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• KirariNto： a Python Package for Excited State Tracking during Geometry Optimization, through NTO Overlap Method
• A Computational Research on Ag(I)-Catalyzed Cubane Rearrangement: Mechanism, Metal and Counteranion Effect, Ligand Engineering and Post-Transition State Desymmetrization
• Ambimodal Addition-Coupled Electron Transfer Mechanism in a Pb(IV)-Promoted Oxidative Dearomatization Reaction
• KTTK: A Python tool to build initial guess from fragments for Gaussian
• Mechanistic Basis for Oxoammonium Salt-Mediated Tertiary Alcohol Oxidative Transformation Decoded by Computations and Experiments
• Unveiling the Origin of Chemoselectivity of Bismacycles-Mediated C─H Arylation of Phenols: From Mechanism Concept to New Coupling Design
• The Potential Role of Addition Coupled Electron Transfer (ACET) in Single Atom Catalysis: The Hydrogen Transfer from Metalloporphyrin to Imine is an ACET
• Formal Pericyclic-Coupled Electron Transfer: I. Stepwise Formal Diels-Alder Cycloaddition Enabled by Addition-Coupled Electron Transfer
• KST48: A Powerful Tool for MECP locating
• A Mechanistic Study on Gold(I)-Catalyzed Cyclization of Propargylic Amide: Revealing the Impact of Expanded-Ring N-Heterocyclic Carbenes
• Predominance of the Second Cycle in the Homogeneous Os-Catalyzed Dihydroxylation: Nature of Os(VI)→Os(VIII) Reoxidation and Unprecedented Roles for the Amine-N-Oxide
• Addition Coupled Electron Transfer (ACET) and Addition Coupled Proton Coupled Electron Transfer (ACPCET)
• Elucidating the Selectivity of Dyotropic Rearrangements of β-Lactones: A Computational Survey
• Boosting Palladium Catalyzed Aryl–Nitro Bond Activation Reaction by Understanding the Electronic, Electrostatic and Polarization Effect: A Computational Study from Basic Understanding to Ligand Design
• Partner effect in accelerating pincer-co catalyzed nitrile hydroboration reactions†
• Nitrogen Heterocyclic Carbene (NHC) as a Versatile Oxygen Atom Acceptor that Abstracts Oxygen Atom from Aldehydes and CO2: A Computational Research
• Hypervalent Iodine‐Mediated Styrene Hetero‐ and Homodimerization Initiation Proceeds with Two‐Electron Reductive Cleavage
• The Decisive Role for Secondary Coordination Sphere Nucleophiles on Hydrogen Atom Transfer (HAT) Reactions: Does It Exist and What Is Its Origin?
• On the Performances of Density Functionals for Open Shell First-Row Transition Metal Compounds
• Toward Thermodynamically Stable Triplet Carbenes
• Solvent Molecules Play a Role in an SNAr Reaction
• Computation Revealed Mechanistic Complexity of Low-Valent Cobalt-Catalyzed Markovnikov Hydrosilylation