.422
2009 Osuna S, Swart M, Baerends EJ, Bickelhaupt FM, Solà M. Homolytic versus heterolytic dissociation of alkalimetal halides: the effect of microsolvation. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 10: 2955-65. PMID 19768720 DOI: 10.1002/Cphc.200900480  0.748
2009 Swart M, Solà M, Bickelhaupt FM. A new all-round density functional based on spin states and S(N)2 barriers. The Journal of Chemical Physics. 131: 094103. PMID 19739845 DOI: 10.1063/1.3213193  0.659
2009 Pérez-Peralta N, Juárez R, Cerpa E, Bickelhaupt FM, Merino G. Bonding of xenon hydrides. The Journal of Physical Chemistry. A. 113: 9700-6. PMID 19658392 DOI: 10.1021/Jp903266A  0.395
2009 Pierrefixe SC, van Stralen SJ, van Stralen JN, Fonseca Guerra C, Bickelhaupt FM. Hypervalent carbon atom: "freezing" the S(N)2 transition state. Angewandte Chemie (International Ed. in English). 48: 6469-71. PMID 19623591 DOI: 10.1002/Anie.200902125  0.776
2009 Vokácová Z, Bickelhaupt FM, Sponer J, Sychrovský V. Structural interpretation of J coupling constants in guanosine and deoxyguanosine: modeling the effects of sugar pucker, backbone conformation, and base pairing. The Journal of Physical Chemistry. A. 113: 8379-86. PMID 19569693 DOI: 10.1021/Jp902473V  0.319
2009 van Zeist WJ, Visser R, Bickelhaupt FM. The steric nature of the bite angle. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 6112-5. PMID 19462388 DOI: 10.1002/Chem.200900367  0.318
2009 Hugas D, Simon S, Duran M, Fonseca Guerra C, Bickelhaupt FM. Dihydrogen bonding: donor-acceptor bonding (AH...HX) versus the H2 molecule (A-H2-X). Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 5814-22. PMID 19388032 DOI: 10.1002/Chem.200802641  0.752
2009 van der Wijst T, Fonseca Guerra C, Swart M, Bickelhaupt FM, Lippert B. A ditopic ion-pair receptor based on stacked nucleobase quartets. Angewandte Chemie (International Ed. in English). 48: 3285-7. PMID 19338009 DOI: 10.1002/Anie.200900057  0.778
2009 Gomez-Sandoval Z, Peña E, Fonseca Guerra C, Bickelhaupt FM, Mendez-Rojas MA, Merino G. A helicoid ferrocene. Inorganic Chemistry. 48: 2714-6. PMID 19275216 DOI: 10.1021/Ic8024638  0.726
2009 van Bochove MA, Swart M, Bickelhaupt FM. Stepwise walden inversion in nucleophilic substitution at phosphorus. Physical Chemistry Chemical Physics : Pccp. 11: 259-67. PMID 19088981 DOI: 10.1039/B813152J  0.595
2009 van der Wijst T, Fonseca Guerra C, Swart M, Bickelhaupt FM, Lippert B. Rare tautomers of 1-methyluracil and 1-methylthymine: tuning relative stabilities through coordination to PtII complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 15: 209-18. PMID 19058265 DOI: 10.1002/Chem.200801476  0.797
2009 Carvalho AT, Fernandes PA, Swart M, Van Stralen JN, Bickelhaupt FM, Ramos MJ. Role of the variable active site residues in the function of thioredoxin family oxidoreductases. Journal of Computational Chemistry. 30: 710-24. PMID 18780356 DOI: 10.1002/Jcc.21086  0.542
2009 Swart M, Solà M, Bickelhaupt FM. Switching between OPTX and PBE exchange functionals Journal of Computational Methods in Sciences and Engineering. 9: 69-77. DOI: 10.3233/Jcm-2009-0230  0.682
2009 Jong GTD, Bickelhaupt FM. Bond activation by group-11 transition-metal cations1 Canadian Journal of Chemistry. 87: 806-817. DOI: 10.1139/V09-009  0.432
2009 Radius U, Bickelhaupt FM. Bonding capabilities of imidazol-2-ylidene ligands in group-10 transition-metal chemistry Coordination Chemistry Reviews. 253: 678-686. DOI: 10.1016/J.Ccr.2008.05.020  0.603
