Cover Gallery | TheoCheM

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Cover Gallery

–––– 2017 ––––

Distortion/Interaction-Activation Strain Model to Analyze Reaction Rates

Das Distortion/Interaction-Activation-Strain-Modell zur Analyse von Reaktionsgeschwindigkeiten

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

Distortion/Interaction-Activation Strain Model to Analyze Reaction

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

2017

2016

–––– 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

–––– 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

The Role of Aromaticity, Hybridization, Electrostatics, and Covalency in Resonance-Assisted Hydrogen Bonds of Adenine–Thymine (AT) Base Pairs and Their Mimics

2014

–––– 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

–––– 2013–2005 ––––