M. Albertı́

Aromatic Rings in Chemical and Biological Recognition: Energetics and Structures

Supramolecular Binding Thermodynamics by Dispersion‐Corrected Density Functional Theory

Benzene‐, Pyrrole‐, and Furan‐Containing Diametrically Strapped Calix[4]pyrroles—An Experimental and Theoretical Study of Hydrogen‐Bonding Effects in Chloride Anion Recognition

Electron Sharing and Anion–π Recognition in Molecular Triangular Prisms

Associative Versus Dissociative Mechanisms of Phosphate Monoester Hydrolysis: On the Interpretation of Activation Entropies

The MM/PBSA and MM/GBSA methods to estimate ligand-binding affinities

Molecular Gauge Blocks for Building on the Nanoscale

Gated Electron Sharing Within Dynamic Naphthalene Diimide‐Based Oligorotaxanes

Amino Acid Derivatized Arylenediimides: A Versatile Modular Approach for Functional Molecular Materials

Free Energy, Entropy, and Induced Fit in Host−Guest Recognition:  Calculations with the Second-Generation Mining Minima Algorithm

Functionalization of Graphene: Covalent and Non-Covalent Approaches, Derivatives and Applications

Time-resolved molecular imaging

Folding of Oligoviologens Induced by Radical–Radical Interactions

Interaction of Benzene with Transition Metal Cations: Theoretical Study of Structures, Energies, and IR Spectra

Aromatische Ringe in chemischer und biologischer Erkennung: Energien und Strukturen

Functional π-Gelators and Their Applications

Gated Electron Sharing Within Dynamic Naphthalene Diimide‐Based Oligorotaxanes

Rethinking the term “pi-stacking”

Toward Accurate Microscopic Calculation of Solvation Entropies: Extending the Restraint Release Approach to Studies of Solvation Effects

Evaluating the Accuracy of the Quasiharmonic Approximation

Quantum Scattering Calculations on Chemical Reactions

CF₂H, a Hydrogen Bond Donor

On the Interpretation of the Observed Linear Free Energy Relationship in Phosphate Hydrolysis: A Thorough Computational Study of Phosphate Diester Hydrolysis in Solution

Electron Sharing and Anion–π Recognition in Molecular Triangular Prisms

From Ar Clustering Dynamics to Ar Solvation for Na⁺−Benzene

Ar Solvation Shells in K⁺–HFBz: From Cluster Rearrangement to Solvation Dynamics

Steric and energetic properties of the Cl-–C6H6–Arn heterocluster

Cation−π-Anion Interaction in Alkali Ion−Benzene−Halogen Ion Clusters

A Quasiclassical Trajectory Study of the Multichannel H(1) + H(2)BO → BO + H₂, H(1)BO + H(2), HOB + H Reaction

A reduced dimensionality QM study of the BO+H2→HBO+H reaction: tunneling in polyatomic reactions

Energy mode effectiveness and tunnelling in triatomic reactions: the energy threshold for the Mg+FH→MgF+H reaction