2009 Palusiak M, Guerra CF, Bickelhaupt FM. π-Electronic communication through mono and multinuclear gold(I) complexes International Journal of Quantum Chemistry. 109: 2507-2519. DOI: 10.1002/Qua.22187  0.406
2009 Bickelhaupt FM. A chemist's guide to valence bond theory Journal of Computational Chemistry. 30: 2784-2784. DOI: 10.1002/Jcc.21242  0.351
2009 Sulway SA, Girshfeld R, Solomon SA, Muryn CA, Poater J, Solà M, Bickelhaupt FM, Layfield RA. Alkali metal complexes of silyl-substituted ansa-(Tris)allyl ligands: Metal-, Co-Ligand- and substituent-dependent stereochemistry European Journal of Inorganic Chemistry. 4157-4167. DOI: 10.1002/Ejic.200900618  0.505
2008 Bento AP, Solà M, Bickelhaupt FM. E2 and SN2 Reactions of X(-) + CH3CH2X (X = F, Cl); an ab Initio and DFT Benchmark Study. Journal of Chemical Theory and Computation. 4: 929-40. PMID 26621234 DOI: 10.1021/Ct700318E  0.686
2008 van Zeist WJ, Koers AH, Wolters LP, Bickelhaupt FM. Reaction Coordinates and the Transition-Vector Approximation to the IRC. Journal of Chemical Theory and Computation. 4: 920-8. PMID 26621233 DOI: 10.1021/Ct700214V  0.755
2008 Bento AP, Bickelhaupt FM. Frontside versus Backside S(N)2 substitution at group 14 atoms: origin of reaction barriers and reasons for their absence. Chemistry, An Asian Journal. 3: 1783-92. PMID 18712744 DOI: 10.1002/Asia.200800065  0.643
2008 Bento AP, Bickelhaupt FM. Nucleophilicity and leaving-group ability in frontside and backside S(N)2 reactions. The Journal of Organic Chemistry. 73: 7290-9. PMID 18690745 DOI: 10.1021/Jo801215Z  0.674
2008 Pierrefixe SC, Poater J, Im C, Bickelhaupt FM. Hypervalent versus nonhypervalent carbon in noble-gas complexes. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 6901-11. PMID 18576444 DOI: 10.1002/Chem.200800013  0.792
2008 Pierrefixe SC, Bickelhaupt FM. Aromaticity and antiaromaticity in 4-, 6-, 8-, and 10-membered conjugated hydrocarbon rings. The Journal of Physical Chemistry. A. 112: 12816-22. PMID 18470973 DOI: 10.1021/Jp800514N  0.804
2008 Bickelhaupt FM, Nagle JK, Klemm WL. Role of s-p orbital mixing in the bonding and properties of second-period diatomic molecules. The Journal of Physical Chemistry. A. 112: 2437-46. PMID 18303869 DOI: 10.1021/Jp710328F  0.416
2008 Carvalho AT, Swart M, van Stralen JN, Fernandes PA, Ramos MJ, Bickelhaupt FM. Mechanism of thioredoxin-catalyzed disulfide reduction. Activation of the buried thiol and role of the variable active-site residues. The Journal of Physical Chemistry. B. 112: 2511-23. PMID 18237164 DOI: 10.1021/Jp7104665  0.578
2008 Pierrefixe SC, Fonseca Guerra C, Bickelhaupt FM. Hypervalent silicon versus carbon: ball-in-a-box model. Chemistry (Weinheim An Der Bergstrasse, Germany). 14: 819-28. PMID 18058957 DOI: 10.1002/Chem.200701252  0.806
2008 Swart M, Bickelhaupt FM. QUILD: QUantum-regions interconnected by local descriptions. Journal of Computational Chemistry. 29: 724-34. PMID 17902157 DOI: 10.1002/Jcc.20834  0.554
2008 Zeist WJ, Guerra CF, Bickelhaupt FM. PyFrag--Streamlining your reaction path analysis. Journal of Computational Chemistry. 29: 312-5. PMID 17557284 DOI: 10.1002/Jcc.20786  0.354
2008 Guerra CF, Baerends EJ, Bickelhaupt FM. Watson-crick base pairs with thiocarbonyl groups: How sulfur changes the hydrogen bonds in DNA Central European Journal of Chemistry. 6: 15-21. DOI: 10.2478/s11532-007-0068-y  0.594
2008 Pierrefixe SCAH, Bickelhaupt FM. Aromaticity in heterocyclic and inorganic benzene analogues Australian Journal of Chemistry. 61: 209-215. DOI: 10.1071/Ch08043  0.822
2008 Paragi G, Szájli E, Bogár F, Kovács L, Guerra CF, Bickelhaupt FM. Hydrogen bonding of 3- and 5-methyl-6-aminouracil with natural DNA bases New Journal of Chemistry. 32: 1981-1987. DOI: 10.1039/B803593H  0.39
