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–––– 2022 ––––

How Ionization Catalyzes Diels–Alder Reactions

How the Chalcogen Atom Size Dictates the Hydrogen-Bond Donor Capability of Carboxamides, Thioamides, and Selenoamides

B-DNA Structure and Stability: The Role of Nucleotide Composition and Order

σ-Electrons Responsible for Cooperativity and Ring Equalization in Hydrogen-Bonded Supramolecular Polymers

–––– 2021 ––––

How Divalent Cations Interact with the Internal Channel Site of Guanine Quadruplexes

The Chemical Bond: When Atom Size instead of Electronegativity Difference Determines Trend in Bond Strength

Origin of the α-Effect in SN2 Reactions

Chemical reactivity from an activation strain perspective

Cooperative Self-Assembly in Linear Chains Based on Halogen Bonds

A Quantitative Molecular Orbital Perspective of the Chalcogen Bond

Not Carbon s–p Hybridization, but Coordination Number Determines C−H and C−C Bond Length

The Pauli Repulsion-Lowering Concept in Catalysis

Chalcogen bonds: Hierarchical ab initio benchmark and density functional theory performance study

How Oriented External Electric Fields Modulate Reactivity

Bifunctional Hydrogen Bond Donor‐Catalyzed Diels–Alder Reactions: Origin of Stereoselectivity and Rate Enhancement

Proton Transfer and SN2 Reactions as Steps of Fast Selenol and Thiol Oxidation in Proteins: A Model Molecular Study Based on GPx

–––– 2020 ––––

Hydrogen-Bonded Rosettes of Aminotriazines for Selective-Ion Recognition

Origin of rate enhancement and asynchronicity in iminium catalyzed Diels–Alder reactions

A Unified Framework for Understanding Nucleophilicity and Protophilicity in the SN2/E2 Competition

Performance of TDDFT Vertical Excitation Energies of Core‐Substituted Naphthalene Diimides

Tuning the Binding Strength of Even and Uneven Hydrogen-Bonded Arrays with Remote Substituents

Through‐Space Polar‐π Interactions in 2,6‐Diarylthiophenols

Nature and Strength of Lewis Acid/Base Interaction in Boron and Nitrogen Trihalides

–––– 2019 ––––

Secondary Electrostatic Interaction Model Revised: Prediction Comes Mainly from Measuring Charge Accumulation in Hydrogen-Bonded Monomers

Dual Activation of Aromatic Diels–Alder Reactions

Supramolecular Self-Sorting Networks Using Hydrogen-Bonded Motifs

Structural Distortion of Cycloalkynes Influences Cycloaddition Rates both by Strain and Interaction Energies

e Nature of Hydrogen Bonds: A Delineation of the Role of Different Energy Components on Hydrogen Bond Strengths and Lengths

Understanding the Differences Between Iron and Palladium in Cross-Coupling Reactions

Half‐Sandwich Metal‐Catalyzed Alkyne [2+2+2] Cycloadditions and the Slippage Span Model

Alkali Metal Cation Affinities of Neutral Maingroup-Element Hydrides Across the Periodic Table

Designing self-assembling rosettes: Why ammeline is a superior building block than melamine

–––– 2018 ––––

Reversible self-assembly of water soluble gold(I) complexes

Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent

RNA versus DNA G‐Quadruplex: The Origin of Increased Stability

FRONTISPIECE: Nucleophilic Substitution (SN2): Dependence on Nucleophile, Leaving Group, Central Atom, Substituents, and Solvent

Ion-Pair SN2 Reaction of OH– and CH3Cl: Activation Strain Analyses of Counterion and Solvent Effects

How Mg2+ Ions Lower the SN2@P Barrier in Enzymatic Triphosphate Hydrolysis

©2022 by TheoCheM