# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

# keywords[]
3407 Theoretical And Computational Chemistry

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Experimental and computational studies of the mechanism of iron-catalysed C-H activation/functionalisation with allyl electrophiles.

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Transition Metal Intervention for a Classic Reaction: Assessing the Feasibility of Nickel(0)-Promoted [1,3] Sigmatropic Shifts of Bicyclo[3.2.0]hept-2-enes

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ChemInform Abstract: Catalytic Kinetic Resolution of Disubstituted Piperidines by Enantioselective Acylation: Synthetic Utility and Mechanistic Insights.

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General and Practical Route to Diverse 1-(Difluoro)alkyl-3-aryl Bicyclo[1.1.1]pentanes Enabled by an Fe-Catalyzed Multicomponent Radical Cross-Coupling Reaction

# publications[].label
On the Nature of C(sp3)-C(sp2) Bond Formation in Nickel-Catalyzed Tertiary Radical Cross-Couplings: A Case Study of Ni/Photoredox Catalytic Cross-Coupling of Alkyl Radicals and Aryl Halides.

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The Role of Trichloroacetimidate To Enable Iridium-Catalyzed Regio- and Enantioselective Allylic Fluorination: A Combined Experimental and Computational Study.

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Highly Selective Radical Relay 1,4-Oxyimination of Two Electronically Differentiated Olefins.

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Combined allylic azide rearrangement and intramolecular Schmidt reaction

# publications[].publisher
American Association for the Advancement of Science (AAAS)

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Mechanism of Rh2(II)-Catalyzed Indole Formation: The Catalyst Does Not Control Product Selectivity.

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Combining theory and experiment to develop sustainable strategies for C-C bond formation

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General Method for Enantioselective Three-Component Carboarylation of Alkenes Enabled by Visible-Light Dual Photoredox/Nickel Catalysis.

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Expanding Chemical Space of Enol Silyl Ethers: Catalytic Dicarbofunctionalization Enabled by Iron Catalysis

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Direct Deamination of Primary Amines via Isodiazene Intermediates.

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A Computational Investigation of the Ligand-Controlled Cu-Catalyzed Site-Selective Propargylation and Allenylation of Carbonyl Compounds.

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Practical, asymmetric route to sitagliptin and derivatives: development and origin of diastereoselectivity.

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General and Practical Route to Diverse 1,3-(Difluoro)alkyl bicyclo[1.1.1]-Aryl Pentanes Enabled by an Fe-Catalyzed Multicomponent Radical Coupling

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Fe-Catalyzed Conjunctive Cross-Couplings of Unactivated Alkenes with Grignard Reagents

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Design and Development of Fe-Catalyzed Intra- and Intermolecular Carbofunctionalization of Vinyl Cyclopropanes

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Nickel-catalyzed cross-coupling of photoredox-generated radicals: uncovering a general manifold for stereoconvergence in nickel-catalyzed cross-couplings.

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Photoinduced Acylations Via Azolium-Promoted Intermolecular Hydrogen Atom Transfer.

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Curvelet Transform Method for Phase-Map Denoising

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Mechanism of Nakamura's Bisphosphine-Iron-Catalyzed Asymmetric C(sp2)-C(sp3) Cross-Coupling Reaction: The Role of Spin in Controlling Arylation Pathways.

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Computational Studies on Sigmatropic Rearrangements via Activation by Palladium and Gold Catalysts

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Metal-Free Photochemical Imino-Alkylation of Alkenes with Bifunctional Oxime Esters.

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Insight into Radical Initiation, Solvent Effects, and Biphenyl Production in Iron-Bisphosphine Cross-Couplings.

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Integrated Photocatalytic Reduction and Oxidation of Perfluorooctanoic Acid by Metal-Organic Frameworks: Key Insights into the Degradation Mechanisms.

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Breaking the tert-Butyllithium Contact Ion Pair: A Gateway to Alternate Selectivity in Lithiation Reactions.

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Alkyl sulfinates as cross-coupling partners for programmable and stereospecific installation of C(sp3) bioisosteres.

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Nature of intermediates in organo-SOMO catalysis of alpha-arylation of aldehydes.

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Mild aromatic palladium-catalyzed protodecarboxylation: kinetic assessment of the decarboxylative palladation and the protodepalladation steps.

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Nature of intermediates in organo-SOMO catalysis of a-arylation of aldehydes

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Re-examining the mechanisms of competing pericyclic reactions of 1,3,7-octatriene.

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Engaging sulfinate salts via Ni/photoredox dual catalysis enables facile Csp2 -SO2R coupling.

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Regioselective Fluoroalkylarylation of Enamides Enabled by an Iron-Catalyzed Multicomponent Radical Cross-Coupling Strategy

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Oxa- and Azabenzonorbornadienes as Electrophilic Partners under Photoredox/Nickel Dual Catalysis.

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Engaging alpha-Fluorocarboxylic Acids Directly in Decarboxylative C-C Bond Formation

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Dynamically Complex [6+4] and [4+2] Cycloadditions in the Biosynthesis of Spinosyn A.

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Addition to "Direct Deamination of Primary Amines via Isodiazene Intermediates".

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Fe-Catalyzed dicarbofunctionalization of electron-rich alkenes with Grignard reagents and (fluoro)alkyl halides.

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Mechanism of the acid-promoted intramolecular schmidt reaction: theoretical assessment of the importance of lone pair-cation, cation-, and steric effects in controlling regioselectivity.

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Fragmentation of oxime and silyl oxime ether odd-electron positive ions by the McLafferty rearrangement: new insights on structural factors that promote , fragmentation.

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Mechanistic studies of asymmetric Fe-catalyzed cross -coupling reactions as a platform for reaction discovery

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A Simple Procedure for the Synthesis of -Hydroxyallenamides via Homoallenylation of Aldehydes.