2008 Radius U, Bickelhaupt FM. Bonding of imidazol-2-ylidene ligands in nickel complexes Organometallics. 27: 3410-3414. DOI: 10.1021/Om800186B  0.547
2008 Bento AP, Sola M, Bickelhaupt FM. E2 and S(N)2 Reactions of X- + CH3CH2X (X = F, Cl); an ab Initio and OFT Benchmark Study (vol 4, pg 929, 2008) Journal of Chemical Theory and Computation. 6: 1445-1445. DOI: 10.1021/Ct100103M  0.678
2008 van Eis MJ, Bickelhaupt FM, van Loon S, Lutz M, Spek AL, de Wolf WH, van Zeist WJ, Bickelhaupt F. Tricarbonylchromium complexes of [5]- and [6]metacyclophane: an experimental and theoretical study Tetrahedron. 64: 11641-11646. DOI: 10.1016/J.Tet.2008.10.016  0.339
2008 van Bochove MA, Bickelhaupt FM. Nucleophilic Substitution at C, Si and P: How Solvation Affects the Shape of Reaction Profiles (Eur. J. Org. Chem. 4/2008) European Journal of Organic Chemistry. 2008: 587-587. DOI: 10.1002/Ejoc.200890003  0.371
2008 Van Bochove MA, Bickelhaupt FM. Nucleophilic substitution at C, Si and P: How solvation affects the shape of reaction profiles European Journal of Organic Chemistry. 649-654. DOI: 10.1002/Ejoc.200700953  0.378
2008 Pierrefixe S, Fonseca Guerra C, Bickelhaupt F. Cover Picture: Hypervalent Silicon versus Carbon: Ball-in-a-Box Model (Chem. Eur. J. 3/2008) Chemistry - a European Journal. 14: 771-771. DOI: 10.1002/Chem.200890001  0.763
2007 de Jong GT, Bickelhaupt FM. Catalytic Carbon-Halogen Bond Activation:  Trends in Reactivity, Selectivity, and Solvation. Journal of Chemical Theory and Computation. 3: 514-29. PMID 26637032 DOI: 10.1021/Ct600342J  0.598
2007 van Bochove MA, Swart M, Bickelhaupt FM. Nucleophilic substitution at phosphorus centers (SN2@p). Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 2452-63. PMID 17990249 DOI: 10.1002/Cphc.200700488  0.569
2007 Swart M, van der Wijst T, Fonseca Guerra C, Bickelhaupt FM. Pi-pi stacking tackled with density functional theory. Journal of Molecular Modeling. 13: 1245-57. PMID 17874150 DOI: 10.1007/S00894-007-0239-Y  0.796
2007 Pierrefixe SC, Bickelhaupt FM. Aromaticity: molecular-orbital picture of an intuitive concept. Chemistry (Weinheim An Der Bergstrasse, Germany). 13: 6321-8. PMID 17577248 DOI: 10.1002/Chem.200700206  0.815
2007 Bickelhaupt FM, Solà M, Guerra CF. Table salt and other alkali metal chloride oligomers: structure, stability, and bonding. Inorganic Chemistry. 46: 5411-8. PMID 17539633 DOI: 10.1021/Ic070328U  0.566
2007 Poater J, Bickelhaupt FM, Solà M. Didehydrophenanthrenes: structure, singlet-triplet splitting, and aromaticity. The Journal of Physical Chemistry. A. 111: 5063-70. PMID 17518454 DOI: 10.1021/Jp0714320  0.462
2007 de Jong GT, Bickelhaupt FM. Transition-state energy and position along the reaction coordinate in an extended activation strain model. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 8: 1170-81. PMID 17469091 DOI: 10.1002/Cphc.200700092  0.612
2007 Swart M, Solà M, Bickelhaupt FM. Energy landscapes of nucleophilic substitution reactions: a comparison of density functional theory and coupled cluster methods. Journal of Computational Chemistry. 28: 1551-60. PMID 17342711 DOI: 10.1002/Jcc.20653  0.674
2007 Bickelhaupt FM, Solà M, Guerra CF. Highly polar bonds and the meaning of covalency and ionicity--structure and bonding of alkali metal hydride oligomers. Faraday Discussions. 135: 451-68; discussion 4. PMID 17328442 DOI: 10.1039/B606093E  0.555
2007 Bento AP, Bickelhaupt FM. Nucleophilic substitution at silicon (SN2@Si) via a central reaction barrier. The Journal of Organic Chemistry. 72: 2201-7. PMID 17300206 DOI: 10.1021/Jo070076E  0.63
