Screen Shot 2021-01-04 at 18.26.58.png

Home
Team
Research
- PyFrag 2019
- Research Highlights
Publications
Teaching
- Links
Student Projects
Contact
More

Cover Gallery

2021

The Pauli Repulsion-Lowering Concept in Catalysis

A Quantitative Molecular Orbital Perspective of the Chalcogen Bond

How Oriented External Electric Fields Modulate Reactivity

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

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

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

untitled image

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

2017

Distortion/Interaction-Activation Strain Model to Analyze Reaction Rates

untitled image

The evaluation of 5-amino- and 5-hydroxyuracil derivatives as potential quadruplex-forming agents

Hydrogen‐Bond Strength of CC and GG Pairs Determined by Steric Repulsion: Electrostatics and Charge Transfer Overruled

Cooperativity in the Self‐Assembly of the Guanine Nucleobase into Quartet and Ribbon Structures on Surfaces

Isohexide Dinitriles: A Versatile Family of Renewable Platform Chemicals

Influence of Substituents and Environment on NMR Shielding Constants of Supramolecular Complexes based on A–T and A–U Base Pairs

Role of the Chalcogen (S, Se, Te) in the Oxidation Mechanism of the Glutathione Peroxidase Active Site

B-DNA Stability and Replication in Non-Terran Bio-Solvents

Understanding the Reactivity of Ion-Encapsulated Fullerenes

Frontispiece: Distortion/Interaction-Activation Strain Model to Analyze Reaction

Alkali Metal Cation Affinities of Anionic Main Group‐Element Hydrides Across the Periodic Table

2016

How amino and nitro substituents direct electrophilic aromatic substitution in benzene: an explanation with Kohn–Sham molecular orbital theory and Voronoi deformation density analysis

Deeper Insight into the Diels–Alder Reaction through the Activation Strain Model

Deeper Insight into the Diels–Alder Reaction through the Activation Strain Model

The Role of Alkali Metal Cations in the Stabilization of Guanine Quadruplexes: Why K+ is the best

Substituent Effects on the Optical Properties of Naphthalene Diimides. A Frontier Orbital Analysis Across the Periodic Table

Source of Cooperativity in Halogen‐Bonded Haloamine Tetramers

Ion‐Pair SN2 Substitution: Activation Strain Analyses of Counter‐Ion and Solvent Effects

2015

Six‐Coordinate Group 13 Complexes: The Role of d Orbitals and Electron‐Rich Multi‐Center Bonding

Factors Controlling b-Elimination Reactions in Group-10 Complexes

Understanding the Reactivity of Endohedral Metallofullerenes: C78 versus Sc3N@C78

Selective C−H and C−C Bond Activation: Electronic Regimes as a Tool for Designing d10MLn Catalysts

Covalency in Resonance-Assisted Halogen Bonds Demonstrated with Cooperativity in N-Halo-Guanine Quartets

2014

Protonation of a Biologically Relevant CuII μ‐Thiolate Complex: Ligand Dissociation or Formation of a Protonated CuI Disulfide Species?

New Concepts for Designing d10‐M(L)nCatalysts: d Regime, s Regime and Intrinsic Bite‐Angle Flexibility

Rationalizing the Structural Variability of the Exocyclic Amino Groups in Nucleobases and Their Metal Complexes: Cytosine and Adenine

Origin of the “endo rule” in Diels–Alder reactions

Controlling the Oxidative Addition of Aryl Halides to Au(I)

2013–2005

In Silico Design of Heteroaromatic Half‐Sandwich RhI Catalysts for Acetylene [2+2+2] Cyclotrimerization: Evidence of a Reverse Indenyl Effect

Nonlinear d10‐ML2 Transition‐Metal Complexes

Type‐I Dyotropic Reactions: Understanding Trends in Barriers

Telomere Structure and Stability: Covalency in Hydrogen Bonds, Not Resonance Assistance, Causes Cooperativity in Guanine Quartets

Nucleophilic Substitution at C, Si and P: How Solvation Affects the Shape of Reaction Profiles

Hypervalent Silicon versus Carbon: Ball‐in‐a‐Box Model

Aromaticity: Molecular‐Orbital Picture of an Intuitive Concept

Ab Initio and DFT Benchmark Study for Nucleophilic Substitution at Carbon (SN2@C) and Silicon (SN2@Si)

©2020 by TheoCheM