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Dearomative Indole [5+2] Cycloaddition Reactions: Stereoselective Synthesis of Highly Functionalized Cyclohepta[b]indoles

Angewandte Chemie International Edition, 2014-10, Vol.53 (41), p.11051-11055

International ed. in English, 2014

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Highly Regio- and Stereoselective Hydrosilylation of Internal Thioalkynes under Mild Conditions

Angewandte Chemie International Edition, 2015-05, Vol.54 (19), p.5632-5635

International ed. in English, 2015

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Mechanistic Studies on the Formation of Linear Polyethylene Chain Catalyzed by Palladium Phosphine−Sulfonate Complexes: Experiment and Theoretical Studies

Journal of the American Chemical Society, 2009-10, Vol.131 (39), p.14088-14100

2009

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Silicon-oriented regio- and enantioselective rhodium-catalyzed hydroformylation

Nature communications, 2018-05, Vol.9 (1), p.2045-9, Article 2045

2018

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Density Functional Theory Study on a Missing Piece in Understanding of Heme Chemistry: The Reaction Mechanism for Indoleamine 2,3-Dioxygenase and Tryptophan 2,3-Dioxygenase

Journal of the American Chemical Society, 2008-09, Vol.130 (37), p.12299-12309

2008

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Mechanism of Efficient Firefly Bioluminescence via Adiabatic Transition State and Seam of Sloped Conical Intersection

Journal of the American Chemical Society, 2008-10, Vol.130 (39), p.12880-12881

2008

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A Computational Study of Asymmetric Hydrogenation of 2‐Phenyl Acrylic Acids Catalyzed by a Rh(I) Catalyst with Ferrocenyl Chiral Bisphosphorus Ligand: The Role of Ion‐Pair Interaction

Chinese journal of chemistry, 2021-06, Vol.39 (6), p.1616-1624

2021

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The ONIOM Method and Its Applications

Chemical reviews, 2015-06, Vol.115 (12), p.5678-5796

2015

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New Mechanistic Insights on the Selectivity of Transition-Metal-Catalyzed Organic Reactions: The Role of Computational Chemistry

Accounts of chemical research, 2016-06, Vol.49 (6), p.1302-1310

2016

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Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions

Journal of the American Chemical Society, 2015-02, Vol.137 (5), p.1706-1725

2015

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Mechanistic Studies on the Reversible Hydrogenation of Carbon Dioxide Catalyzed by an Ir-PNP Complex

Organometallics, 2011-12, Vol.30 (24), p.6742-6750

2011

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Organocatalytic atroposelective synthesis of axially chiral styrenes

Nature communications, 2017-05, Vol.8 (1), p.15238-15238, Article 15238

2017

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Regiospecific and Enantioselective Arylvinylcarbene Insertion of a C–H Bond of Aniline Derivatives Enabled by a Rh(I)-Diene Catalyst

Journal of the American Chemical Society, 2021-02, Vol.143 (6), p.2608-2619

2021

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Accelerating reliable multiscale quantum refinement of protein–drug systems enabled by machine learning

Nature communications, 2024-05, Vol.15 (1), p.4181-4181, Article 4181

2024

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Novel Molecular Doping Mechanism for n‐Doping of SnO2 via Triphenylphosphine Oxide and Its Effect on Perovskite Solar Cells

Advanced materials (Weinheim), 2019-04, Vol.31 (15), p.e1805944-n/a

2019

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Practical and Asymmetric Reductive Coupling of Isoquinolines Templated by Chiral Diborons

Journal of the American Chemical Society, 2017-07, Vol.139 (29), p.9767-9770

2017

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Enantioselective Hydrogenation of Tetrasubstituted α,β‐Unsaturated Carboxylic Acids Enabled by Cobalt(II) Catalysis: Scope and Mechanistic Insights

Angewandte Chemie International Edition, 2021-05, Vol.60 (20), p.11384-11390

International ed. in English, 2021

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Mechanism of Ni-NHC Catalyzed Hydrogenolysis of Aryl Ethers: Roles of the Excess Base

ACS catalysis, 2016-01, Vol.6 (1), p.483-493

2016

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Binding affinity between coronavirus spike protein and human ACE2 receptor

Computational and structural biotechnology journal, 2024-12, Vol.23, p.759-770

2024

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Asymmetric Synthesis of Vicinal Tetrasubstituted Diamines via Reductive Coupling of Ketimines Templated by Chiral Diborons

Angewandte Chemie International Edition, 2023-04, Vol.62 (17), p.e202300334-n/a

International ed. in English, 2023

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The ONIOM method: its foundation and applications to metalloenzymes and photobiology

