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Huisgen's 1,3‐Dipolar Cycloadditions to Fulvenes Proceed via Ambimodal [6+4]/[4+2] Transition States.
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- Angewandte Chemie, 2020, v. 132, n. 30, p. 12512, doi. 10.1002/ange.202005265
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Stereoselective [4+2]‐Cycloaddition with Chiral Alkenylboranes.
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- Angewandte Chemie, 2020, v. 132, n. 28, p. 11529, doi. 10.1002/ange.202000652
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Bioinspired Synthesis of (−)‐PF‐1018.
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- Angewandte Chemie, 2020, v. 132, n. 13, p. 5301, doi. 10.1002/ange.201912452
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Rational Development of Remote C−H Functionalization of Biphenyl: Experimental and Computational Studies.
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- Angewandte Chemie, 2020, v. 132, n. 12, p. 4800, doi. 10.1002/ange.201915624
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Asymmetric Desymmetrization of Oxetanes for the Synthesis of Chiral Tetrahydrothiophenes and Tetrahydroselenophenes.
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- Angewandte Chemie, 2019, v. 131, n. 50, p. 18223, doi. 10.1002/ange.201910917
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Asymmetric Photocatalysis by Intramolecular Hydrogen‐Atom Transfer in Photoexcited Catalyst–Substrate Complex.
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- Angewandte Chemie, 2019, v. 131, n. 41, p. 14604, doi. 10.1002/ange.201905647
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Catalytic Enantioselective Intramolecular C(sp<sup>3</sup>)−H Amination of 2‐Azidoacetamides.
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- Angewandte Chemie, 2019, v. 131, n. 4, p. 1100, doi. 10.1002/ange.201811927
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- Article
Formation of Aminocyclopentadienes from Silyldihydropyridines: Ring Contractions Driven by Anion Stabilization.
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- Angewandte Chemie, 2018, v. 130, n. 22, p. 6715, doi. 10.1002/ange.201800596
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Beispielloses dearomatisiertes Spirocyclopropan in einer sequenziellen Rhodium(III)‐katalysierten C‐H‐Aktivierung und Umlagerungsreaktion.
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- Angewandte Chemie, 2018, v. 130, n. 19, p. 5618, doi. 10.1002/ange.201800803
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Importance of Intermolecular Hydrogen Bonding for the Stereochemical Control of Allene-Enone (3+2) Annulations Catalyzed by a Bifunctional, Amino Acid Derived Phosphine Catalyst.
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- Angewandte Chemie, 2016, v. 128, n. 6, p. 2062, doi. 10.1002/ange.201508980
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Arene C–H borylation strategy enabled by a non-classical boron cluster-based electrophile.
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- Nature Communications, 2023, v. 14, n. 1, p. 1, doi. 10.1038/s41467-023-37258-6
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How mono- and diphosphine ligands alter regioselectivity of the Rh-catalyzed annulative cleavage of bicyclo[1.1.0]butanes.
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- Nature Communications, 2022, v. 13, n. 1, p. 1, doi. 10.1038/s41467-022-34837-x
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- Article
Manifestation of Felkin-Anh Control in Enantioselective Acyl Transfer Catalysis: Kinetic Resolution of Carboxylic Acids.
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- Angewandte Chemie International Edition, 2012, v. 51, n. 38, p. 9638, doi. 10.1002/anie.201203327
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An Efficient Computational Model to Predict the Synthetic Utility of Heterocyclic Arynes.
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- Angewandte Chemie International Edition, 2012, v. 51, n. 11, p. 2758, doi. 10.1002/anie.201108863
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Catalytic Asymmetric Intermolecular Stetter Reactions of Enolizable Aldehydes with Nitrostyrenes: Computational Study Provides Insight into the Success of the Catalyst.
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- Angewandte Chemie International Edition, 2012, v. 51, n. 10, p. 2391, doi. 10.1002/anie.201107597
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Experimental Diels-Alder Reactivities of Cycloalkenones and Cyclic Dienes Explained through Transition-State Distortion Energies.
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- Angewandte Chemie International Edition, 2011, v. 50, n. 44, p. 10366, doi. 10.1002/anie.201103998
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The [4+2], not [2+2], Mechanism Occurs in the Gold-Catalyzed Intramolecular Oxygen Transfer Reaction of 2-Alkynyl-1,5-Diketones.
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- Angewandte Chemie International Edition, 2010, v. 49, n. 48, p. 9132, doi. 10.1002/anie.201005514
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Dynamics of 1,3-Dipolar Cycloaddition Reactions of Diazonium Betaines to Acetylene and Ethylene: Bending Vibrations Facilitate Reaction.