2007 Remko M, Swart M, Bickelhaupt FM. Conformational behavior of basic monomeric building units of glycosaminoglycans: isolated systems and solvent effect. The Journal of Physical Chemistry. B. 111: 2313-21. PMID 17295532 DOI: 10.1021/Jp0646271  0.598
2007 Poater J, Visser R, Solà M, Bickelhaupt FM. Polycyclic benzenoids: why kinked is more stable than straight. The Journal of Organic Chemistry. 72: 1134-42. PMID 17288368 DOI: 10.1021/Jo061637P  0.506
2007 Bickelhaupt FM, Solà M, Guerra CF. Covalent versus ionic bonding in alkalimetal fluoride oligomers. Journal of Computational Chemistry. 28: 238-50. PMID 17143862 DOI: 10.1002/Jcc.20547  0.481
2007 Pierrefixe SCAH, Bickelhaupt FM. Hypervalence and the delocalizing versus localizing propensities of H 3 -, Li3 -, CH5 - And SiH5 - Structural Chemistry. 18: 813-819. DOI: 10.1007/S11224-007-9242-2  0.816
2007 Swart M, Rösler E, Bickelhaupt FM. Proton affinities in water of maingroup-element hydrides - Effects of hydration and methyl substitution European Journal of Inorganic Chemistry. 3646-3654. DOI: 10.1002/Ejic.200700228  0.542
2007 Pierrefixe S, Bickelhaupt F. Cover Picture: Aromaticity: Molecular-Orbital Picture of an Intuitive Concept (Chem. Eur. J. 22/2007) Chemistry - a European Journal. 13: 6277-6277. DOI: 10.1002/Chem.200790078  0.784
2006 Bickelhaupt FM, Solà M, Fonseca Guerra C. Covalency in Highly Polar Bonds. Structure and Bonding of Methylalkalimetal Oligomers (CH3M)n (M = Li-Rb; n = 1, 4). Journal of Chemical Theory and Computation. 2: 965-80. PMID 26633056 DOI: 10.1021/Ct050333S  0.795
2006 de Jong GT, Bickelhaupt FM. Oxidative Addition of the Chloromethane C-Cl Bond to Pd, an ab Initio Benchmark and DFT Validation Study. Journal of Chemical Theory and Computation. 2: 322-35. PMID 26626521 DOI: 10.1021/ct050254g  0.582
2006 Swart M, Bickelhaupt FM. Proton Affinities of Anionic Bases:  Trends Across the Periodic Table, Structural Effects, and DFT Validation. Journal of Chemical Theory and Computation. 2: 281-7. PMID 26626515 DOI: 10.1021/Ct0502460  0.502
2006 Krapp A, Bickelhaupt FM, Frenking G. Orbital overlap and chemical bonding. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 9196-216. PMID 17024702 DOI: 10.1002/Chem.200600564  0.408
2006 van Bochove MA, Swart M, Bickelhaupt FM. Nucleophilic substitution at phosphorus (S(N)2@P): disappearance and reappearance of reaction barriers. Journal of the American Chemical Society. 128: 10738-44. PMID 16910668 DOI: 10.1021/Ja0606529  0.572
2006 Fonseca Guerra C, van der Wijst T, Bickelhaupt FM. Nanoswitches based on DNA base pairs: why adenine-thymine is less suitable than guanine-cytosine. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 7: 1971-9. PMID 16888742 DOI: 10.1002/Cphc.200600216  0.816
2006 Swart M, Rösler E, Bickelhaupt FM. Proton affinities of maingroup-element hydrides and noble gases: trends across the periodic table, structural effects, and DFT validation. Journal of Computational Chemistry. 27: 1486-93. PMID 16823810 DOI: 10.1002/Jcc.20431  0.558
2006 de Jong GT, Kovacs A, Bickelhaupt FM. Oxidative addition of hydrogen halides and dihalogens to Pd. Trends in reactivity and relativistic effects. The Journal of Physical Chemistry. A. 110: 7943-51. PMID 16789784 DOI: 10.1021/Jp061501V  0.581
2006 Matito E, Poater J, Bickelhaupt FM, Solà M. Bonding in methylalkalimetals (CH(3)M)(n) (M = Li, Na, K; n = 1, 4). Agreement and divergences between AIM and ELF analyses. The Journal of Physical Chemistry. B. 110: 7189-98. PMID 16599485 DOI: 10.1021/Jp057517N  0.511
