Binh Khanh Mai

Work

University of Pittsburgh

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Research Assistant Professor

US

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University of Illinois Urbana-Champaign

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Researcher

US

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Univetsity of Pittsburgh

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Postdoctoral Researcher

US

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Stockholm University

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Postdoctoral Researcher

Sweden

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Institute for Computational Science and Technology

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Researcher

Viet Nam

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Education

Kyung Hee University

Korea (Republic of)
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PhD

Ho Chi Minh University of Education

Viet Nam
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Bachelor

Publications

Hexafluoroisopropanol Solvent Effects on Enantioselectivity of Dirhodium Tetracarboxylate-Catalyzed Cyclopropanation

Journal of the American Chemical Society

journal-article

Photoinduced copper-catalysed deracemization of alkyl halides

Nature

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Potassium tert-butoxide mediated stereoselective/direct Mannich reaction of α-substituted-γ-lactams with in situ generated aryl N-silyl imines

Chemical Science

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Rapid Access to Conjugated Z,Z,Z‐Trienes

Angewandte Chemie International Edition

journal-article

Iron-Catalyzed Aerobic Carbonylation of Methane via Ligand-to-Metal Charge Transfer Excitation

Journal of the American Chemical Society

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Catalytic prenyl conjugate additions for synthesis of enantiomerically enriched PPAPs

Science

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A 1,2-Aryl Migration Reaction in Visible-Light-Mediated Synthesis of Quinoxaline Derivatives: Mechanistic Studies

Organic Letters

journal-article

Development of a Novel Solid State Organic Fluorophore: Excited‐State Aromatization‐Induced Structural Planarization

Advanced Optical Materials

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On the gold(I)-catalyzed enantioselective addition of indole to diphenylallene via anion-binding catalysis

Tetrahedron Letters

journal-article

Synthesis of Z-gem-Cl,CF3-Substituted Alkenes by Stereoselective Cross-Metathesis and the Role of Disubstituted Mo Alkylidenes

Journal of the American Chemical Society

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Machine learning-guided co-optimization of fitness and diversity facilitates combinatorial library design in enzyme engineering

Nature Communications

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Site-Selective Zn-Metalation in Poly-Triphenyl Amine-based Porous Organic Polymer for Solid–Gas Phase CO2 Photoreduction

ACS Applied Materials & Interfaces

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A catalytic process enables efficient and programmable access to precisely altered indole alkaloid scaffolds

Nature Chemistry

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CuH-Catalyzed Regio- and Enantioselective Formal Hydroformylation of Vinyl Arenes

Journal of the American Chemical Society

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Stereoselective amino acid synthesis by photobiocatalytic oxidative coupling

Nature

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Biocatalytic enantioselective C(sp3)–H fluorination enabled by directed evolution of non-haem iron enzymes

Nature Synthesis

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Stereodivergent photobiocatalytic radical cyclization through the repurposing and directed evolution of fatty acid photodecarboxylases

Nature Chemistry

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Controlling the regioselectivity of the bromolactonization reaction in HFIP

Chemical Science

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Moisture-Assisted Hydroboration of Nitriles and Conversion Thereof to N-Heterocyles and N-Containing Derivatives

Organic Letters

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Pyrolysis Free Out‐of‐Plane Co‐Single Atomic Sites in Porous Organic Photopolymer Stimulates Solar‐Powered CO2 Fixation

Small

journal-article

Stereoselective Synthesis of Trisubstituted Alkenes via Copper Hydride-Catalyzed Alkyne Hydroalkylation

Journal of the American Chemical Society

journal-article

Stereoselective amino acid synthesis by synergistic photoredox-pyridoxal radical biocatalysis

Science

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Photochemically Driven Nickel‐Catalyzed Carboxylative C−N Coupling: Scope and Mechanism

Chemistry – A European Journal

journal-article

A Universal Organocatalyst for Selective Mono-, Di-, and Triboration of Terminal Alkynes

ACS Catalysis

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Experimental Validation and Computational Predictions Join Forces to Map Catalytic C–H Activation in Ferrocene Metalated Porous Organic Polymers

ACS Applied Materials & Interfaces

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Carbocation-Catalyzed Intramolecular and Intermolecular Carbonyl-Alkyne Metathesis Reactions

ACS Catalysis

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Catalytic Cross-Metathesis Reactions That Afford E- and Z-Trisubstituted Alkenyl Bromides: Scope, Applications, and Mechanistic Insights

Journal of the American Chemical Society

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A Combined DFT, Energy Decomposition, and Data Analysis Approach to Investigate the Relationship Between Noncovalent Interactions and Selectivity in a Flexible DABCOnium/Chiral Anion Catalyst System

