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 SiEl 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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