2006 Fonseca Guerra C, Bickelhaupt FM, Saha S, Wang F. Adenine tautomers: relative stabilities, ionization energies, and mismatch with cytosine. The Journal of Physical Chemistry. A. 110: 4012-20. PMID 16539424 DOI: 10.1021/Jp057275R  0.718
2006 Poater J, Solà M, Bickelhaupt FM. A model of the chemical bond must be rooted in quantum mechanics, provide insight, and possess predictive power. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 2902-5. PMID 16528769 DOI: 10.1002/Chem.200600057  0.561
2006 Poater J, Solà M, Bickelhaupt FM. Hydrogen-hydrogen bonding in planar biphenyl, predicted by atoms-in-molecules theory, does not exist. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 2889-95. PMID 16528767 DOI: 10.1002/Chem.200500850  0.568
2006 Fonseca Guerra C, van der Wijst T, Bickelhaupt FM. Supramolecular switches based on the guanine-cytosine (GC) Watson-Crick pair: effect of neutral and ionic substituents. Chemistry (Weinheim An Der Bergstrasse, Germany). 12: 3032-42. PMID 16453355 DOI: 10.1002/Chem.200501301  0.822
2006 Bickelhaupt FM, Solà M, Fonseca Guerra C. Structure and bonding of methyl alkali metal molecules. Journal of Molecular Modeling. 12: 563-8. PMID 16411079 DOI: 10.1007/S00894-005-0056-0  0.791
2006 Remko M, Swart M, Bickelhaupt FM. Theoretical study of structure, pKa, lipophilicity, solubility, absorption, and polar surface area of some centrally acting antihypertensives. Bioorganic & Medicinal Chemistry. 14: 1715-28. PMID 16263295 DOI: 10.1016/J.Bmc.2005.10.020  0.546
2006 Saha S, Wang F, Guerra CF, Bickelhaupt FM. Outer valence orbital response to proton positions in prototropic tautomers of adenine Journal of Computational Methods in Sciences and Engineering. 6: 251-267. DOI: 10.3233/Jcm-2006-65-601  0.346
2006 de Jong GT, Visser R, Bickelhaupt FM. Oxidative addition to main group versus transition metals: Insights from the Activation Strain model Journal of Organometallic Chemistry. 691: 4341-4349. DOI: 10.1016/J.Jorganchem.2006.03.006  0.385
2006 van der Wijst T, Guerra CF, Swart M, Bickelhaupt FM. Performance of various density functionals for the hydrogen bonds in DNA base pairs Chemical Physics Letters. 426: 415-421. DOI: 10.1016/J.Cplett.2006.06.057  0.582
2006 Swart M, Bickelhaupt FM. Optimization of strong and weak coordinates International Journal of Quantum Chemistry. 106: 2536-2544. DOI: 10.1002/Qua.21049  0.534
2006 Guerra CF, Baerends EJ, Bickelhaupt FM. Orbital interactions and charge redistribution in weak hydrogen bonds: Watson-Crick GC mimic involving C-H proton donor and F proton acceptor groups International Journal of Quantum Chemistry. 106: 2428-2443. DOI: 10.1002/Qua.21039  0.687
2005 Diefenbach A, de Jong GT, Bickelhaupt FM. Activation of H-H, C-H, C-C and C-Cl Bonds by Pd and PdCl(-). Understanding Anion Assistance in C-X Bond Activation. Journal of Chemical Theory and Computation. 1: 286-98. PMID 26641300 DOI: 10.1021/Ct0499478  0.734
2005 de Jong GT, Bickelhaupt FM. Oxidative addition of the fluoromethane C-F bond to Pd. An ab initio benchmark and DFT validation study. The Journal of Physical Chemistry. A. 109: 9685-99. PMID 16866421 DOI: 10.1021/Jp053587I  0.633
2005 Bento AP, Solà M, Bickelhaupt FM. Ab initio and DFT benchmark study for nucleophilic substitution at carbon (SN2@C) and silicon (SN2@Si). Journal of Computational Chemistry. 26: 1497-504. PMID 16092145 DOI: 10.1002/Jcc.20261  0.717
2005 De Jong GT, Geerke DP, Diefenbach A, Solà M, Bickelhaupt FM. Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study. Journal of Computational Chemistry. 26: 1006-20. PMID 15880815 DOI: 10.1002/Jcc.20233  0.828