ACS Catalysis

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Diastereo- and enantioselective synthesis of compounds with a trifluoromethyl- and fluoro-substituted carbon centre

Nature Chemistry

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Enantioselective Synthesis of Quaternary Oxindoles: Desymmetrizing Staudinger–Aza-Wittig Reaction Enabled by a Bespoke HypPhos Oxide Catalyst

Journal of the American Chemical Society

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Catalytic Addition of Nitroalkanes to Unactivated Alkenes via Directed Carbopalladation

ACS Catalysis

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Organosuperbase-Catalyzed 1,1-Diboration of Alkynes

ACS Catalysis

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Toward Homogeneous Brønsted-Acid-Catalyzed Intramolecular Carbonyl–Olefin Metathesis Reactions

Organic Letters

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Cu‐catalyzed Synthesis of Quinolines by Dehydrogenative Reaction of 2‐Aminobenzyl Alcohol and Ketones: A Combined Experimental and Computational Study

Chemistry – An Asian Journal

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Copper Hydride-Catalyzed Enantioselective Olefin Hydromethylation

Journal of the American Chemical Society

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Distal Hydrophobic Loop Modulates the Copper Active Site and Reaction of AA13 Polysaccharide Monooxygenases

The Journal of Physical Chemistry B

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C–N Bond Forming Radical Rebound Is the Enantioselectivity-Determining Step in P411-Catalyzed Enantioselective C(sp3)–H Amination: A Combined Computational and Experimental Investigation

Journal of the American Chemical Society

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Ring Contraction of Tropylium Ions into Benzenoid Derivatives

Organic Letters

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Confronting the Challenging Asymmetric Carbonyl 1,2-Addition Using Vinyl Heteroarene Pronucleophiles: Ligand-Controlled Regiodivergent Processes through a Dearomatized Allyl–Cu Species

Journal of the American Chemical Society

journal-article

Kinetic, ESI–CID–MS, and Computational Studies of π-Allyliridium C,O-Benzoate-Catalyzed Allylic Amination: Understanding the Effect of Cesium Ion

ACS Catalysis

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Insights into the binding and covalent inhibition mechanism of PF-07321332 to SARS-CoV-2 Mpro

RSC Advances

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Characterizing the ligand-binding affinity toward SARS-CoV-2 Mpro via physics- and knowledge-based approaches

Physical Chemistry Chemical Physics

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The Antipsychotic Drug Clozapine Suppresses the RGS4 Polyubiquitylation and Proteasomal Degradation Mediated by the Arg/N-Degron Pathway

Neurotherapeutics

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The Antipsychotic Drug Clozapine Suppresses the RGS4 Polyubiquitylation and Proteasomal Degradation Mediated by the Arg/N-Degron Pathway

Neurotherapeutics

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Unusual Alternating Crystallization-Induced Emission Enhancement Behavior in Nonconjugated ω-Phenylalkyl Tropylium Salts

Journal of the American Chemical Society

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Improving ligand‐ranking of AutoDock Vina by changing the empirical parameters

Journal of Computational Chemistry

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Generation of Axially Chiral Fluoroallenes through a Copper-Catalyzed Enantioselective β-Fluoride Elimination

Journal of the American Chemical Society

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Tropylium-Promoted Hydroboration Reactions: Mechanistic Insights Via Experimental and Computational Studies

The Journal of Organic Chemistry

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Enantioselective Iridium-Catalyzed Allylation of Nitroalkanes: Entry to β-Stereogenic α-Quaternary Primary Amines

Journal of the American Chemical Society

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Mechanisms of Metal-Catalyzed Electrophilic F/CF3/SCF3 Transfer Reactions from Quantum Chemical Calculations

book-chapter

Efficient Stereoselective Carbocyclization to cis-1,4-Disubstituted Heterocycles Enabled by Dual Pd/Electron Transfer Mediator (ETM) Catalysis

Journal of the American Chemical Society

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Tropolonate Salts as Acyl-Transfer Catalysts under Thermal and Photochemical Conditions: Reaction Scope and Mechanistic Insights

ACS Catalysis

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Controlling cyclization pathways in palladium(II)-catalyzed intramolecular alkene hydro-functionalization via substrate directivity

Chemical Science

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Esterification of Tertiary Amides: Remarkable Additive Effects of Potassium Alkoxides for Generating Hetero Manganese–Potassium Dinuclear Active Species

Chemistry – A European Journal

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Unraveling the Mechanism of the Ir(III)‐Catalyzed Regiospecific Synthesis of α‐Chlorocarbonyl Compounds from Allylic Alcohols

Chemistry – A European Journal

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Inversion of Enantioselectivity in Allene Gas versus Allyl Acetate Reductive Aldehyde Allylation Guided by Metal-Centered Stereogenicity: An Experimental and Computational Study

ACS Catalysis

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Diastereoselective Synthesis of N-Protected 2,3-dihydropyrroles via Iron-Catalyzed Cycloisomerization of α-Allenic Sulfonamides

ACS Catalysis

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Adequate prediction for inhibitor affinity of Aβ40 protofibril using the linear interaction energy method

RSC Adv.

