Jump to main content
Jump to site search

Themed collection Highlighting Canadian research in PCCP

25 articles
Perspective

Multiscale modeling of emergent materials: biological and soft matter

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

Graphical abstract: Multiscale modeling of emergent materials: biological and soft matter
Perspective

Cold controlled chemistry

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

Graphical abstract: Cold controlled chemistry
From the themed collection: Highlighting Canadian research in PCCP
Invited Article

Fluorescence correlation spectroscopy using quantum dots: advances, challenges and opportunities

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

Graphical abstract: Fluorescence correlation spectroscopy using quantum dots: advances, challenges and opportunities
From the themed collection: Highlighting Canadian research in PCCP
Communication

Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr2

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.

Graphical abstract: Crystallographic structure refinement with quadrupolar nuclei: a combined solid-state NMR and GIPAW DFT example using MgBr2
From the themed collection: Highlighting Canadian research in PCCP
Communication

Evidence for the existence of supercooled ethane droplets under conditions prevalent in Titan’s atmosphere

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

Graphical abstract: Evidence for the existence of supercooled ethane droplets under conditions prevalent in Titan’s atmosphere
From the themed collection: Highlighting Canadian research in PCCP
Communication

NMR crystallography of p-tert-butylcalix[4]arene host–guest complexes using 1H complexation-induced chemical shifts

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

Graphical abstract: NMR crystallography of p-tert-butylcalix[4]arene host–guest complexes using 1H complexation-induced chemical shifts
From the themed collection: Highlighting Canadian research in PCCP
Paper

Influence of gas-to-particle partitioning on the hygroscopic and droplet activation behaviour of α-pinene secondary organic aerosol

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

Graphical abstract: Influence of gas-to-particle partitioning on the hygroscopic and droplet activation behaviour of α-pinene secondary organic aerosol
From the themed collection: Physical chemistry of aerosols
Paper

Static solid-state 14N NMR and computational studies of nitrogen EFG tensors in some crystalline amino acids

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.

Graphical abstract: Static solid-state 14N NMR and computational studies of nitrogen EFG tensors in some crystalline amino acids
From the themed collection: Solid-state NMR spectroscopy
Paper

Molecular dynamics study of the effect of cholesterol on the properties of lipid monolayers at low surface tensions

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

Graphical abstract: Molecular dynamics study of the effect of cholesterol on the properties of lipid monolayers at low surface tensions
Paper

Probing local structures of siliceous zeolite frameworks by solid-state NMR and first-principles calculations of 29Si–O–29Si scalar couplings

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

Graphical abstract: Probing local structures of siliceous zeolite frameworks by solid-state NMR and first-principles calculations of 29Si–O–29Si scalar couplings
From the themed collection: Highlighting Canadian research in PCCP
Paper

Where does acid hydrolysis take place?

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

Graphical abstract: Where does acid hydrolysis take place?
From the themed collection: Highlighting Canadian research in PCCP
Paper

Rationalization of Diels–Alder reactions through the use of the dual reactivity descriptor Δf(r)

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

Graphical abstract: Rationalization of Diels–Alder reactions through the use of the dual reactivity descriptor Δf(r)
From the themed collection: Highlighting Canadian research in PCCP
Paper

The adsorption of CO on group 10 (Ni, Pd, Pt) transition-metal clusters

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.

Graphical abstract: The adsorption of CO on group 10 (Ni, Pd, Pt) transition-metal clusters
From the themed collection: Highlighting Canadian research in PCCP
Paper

Dissociations of copper(II)-containing complexes of aromatic amino acids: radical cations of tryptophan, tyrosine, and phenylalanine

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

Graphical abstract: Dissociations of copper(ii)-containing complexes of aromatic amino acids: radical cations of tryptophan, tyrosine, and phenylalanine
From the themed collection: Highlighting Canadian research in PCCP
Paper

Aqueous peptides as experimental models for hydration water dynamics near protein surfaces

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

Graphical abstract: Aqueous peptides as experimental models for hydration water dynamics near protein surfaces
From the themed collection: Water at interfaces
Paper

On the lifetimes and physical nature of incompletely relaxed electrons in liquid water

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.

Graphical abstract: On the lifetimes and physical nature of incompletely relaxed electrons in liquid water
From the themed collection: Highlighting Canadian research in PCCP
Paper

Analytic three-dimensional ‘MLR’ potential energy surface for CO2–He, and its predicted microwave and infrared spectra

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.

Graphical abstract: Analytic three-dimensional ‘MLR’ potential energy surface for CO2–He, and its predicted microwave and infrared spectra
From the themed collection: Highlighting Canadian research in PCCP
Paper

Computational comparison of the stacking interactions between the aromatic amino acids and the natural or (cationic) methylated nucleobases

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

Graphical abstract: Computational comparison of the stacking interactions between the aromatic amino acids and the natural or (cationic) methylated nucleobases
From the themed collection: Stacking interactions
Paper

Adsorption of fibrinogen on a biomedical-grade stainless steel 316LVM surface: a PM-IRRAS study of the adsorption thermodynamics, kinetics and secondary structure changes

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

Graphical abstract: Adsorption of fibrinogen on a biomedical-grade stainless steel 316LVM surface: a PM-IRRAS study of the adsorption thermodynamics, kinetics and secondary structure changes
From the themed collection: Highlighting Canadian research in PCCP
Paper

Measurement and revised analysis of the torsional combination band of the nonpolar N2O dimer at 2249 cm−1

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

Graphical abstract: Measurement and revised analysis of the torsional combination band of the nonpolar N2O dimer at 2249 cm−1
From the themed collection: Highlighting Canadian research in PCCP
Paper

Towards understanding of magnetic interactions within a series of tetrathiafulvalene–π conjugated-verdazyl diradical cation system: a density functional theory study

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

Graphical abstract: Towards understanding of magnetic interactions within a series of tetrathiafulvalene–π conjugated-verdazyl diradical cation system: a density functional theory study
From the themed collection: Highlighting Canadian research in PCCP
Paper

Molybdenum magnetic shielding and quadrupolar tensors for a series of molybdate salts: a solid-state 95Mo NMR study

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

Graphical abstract: Molybdenum magnetic shielding and quadrupolar tensors for a series of molybdate salts: a solid-state 95Mo NMR study
From the themed collection: Highlighting Canadian research in PCCP
Paper

The cysteine radical cation: structures and fragmentation pathways

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

Graphical abstract: The cysteine radical cation: structures and fragmentation pathways
From the themed collection: Highlighting Canadian research in PCCP
Paper

Chirality transfer through hydrogen-bonding: Experimental and ab initio analyses of vibrational circular dichroism spectra of methyl lactate in water

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

Graphical abstract: Chirality transfer through hydrogen-bonding: Experimental and ab initio analyses of vibrational circular dichroism spectra of methyl lactate in water
From the themed collection: Highlighting Canadian research in PCCP
Paper

A computational characterization of the hydrogen-bonding and stacking interactions of hypoxanthine

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

Graphical abstract: A computational characterization of the hydrogen-bonding and stacking interactions of hypoxanthine
From the themed collection: Highlighting Canadian research in PCCP
25 articles

About this collection

PCCP is delighted to announce that the Canadian Society for Chemistry (CSC) is now one of its co-owner societies.

Our partnership with CSC now brings the total number of PCCP owner societies to 17, which includes chemical societies from across the globe.

To celebrate this new partnership, we have created a collection of 25 top cited articles from authors based in Canada to showcase some of the great Canadian research published in PCCP. You can read the articles for free now!

Spotlight

Advertisements