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Fe-Catalyzed Conjunctive Cross-Couplings of Unactivated Alkenes with Grignard Reagents

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Carbonium vs. carbenium ion-like transition state geometries for carbocation cyclization - how strain associated with bridging affects 5-exo vs. 6-endo selectivity.

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Regioselective Fluoroalkylarylation of Enamides Enabled by an Iron-Catalyzed Multicomponent Radical Cross-Coupling Strategy.

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The Role of lodanyl Radicals as Critical Chain Carriers in Aerobic Hypervalent Iodine Chemistry

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Transition metal-free photochemical C-F activation for the preparation of difluorinated-oxindole derivatives.

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Experimental and Computational Studies on Cobalt(I)Catalyzed Regioselective Allylic Alkylation Reactions

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-Amino Alcohols via Energy Transfer Enabled Brook Rearrangement.

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Visible light-induced coupling of carboxylic acids with alcohols/amines via a phosphorous linchpin strategy

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Elucidating electron-transfer events in polypyridine nickel complexes for reductive coupling reactions

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Templating and Catalyzing [2+2] Photocycloaddition in Solution Using a Dynamic G-Quadruplex.

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Oxidation of 8-thioguanosine gives redox-responsive hydrogels and reveals intermediates in a desulfurization pathway.

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Analogies between synthetic and biosynthetic reactions in which [1,2]-alkyl shifts are combined with other events: dyotropic, Schmidt, and carbocation rearrangements.

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Stereocontrol in a combined allylic azide rearrangement and intramolecular Schmidt reaction.

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Ring expansion of indene by photoredox-enabled functionalized carbon-atom insertion

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Origin of stereoselectivity in the imidazolidinone-catalyzed reductions of cyclic alpha,beta-unsaturated ketones.

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CyclopropenimineMediated CO2 Activation for the Synthesis of Polyurethanes and SmallMolecule Carbonates and Carbamates

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Linear and Nonlinear Optical Properties of All-cis and All-trans Poly(p-phenylenevinylene).

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Impact of Ligands and Metals on the Formation of Metallacyclic Intermediates and a Nontraditional Mechanism for Group VI Alkyne Metathesis Catalysts.

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Application of a computer-assisted structure elucidation program for the structural determination of a new terpenoid aldehyde with an unusual skeleton.

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Siloxide Podand Ligand as a Scaffold for Molybdenum-Catalyzed Alkyne Metathesis and Isolation of a Dynamic Metallatetrahedrane Intermediate

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A gold-catalysed enantioselective Cope rearrangement of achiral 1,5-dienes.

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Sequential C-H Arylation and Enantioselective Hydrogenation Enables Ideal Asymmetric Entry to the Indenopiperidine Core of an 11-HSD-1 Inhibitor.

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Experimental and Computational Studies on Cobalt(I)-Catalyzed Regioselective Allylic Alkylation Reactions.

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ChemInform Abstract: Stereocontrol in Asymmetric SE Reactions of Substituted ,Unsaturated Aldehydes.

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ChemInform Abstract: Stereocontrol in a Combined Allylic Azide Rearrangement and Intramolecular Schmidt Reaction.

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Stereocontrol in asymmetric S(E)' reactions of -substituted ,-unsaturated aldehydes.

# publications[].label
Templating and Catalyzing [2+2] Photocycloaddition in Solution Using a Dynamic GQuadruplex

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Fe-catalyzed three-component dicarbofunctionalization of unactivated alkenes with alkyl halides and Grignard reagents.

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Alkenes as Chelating Groups in Diastereoselective Additions of Organometallics to Ketones.

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Unusually large scalar coupling between geminal protons in a saturated pyrimidine

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Fe-Catalyzed Conjunctive Cross-Couplings of Unactivated Alkenes with Grignard Reagents

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Dearomatization of aromatic asmic isocyanides to complex cyclohexadienes.

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Visible Light-Induced Coupling of Carboxylic Acids with Alcohols and Amines

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Synthesis of a trans,syn,trans-dodecahydrophenanthrene via a bicyclic transannular Diels-Alder reaction: intermediate for the synthesis of fusidic acid.

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Concerted amidation of activated esters: reaction path and origins of selectivity in the kinetic resolution of cyclic amines via N-heterocyclic carbenes and hydroxamic acid cocatalyzed acyl transfer.

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Access to Chiral Diamine Derivatives through Stereoselective Cu-Catalyzed Reductive Coupling of Imines and Allenamides.

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Cyclopropenimine-Mediated CO2 Activation for the Synthesis of Polyurethanes and Small-Molecule Carbonates and Carbamates.

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Divergent Reactivity in Pd-Catalyzed [3,3]-Sigmatropic Rearrangement of Allyloxy- and Propargyloxyindoles Revealed by Computation and Experiment.

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Design and Development of Fe-Catalyzed Intra- and Intermolecular Carbofunctionalization of Vinyl Cyclopropanes

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Transition-metal-free chemo- and regioselective vinylation of azaallyls.

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Nickel-Catalyzed C-3 Direct Arylation of Pyridinium Ions for the Synthesis of 1-Azafluorenes.

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Mechanism of Iminium Salt-Catalyzed C(sp3)-H Amination: Factors Controlling Hydride Transfer versus H-Atom Abstraction.

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Photoinduced Acylations Via Azolium-Promoted Intermolecular Hydrogen Atom Transfer

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Mechanism of nitrones and allenoates cascade reactions for the synthesis of dihydro[1,2-a]indoles.

# publications[].label
Catalytic Kinetic Resolution of Disubstituted Piperidines by Enantioselective Acylation: Synthetic Utility and Mechanistic Insights.