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How Does CO2 React with Styrene Oxide in Co-MOF-74 and Mg-MOF-74? Catalytic Mechanisms Proposed by QM/MM Calculations

The Journal of Physical Chemistry C

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Efficient Formation of 2,3-Dihydrofurans via Iron-Catalyzed Cycloisomerization of α-Allenols

ACS Catalysis

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Highly Selective Palladium-Catalyzed Hydroborylative Carbocyclization of Bisallenes to Seven-Membered Rings

Journal of the American Chemical Society

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Mechanisms of Rh-Catalyzed Oxyaminofluorination and Oxyaminotrifluoromethylthiolation of Diazocarbonyl Compounds with Electrophilic Reagents

Organic Letters

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Mechanisms of Rh-Catalyzed Oxyfluorination and Oxytrifluoromethylation of Diazocarbonyl Compounds with Hypervalent Fluoroiodine

ACS Catalysis

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VTST/MT studies of the catalytic mechanism of C-H activation by transition metal complexes with [Cu2(μ-O2)], [Fe2(μ-O2)] and Fe(IV)-O cores based on DFT potential energy surfaces

JBIC Journal of Biological Inorganic Chemistry

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Is It Fe(III)-Oxyl Radical That Abstracts Hydrogen in the C–H Activation of TauD? A Theoretical Study Based on the DFT Potential Energy Surfaces

Inorganic Chemistry

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Kinetic Isotope Effects as a Probe for the Protonolysis Mechanism of Alkylmetal Complexes: VTST/MT Calculations Based on DFT Potential Energy Surfaces

Inorganic Chemistry

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Excited-State Multiple Proton Transfer Depending on the Acidity and Basicity of Mediating Alcohols in 7-Azaindole–(ROH)2 (R=H, CH3) Complexes: A Theoretical Study

Photochemistry and Photobiology

journal-article

Long-range proton relay shows an inverse linear free energy relationship depending on the pKa of the hydrogen-bonded wire

RSC Adv.

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The Kinetic Isotope Effect as a Probe of Spin Crossover in the C-H Activation of Methane by the FeO+ Cation

Angewandte Chemie International Edition

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Determination of Spin Inversion Probability, H-Tunneling Correction, and Regioselectivity in the Two-State Reactivity of Nonheme Iron(IV)-Oxo Complexes

The Journal of Physical Chemistry Letters

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Estimation of the Binding Free Energy of AC1NX476 to HIV-1 Protease Wild Type and Mutations Using Free Energy Perturbation Method

Chemical Biology & Drug Design

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Substrate-Dependent H/D Kinetic Isotope Effects and the Role of the Di(μ-oxo)diiron(IV) Core in Soluble Methane Monooxygenase: A Theoretical Study

Chemistry – A European Journal

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Theoretical Studies for Large Tunneling and the Hydrogen-Transfer Mechanism in the C-H Activation of CH3CN by a Di(μ-oxo)diiron(IV) Complex: A Model for Intermediate Q in Soluble Methane Monooxygenase

Chemistry – A European Journal

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Development and Characterization of Monomeric N-End Rule Inhibitors through In Vitro Model Substrates

Journal of Medicinal Chemistry

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Proton Transfer Dependence on Hydrogen-Bonding of Solvent to the Water Wire: A Theoretical Study

The Journal of Physical Chemistry B

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Characterization of mammalian N-degrons and development of heterovalent inhibitors of the N-end rule pathway

Chem. Sci.

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Carbenoid Alkene Insertion Reactions of Oxiranyllithiums

The Journal of Organic Chemistry

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Steered Molecular Dynamics - Promising Tool for Drug Design

Current Bioinformatics

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Neuraminidase inhibitor R-125489 – A promising drug for treating influenza virus: Steered molecular dynamics approach

Biochemical and Biophysical Research Communications

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Study of Tamiflu Sensitivity to Variants of A/H5N1 Virus Using Different Force Fields

Journal of Chemical Information and Modeling

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Lithium Cuprate Coupling Reactions: Evaluation of Computational Methods for Determination of the Reaction Mechanisms

The Journal of Physical Chemistry A

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Mechanical Unfolding of Acylphosphatase Studied by Single-Molecule Force Spectroscopy and MD Simulations

Biophysical Journal

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Top Leads for Swine Influenza A/H1N1 Virus Revealed by Steered Molecular Dynamics Approach

Journal of Chemical Information and Modeling

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