2005 Bon RS, van Vliet B, Sprenkels NE, Schmitz RF, de Kanter FJ, Stevens CV, Swart M, Bickelhaupt FM, Groen MB, Orru RV. Multicomponent synthesis of 2-imidazolines. The Journal of Organic Chemistry. 70: 3542-53. PMID 15844989 DOI: 10.1021/Jo050132G  0.524
2005 Diefenbach A, De Jong GT, Bickelhaupt FM. Activation of H-H, C-H, C-C and C-Cl bonds by Pd and PdCl-. Understanding anion assistance in C-X bond activation Journal of Chemical Theory and Computation. 1: 286-298. DOI: 10.1021/ct0499478  0.581
2005 Diefenbach A, Bickelhaupt FM. Activation of C–H, C–C and C–I bonds by Pd and cis-Pd(CO)2I2. Catalyst–substrate adaptation Journal of Organometallic Chemistry. 690: 2191-2199. DOI: 10.1016/J.Jorganchem.2005.02.013  0.63
2005 De Jong GT, Geerke DP, Diefenbach A, Bickelhaupt FM. DFT benchmark study for the oxidative addition of CH4 to Pd. Performance of various density functionals Chemical Physics. 313: 261-270. DOI: 10.1016/J.Chemphys.2005.01.017  0.777
2005 Guerra CF, Van Der Wijst T, Bickelhaupt FM. Substituent effects on hydrogen bonding in Watson-Crick base Pairs. A theoretical study Structural Chemistry. 16: 211-221. DOI: 10.1007/S11224-005-4453-X  0.427
2005 De Jong GT, Geerke DP, Diefenbach A, Solà M, Bickelhaupt FM. Oxidative addition of the ethane C-C bond to Pd. An ab initio benchmark and DFT validation study Journal of Computational Chemistry. 26: 1006-1020. DOI: 10.1002/jcc.20233  0.734
2004 Swart M, Fonseca Guerra C, Bickelhaupt FM. Hydrogen bonds of RNA are stronger than those of DNA, but NMR monitors only presence of methyl substituent in uracil/thymine. Journal of the American Chemical Society. 126: 16718-9. PMID 15612698 DOI: 10.1021/Ja045276B  0.793
2004 de Jong GT, Solà M, Visscher L, Bickelhaupt FM. Ab initio benchmark study for the oxidative addition of CH4 to Pd: importance of basis-set flexibility and polarization. The Journal of Chemical Physics. 121: 9982-92. PMID 15549873 DOI: 10.1063/1.1792151  0.689
2004 Guerra CF, Bickelhaupt FM, Baerends EJ. Hydrogen bonding in mimics of Watson-Crick base pairs involving C-H proton donor and F proton acceptor groups: a theoretical study. Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry. 5: 481-7. PMID 15139221 DOI: 10.1002/Cphc.200301069  0.672
2004 Fonseca Guerra C, Handgraaf JW, Baerends EJ, Bickelhaupt FM. Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis. Journal of Computational Chemistry. 25: 189-210. PMID 14648618 DOI: 10.1002/Jcc.10351  0.792
2004 Diefenbach A, Bickelhaupt FM. Activation of H−H, C−H, C−C, and C−Cl Bonds by Pd(0). Insight from the Activation Strain Model The Journal of Physical Chemistry A. 108: 8460-8466. DOI: 10.1021/Jp047986+  0.355
2003 Bickelhaupt FM, Baerends EJ. The case for steric repulsion causing the staggered conformation of ethane. Angewandte Chemie (International Ed. in English). 42: 4183-8; discussion 4. PMID 14502731 DOI: 10.1002/Anie.200350947  0.596
2003 Fonseca Guerra C, Bickelhaupt FM. Orbital interactions and charge redistribution in weak hydrogen bonds: The Watson–Crick AT mimic adenine-2,4-difluorotoluene The Journal of Chemical Physics. 119: 4262-4273. DOI: 10.1063/1.1592494  0.409
2003 Bickelhaupt FM. Book Review: Valence Bond Methods-Theory and Applications. By Gordon A. Gallup Chemphyschem. 4: 1027-1027. DOI: 10.1002/Cphc.200390102  0.327
2002 Guerra CF, Bickelhaupt FM. Orbital interactions in strong and weak hydrogen bonds are essential for DNA replication. Angewandte Chemie (International Ed. in English). 41: 2092-5. PMID 19746607 DOI: 10.1002/1521-3773(20020617)41:12<2092::Aid-Anie2092>3.0.Co;2-M  0.353