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- Angewandte Chemie International Edition, 2009, v. 48, n. 15, p. 2746, doi. 10.1002/anie.200805906
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The Thermal Retro[2+2+2]cycloaddition of Cyclohexane Activated by Triscyclobutenannelation: Concerted All-Disrotatory versus Stepwise Conrotatory Pathways to Fused [12]Annulenes.
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- Angewandte Chemie International Edition, 2007, v. 46, n. 36, p. 6894, doi. 10.1002/anie.200702474
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Mechanism and Evolution of [4+2] Cyclases in Monoterpene Indole Alkaloid Biosynthesis.
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- FASEB Journal, 2022, v. 36, p. N.PAG, doi. 10.1096/fasebj.2022.36.S1.R4486
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Synthesis and Reactivity Comparisons of 1-Methyl-3-Substituted Cyclopropene Mini-tags for Tetrazine Bioorthogonal Reactions.
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- Chemistry - A European Journal, 2014, v. 20, n. 12, p. 3365, doi. 10.1002/chem.201304225
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The Roles of Counterion and Water in a Stereoselective Cysteine-Catalyzed Rauhut-Currier Reaction: A Challenge for Computational Chemistry.
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- Chemistry - A European Journal, 2013, v. 19, n. 42, p. 14245, doi. 10.1002/chem.201300745
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Gold-Catalyzed, Intramolecular, Oxygen-Transfer Reactions of 2-Alkynyl-1,5-diketones or 2-Alkynyl-5-ketoesters: Scope, Expansion, and Mechanistic Investigations on a New [4+2] Cycloaddition.
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- Chemistry - A European Journal, 2011, v. 17, n. 38, p. 10690, doi. 10.1002/chem.201101448
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Transition States and Origins of 1,4-Asymmetric Induction in Alkylations of 2,2,6-Trialkylpiperidine Enamines.
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- Chemistry - A European Journal, 2010, v. 16, n. 21, p. 6310, doi. 10.1002/chem.201000046
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Computations on Pericyclic Reactions Reveal the Richness of Ambimodal Transition States and Pericyclases.
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- Israel Journal of Chemistry, 2022, v. 62, n. 1/2, p. 1, doi. 10.1002/ijch.202100071
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Periselectivity and ambimodal transition states in cycloadditions of tetrachloro‐o‐benzoquinone with 6,6‐dimethylfulvene.
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- Journal of Computational Chemistry, 2024, v. 45, n. 11, p. 752, doi. 10.1002/jcc.27264
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Computational prediction of small-molecule catalysts.
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- Nature, 2008, v. 455, n. 7211, p. 309, doi. 10.1038/nature07368
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Formation of Aminocyclopentadienes from Silyldihydropyridines: Ring Contractions Driven by Anion Stabilization.
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- Angewandte Chemie International Edition, 2018, v. 57, n. 22, p. 6605, doi. 10.1002/anie.201800596
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- Article
Unprecedented Dearomatized Spirocyclopropane in a Sequential Rhodium(III)‐Catalyzed C−H Activation and Rearrangement Reaction.
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- Angewandte Chemie International Edition, 2018, v. 57, n. 19, p. 5520, doi. 10.1002/anie.201800803
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- Article
Importance of Intermolecular Hydrogen Bonding for the Stereochemical Control of Allene-Enone (3+2) Annulations Catalyzed by a Bifunctional, Amino Acid Derived Phosphine Catalyst.
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- Angewandte Chemie International Edition, 2016, v. 55, n. 6, p. 2022, doi. 10.1002/anie.201508980
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- Article
Computational Enzyme Design.
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- Angewandte Chemie International Edition, 2013, v. 52, n. 22, p. 5700, doi. 10.1002/anie.201204077
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H-Vinyl Conical Intersections for Dienes: A Mechanism for the Photochemical Hula Twist.
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- Photochemistry & Photobiology, 2002, v. 76, n. 6, p. 616, doi. 10.1562/0031-8655(2002)0760616HVCIFD2.0.CO2
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SABER: A computational method for identifying active sites for new reactions.
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- Protein Science: A Publication of the Protein Society, 2012, v. 21, n. 5, p. 697, doi. 10.1002/pro.2055
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Evaluation and ranking of enzyme designs.
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- Protein Science: A Publication of the Protein Society, 2010, v. 19, n. 9, p. 1760, doi. 10.1002/pro.462
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- Article
Influence of Achiral Phosphine Ligands on a Synergistic Organo‐ and Palladium‐Catalyzed Asymmetric Allylic Alkylation.
