Multiscale modeling of emergent materials: biological and soft matter
Coarse graining techniques enable modelling and simulations of complex biological systems.
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.
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.
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.
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.
crystallography of p-tert-butylcalixarene 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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
On the lifetimes and physical nature of incompletely relaxed electrons in liquid
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.
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.
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.
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.
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.
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.
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.
cysteine radical cation: structures and fragmentation pathways
Relative energies are: Captodative < Distonic-S < Distonic-C (SH2) < Distonic-C < Canonical < Carboxy (COO˙).
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.
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.
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!