2002 Bickelhaupt FM. Base-induced 1,4-elimination: insights from theory and mass spectrometry. Mass Spectrometry Reviews. 20: 347-61. PMID 11997943 DOI: 10.1002/Mas.10007  0.354
2002 Bickelhaupt FM, DeKock RL, Baerends EJ. The short N [bond] F bond in N(2)F(+) and how Pauli repulsion influences bond lengths. Theoretical study of N(2)X(+), NF(3)X(+), and NH(3)X(+) (X [double bond] F, H). Journal of the American Chemical Society. 124: 1500-5. PMID 11841321 DOI: 10.1021/Ja0117837  0.608
2002 Bickelhaupt FM, DeKock RL, Baerends EJ. The short N-F bond in N2F+ and how Pauli repulsion influences bond lengths. Theoretical study of N2X+, NF3X+, and NH3X+ (X = F, H) Journal of the American Chemical Society. 124: 1500-1505. DOI: 10.1021/ja0117837  0.592
2001 Diefenbach A, Bickelhaupt FM. Oxidative addition of Pd to C–H, C–C and C–Cl bonds: Importance of relativistic effects in DFT calculations The Journal of Chemical Physics. 115: 4030-4040. DOI: 10.1063/1.1388040  0.662
2001 te Velde G, Bickelhaupt FM, Baerends EJ, Fonseca Guerra C, van Gisbergen SJA, Snijders JG, Ziegler T. Chemistry with ADF Journal of Computational Chemistry. 22: 931-967. DOI: 10.1002/Jcc.1056  0.74
2001 Neumueller B, Schmock F, Kirmse R, Voigt A, Diefenbach A, Bickelhaupt FM, Dehnicke K. ChemInform Abstract: (Ph4P)S6 - A Compound Containing the Cyclic Radical Anion S6×-. Cheminform. 32: no-no. DOI: 10.1002/chin.200110015  0.538
2000 Neumüller B, Schmock F, Kirmse R, Voigt A, Diefenbach A, Bickelhaupt FM, Dehnicke K. (Ph(4)P)S(6)-A Compound Containing the Cyclic Radical Anion S(6)(.-) We thank the Deutsche Forschungsgemeinschaft (DFG) and the Fonds der Chemischen Industrie (FCI) for financial support. A.D. thanks the FCI for a doctoral stipendium. F.M.B. thanks the DFG for a Habilitation fellowship. Angewandte Chemie (International Ed. in English). 39: 4580-4582. PMID 11169676 DOI: 10.1002/1521-3773(20001215)39:24<4580::AID-ANIE4580>3.0.CO;2-G  0.534
2000 Diefenbach A, Bickelhaupt FM, Frenking G. 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-, Ta-, W, Re+, Os2+, Ir3+)† Journal of the American Chemical Society. 122: 6449-6458. DOI: 10.1021/Ja000663G  0.63
2000 Van Eis MJ, De Kanter FJJ, De Wolf WH, Lammertsma K, Bickelhaupt F, Lutz M, Spek AL. 1,4-Addition of a phosphinidene complex to cisoid 1,3-dienes Tetrahedron. 56: 129-136. DOI: 10.1016/S0040-4020(99)00781-4  0.493
1999 Guerra CF, Bickelhaupt FM. Charge Transfer and Environment Effects Responsible for Characteristics of DNA Base Pairing Angewandte Chemie. 38: 2942-2945. PMID 10540401 DOI: 10.1002/(Sici)1521-3773(19991004)38:19<2942::Aid-Anie2942>3.0.Co;2-V  0.332
1999 Guerra CF, Bickelhaupt FM, Snijders JG, Baerends EJ. The Nature of the Hydrogen Bond in DNA Base Pairs: The Role of Charge Transfer and Resonance Assistance Chemistry: a European Journal. 5: 3581-3594. DOI: 10.1002/(Sici)1521-3765(19991203)5:12<3581::Aid-Chem3581>3.0.Co;2-Y  0.671
1999 Bickelhaupt FM. Understanding reactivity with Kohn-Sham molecular orbital theory: E2-SN2 mechanistic spectrum and other concepts Journal of Computational Chemistry. 20: 114-128. DOI: 10.1002/(Sici)1096-987X(19990115)20:1<114::Aid-Jcc12>3.0.Co;2-L  0.417
1998 Radius U, Bickelhaupt FM, Ehlers AW, Goldberg N, Hoffmann R. Is CO a Special Ligand in Organometallic Chemistry? Theoretical Investigation of AB, Fe(CO)4AB, and Fe(AB)5(AB = N2, CO, BF, SiO) Inorganic Chemistry. 37: 1080-1090. DOI: 10.1021/Ic970897+  0.7