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- Chemistry - A European Journal, 2022, v. 28, n. 71, p. 1, doi. 10.1002/chem.202202951
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High‐Pressure Reaction Profiles and Activation Volumes of 1,3‐Cyclohexadiene Dimerizations Computed by the Extreme Pressure‐Polarizable Continuum Model (XP‐PCM).
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- Chemistry - A European Journal, 2022, v. 28, n. 29, p. 1, doi. 10.1002/chem.202200246
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- Article
Intramolecular N−H⋅⋅⋅F Hydrogen Bonding Interaction in a Series of 4‐Anilino‐5‐Fluoroquinazolines: Experimental and Theoretical Characterization of Electronic and Conformational Effects.
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- Chemistry - A European Journal, 2022, v. 28, n. 2, p. 1, doi. 10.1002/chem.202103135
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- Article
Study of Ground State Interactions of Enantiopure Chiral Quaternary Ammonium Salts and Amides, Nitroalkanes, Nitroalkenes, Esters, Heterocycles, Ketones and Fluoroamides.
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- Chemistry - A European Journal, 2021, v. 27, n. 44, p. 11352, doi. 10.1002/chem.202100908
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Cover Feature: Computational NMR Spectra of o‐Benzyne and Stable Guests and Their Hemicarceplexes (Chem. Eur. J. 12/2020).
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- Chemistry - A European Journal, 2020, v. 26, n. 12, p. 2517, doi. 10.1002/chem.201905504
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Computational NMR Spectra of o‐Benzyne and Stable Guests and Their Hemicarceplexes.
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- Chemistry - A European Journal, 2020, v. 26, n. 12, p. 2626, doi. 10.1002/chem.201904756
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Dynamic Effects on [3,3] and [1,3] Shifts of 6-Methylenebicyclo[3.2.0]hept-2-eneWork at UCLA was supported by the National Science Foundation (research grant to K.N.H. and IGERT fellowship to C.P.S.) and TUBITAK (fellowship to C.S.). The Bochum group thanks the Deutsche Forschungsgemeinschaft and Fonds der Chemischen Industrie.
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- Angewandte Chemie, 2005, v. 117, n. 23, p. 3614, doi. 10.1002/ange.200500027
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Computational Evidence for the Enamine Mechanism of Intramolecular Aldol Reactions Catalyzed by ProlineWe are grateful to the National Institute of General Medical Sciences, National Institutes of Health for financial support of this research, and the National Computational Science Alliance, the National Science Foundation, and UCLA Academic Technology Services for computer resources. F.R.C. thanks Fundación Ramón Areces (Spain) for a postdoctoral fellowship.
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- Angewandte Chemie, 2004, v. 116, n. 43, p. 5890, doi. 10.1002/ange.200460916
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Biosynthesis of thiocarboxylic acid-containing natural products.
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- Nature Communications, 2018, v. 9, n. 1, p. 1, doi. 10.1038/s41467-018-04747-y
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- Article
Enzymatic Benzofuranoindoline Formation in the Biosynthesis of the Strained Bridgehead Bicyclic Dipeptide (+)‐Azonazine A.
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- Angewandte Chemie International Edition, 2023, v. 62, n. 40, p. 1, doi. 10.1002/anie.202311266
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Protoglobin‐Catalyzed Formation of cis‐Trifluoromethyl‐Substituted Cyclopropanes by Carbene Transfer.
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- Angewandte Chemie International Edition, 2023, v. 62, n. 4, p. 1, doi. 10.1002/anie.202208936
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Discovery of a Thioxanthone–TfOH Complex as a Photoredox Catalyst for Hydrogenation of Alkenes Using p‐Xylene as both Electron and Hydrogen Sources.
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- Angewandte Chemie International Edition, 2022, v. 61, n. 48, p. 1, doi. 10.1002/anie.202211562
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Nickel‐Catalyzed Enantioselective Reductive Alkyl‐Carbamoylation of Internal Alkenes.
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- Angewandte Chemie International Edition, 2022, v. 61, n. 36, p. 1, doi. 10.1002/anie.202207536
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Intramolecular C(sp<sup>3</sup>)–H Bond Oxygenation by Transition‐Metal Acylnitrenoids.
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- Angewandte Chemie International Edition, 2020, v. 59, n. 48, p. 21706, doi. 10.1002/anie.202009335
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Selective Enzymatic Oxidation of Silanes to Silanols.
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- Angewandte Chemie International Edition, 2020, v. 59, n. 36, p. 15507, doi. 10.1002/anie.202002861
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- Article
Atroposelective Synthesis of Axially Chiral N‐Arylpyrroles by Chiral‐at‐Rhodium Catalysis.
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- Angewandte Chemie International Edition, 2020, v. 59, n. 32, p. 13552, doi. 10.1002/anie.202004799
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