Wiley interdisciplinary reviews. Computational molecular science, 2012-03, Vol.2 (2), p.327-350

2012

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Efficient syntheses of (-)-crinine and (-)-aspidospermidine, and the formal synthesis of (-)-minfiensine by enantioselective intramolecular dearomative cyclization

Chemical science (Cambridge), 2017-09, Vol.8 (9), p.6247-6256

2017

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Enzyme‐Inspired Chiral Secondary‐Phosphine‐Oxide Ligand with Dual Noncovalent Interactions for Asymmetric Hydrogenation

Angewandte Chemie International Edition, 2017-06, Vol.56 (24), p.6808-6812

International ed. in English, 2017

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Rhodium(I) Carbene‐Promoted Enantioselective C−H Functionalization of Simple Unprotected Indoles, Pyrroles and Heteroanalogues: New Mechanistic Insights

Angewandte Chemie International Edition, 2022-08, Vol.61 (34), p.e202207008-n/a

International ed. in English, 2022

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Elucidating the Key Role of Phosphine−Sulfonate Ligands in Palladium-Catalyzed Ethylene Polymerization: Effect of Ligand Structure on the Molecular Weight and Linearity of Polyethylene

ACS catalysis, 2016-09, Vol.6 (9), p.6101-6113

2016

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Dearomative Indole [5+2] Cycloaddition Reactions: Stereoselective Synthesis of Highly Functionalized Cyclohepta[b]indoles

Highly Regio- and Stereoselective Hydrosilylation of Internal Thioalkynes under Mild Conditions

Mechanistic Studies on the Formation of Linear Polyethylene Chain Catalyzed by Palladium Phosphine−Sulfonate Complexes: Experiment and Theoretical Studies

Silicon-oriented regio- and enantioselective rhodium-catalyzed hydroformylation

Density Functional Theory Study on a Missing Piece in Understanding of Heme Chemistry: The Reaction Mechanism for Indoleamine 2,3-Dioxygenase and Tryptophan 2,3-Dioxygenase

Mechanism of Efficient Firefly Bioluminescence via Adiabatic Transition State and Seam of Sloped Conical Intersection

A Computational Study of Asymmetric Hydrogenation of 2‐Phenyl Acrylic Acids Catalyzed by a Rh(I) Catalyst with Ferrocenyl Chiral Bisphosphorus Ligand: The Role of Ion‐Pair Interaction

The ONIOM Method and Its Applications

New Mechanistic Insights on the Selectivity of Transition-Metal-Catalyzed Organic Reactions: The Role of Computational Chemistry

Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions

Mechanistic Studies on the Reversible Hydrogenation of Carbon Dioxide Catalyzed by an Ir-PNP Complex

Organocatalytic atroposelective synthesis of axially chiral styrenes

Regiospecific and Enantioselective Arylvinylcarbene Insertion of a C–H Bond of Aniline Derivatives Enabled by a Rh(I)-Diene Catalyst

Accelerating reliable multiscale quantum refinement of protein–drug systems enabled by machine learning

Novel Molecular Doping Mechanism for n‐Doping of SnO2 via Triphenylphosphine Oxide and Its Effect on Perovskite Solar Cells

Practical and Asymmetric Reductive Coupling of Isoquinolines Templated by Chiral Diborons

Enantioselective Hydrogenation of Tetrasubstituted α,β‐Unsaturated Carboxylic Acids Enabled by Cobalt(II) Catalysis: Scope and Mechanistic Insights

Mechanism of Ni-NHC Catalyzed Hydrogenolysis of Aryl Ethers: Roles of the Excess Base

Binding affinity between coronavirus spike protein and human ACE2 receptor

Asymmetric Synthesis of Vicinal Tetrasubstituted Diamines via Reductive Coupling of Ketimines Templated by Chiral Diborons

The ONIOM method: its foundation and applications to metalloenzymes and photobiology

Efficient syntheses of (-)-crinine and (-)-aspidospermidine, and the formal synthesis of (-)-minfiensine by enantioselective intramolecular dearomative cyclization

Enzyme‐Inspired Chiral Secondary‐Phosphine‐Oxide Ligand with Dual Noncovalent Interactions for Asymmetric Hydrogenation

Rhodium(I) Carbene‐Promoted Enantioselective C−H Functionalization of Simple Unprotected Indoles, Pyrroles and Heteroanalogues: New Mechanistic Insights

Elucidating the Key Role of Phosphine−Sulfonate Ligands in Palladium-Catalyzed Ethylene Polymerization: Effect of Ligand Structure on the Molecular Weight and Linearity of Polyethylene

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