1998 De Visser SP, Bickelhaupt FM, De Koning LJ, Nibbering NMM. Sulfur-sulfur three-electron bond dissociation enthalpies of dialkyl sulfide dimer radical cations International Journal of Mass Spectrometry. 179: 43-54. DOI: 10.1016/S1387-3806(98)14072-1  0.528
1998 Van Eis MJ, Komen CMD, De Kanter FJJ, De Wolf WH, Lammertsma K, Bickelhaupt F, Lutz M, Spek AL. 1,4-Addition of a terminal phosphinidine complex to [5]metacyclophane Angewandte Chemie - International Edition. 37: 1547-1550. DOI: 10.1002/(SICI)1521-3773(19980619)37:11<1547::AID-ANIE1547>3.0.CO;2-S  0.403
1998 Ehlers AW, Baerends EJ, Bickelhaupt FM, Radius U. Alternatives to the CO Ligand: Coordination of the Isolobal Analogues BF, BNH2, BN(CH3)2, and BO− in Mono- and Binuclear First-Row Transition Metal Complexes Chemistry - a European Journal. 4: 210-221. DOI: 10.1002/(Sici)1521-3765(19980210)4:2<210::Aid-Chem210>3.0.Co;2-T  0.748
1996 Bickelhaupt FM, van Eikema Hommes NJR, Fonseca Guerra C, Baerends EJ. The Carbon−Lithium Electron Pair Bond in (CH3Li)n(n= 1, 2, 4) Organometallics. 15: 2923-2931. DOI: 10.1021/Om950966X  0.651
1996 Bickelhaupt FM, Ziegler T, Schleyer PvR. CH3•Is Planar Due to H−H Steric Repulsion. Theoretical Study of MH3•and MH3Cl (M = C, Si, Ge, Sn) Organometallics. 15: 1477-1487. DOI: 10.1021/Om950560K  0.616
1996 Bickelhaupt FM, Buisman GJH, De Koning LJ, Nibbering NMM, Baerends EJ. Gas-Phase Base-Induced 1,4-Eliminations:  Occurrence of Single-, Double-, and Triple-Well E1cb MechanismsJ.Am.Chem.Soc.1995,117, 9889−9899 Journal of the American Chemical Society. 118: 1579-1579. DOI: 10.1021/Ja955037B  0.562
1996 Bickelhaupt FM, Baerends EJ, Nibbering NMM. The effect of microsolvation on E2 and SN2 reactions: Theoretical study of the model system F- + C2H 5F + nHF Chemistry - a European Journal. 2: 196-207. DOI: 10.1002/Chem.19960020212  0.656
1995 Bickelhaupt FM, Ziegler T. Oxidative Insertion as Frontside SN2 Substitution: A Theoretical Study of the Model Reaction System Pd + CH3Cl Organometallics. 14: 2288-2296. DOI: 10.1021/Om00005A030  0.516
1995 Bickelhaupt FM, Buisman GJH, de Koning LJ, Nibbering NMM, Baerends EJ. Gas-Phase Base-Induced 1,4-Eliminations: Occurrence of Single-, Double-, and Triple-Well E1cb Mechanisms Journal of the American Chemical Society. 117: 9889-9899. DOI: 10.1021/JA00144A015  0.527
1995 Bickelhaupt FM, Solà M, von Ragué Schleyer P. Theoretical investigation of the relative stabilities ofXSSXandX2SS isomers (X= F, Cl, H, and CH3) Journal of Computational Chemistry. 16: 465-477. DOI: 10.1002/Jcc.540160410  0.49
1993 Bickelhaupt FM, Baerends EJ, Nibbering NMM, Ziegler T. Theoretical investigation on base-induced 1,2-eliminations in the model system fluoride ion + fluoroethane. The role of the base as a catalyst Journal of the American Chemical Society. 115: 9160-9173. DOI: 10.1021/Ja00073A035  0.605
1993 Bickelhaupt F, de Koning LJ, Nibbering NM. Anionic ether cleavage of tetrahydrofuran in the gas phase Tetrahedron. 49: 2077-2092. DOI: 10.1016/S0040-4020(01)86307-9  0.633
1992 Bickelhaupt FM, Nibbering NMM, Van Wezenbeek EM, Baerends EJ. Central bond in the three CN.cntdot.dimers NC-CN, CN-CN and CN-NC: electron pair bonding and Pauli repulsion effects The Journal of Physical Chemistry. 96: 4864-4873. DOI: 10.1021/J100191A027  0.619
1991 Matthias Bickelhaupt F, Fokkens RH, De Koning LJ, Nibbering NM, Baerends EJ, Goede SJ, Bickelhaupt F. Isolated excited electronic states in the unimolecular gas-phase ion dissociation processes of the radical cations of isocyanogen and cyanogen International Journal of Mass Spectrometry and Ion Processes. 103: 157-168. DOI: 10.1016/0168-1176(91)80086-3  0.757
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