Themed collection Highlighting Canadian research in PCCP

Coarse graining techniques enable modelling and simulations of complex biological systems.

Electron spin orientation in collisions of cold polar molecules can be controlled by superimposed electric and magnetic fields, changing the symmetry of intermolecular interactions.

Quantum dots and fluorescence correlation spectroscopy: Autocorrelation decays at high excitation rates (blue) show evidence of blinking.

Solid-state NMR and GIPAW DFT calculations reveal the pronounced sensitivity of ^79/81Br and ²⁵Mg quadrupolar coupling constants to subtle aspects of solid state structure.

Evidence for the existence of supercooled liquid ethane aerosols is found in experimental studies that mimic the conditions in Titan’s atmosphere.

Ultrahigh-field and fast MAS ¹H NMR of calixarene complexes show significant complexation-induced chemical shifts that can be used for structure determination.

The degree of oxidation of secondary organic aerosol has less effect on droplet activation than previously anticipated.

The recently introduced direct enhancement of integer spin magnetization (DEISM) method allows static ¹⁴N solid-state NMR spectra to be acquired relatively quickly at intermediate field strengths.

At low surface tensions an increase in cholesterol concentrations leads to formation of a liquid-condensed phase with low area compressibility.

Combined NMR measurements and first-principles calculations of scalar ²⁹Si–O–²⁹Si couplings open new opportunities for framework-structure refinements of zeolites.

Acid dissociation occurs in the surface zone at an air–water interface via the formation of “solvation clusters” of 3–4 water molecules.

An electronic density-based index is used to study both the regioselectivity and the stereoselectivity of Diels–Alder reactions.

Vibrational spectroscopy of CO bound to small metal clusters in the gas phase reveals characteristic differences in the CO binding geometries for Ni, Pd, and Pt.

Charge- and radical-induced fragmentations of Cu(II)-containing complexes of aromatic amino acid are studied by mass spectrometry and density functional theory.

We use hydrophilic and amphiphilic peptides as models for understanding hydration dynamics near chemically heterogeneous protein surfaces.

Electron hydration dynamics remains very controversial. We reveal that these controversies are to a great extent due to the universal existence of a coherence spike in pump–probe spectroscopic kinetics traces.

Fits to ab initio interaction energies yield analytic two- and three-dimensional potential-energy surfaces for CO₂–He whose predicted microwave and infrared spectra are compared with experiment.

The MP2/6-31G*(0.25) stacking interactions were investigated between the aromatic amino acids and ten common methylated nucleobases.

PM-IRRAS demonstrated that adsorption of fibrinogen on a biomedical-grade stainless steel surface results in significant changes in secondary structure of the protein.

Reanalysis of an N₂O dimer torsional combination band gives a band origin which is 1.53 cm⁻¹ higher than previously reported.

Exchange coupling for a set of ten tetrathiafulvalene (TTF) and verdazyl diradicals connected by different linkers are investigated using DFT methods.

The Mo shielding and nuclear quadrupolar interactions are characterized for solid molybdate salts using ⁹⁵Mo NMR at high magnetic fields.

Relative energies are: Captodative < Distonic-S < Distonic-C (SH₂) < Distonic-C < Canonical < Carboxy (COO˙).

The observation of chirality transfer from chiral solute to water solvent in VCD spectra opens a new spectral window to probe the solvent effect.

Hydrogen-bonding and stacking binding strengths of hypoxanthine, a potential universal nucleobase, were compared using a variety of computational methodologies.