Themed collection Showcasing the Breadth of Physical Chemistry Chemical Physics Research in Canada

The computational determination of geometries and relative binding (or free) energies of ensembles of dimers is important for understanding both their properties and corresponding spectroscopic measurement.

The chemical dynamics of small polaron hopping within oxides is often interpreted through two-site variations on Marcus–Hush theory, while from a physics perspective small polaron hopping is more often approached from Holstein's solid-state formalism.

Polycyclic aromatic fluorophores featuring pyrene and phenanthrene fused through either an imidazo[1,2-a]azepinone or an imidazo[1,2-a]azepinol central ring show diverse molecular properties and fluorescence functions.

We present a comparative analysis of methodologies for studies of wetting behavior of liquid nano-droplets.

Proteins and macromolecules spontaneously assemble into structures, while surface physical and chemical attributes impart their diverse morphologies.

Ion-pairing behavior of Ca²⁺ with representative functional groups of organic inhibitors in aqueous solutions.

This study provides novel experimental and computational data demonstrating a previously unknown energy pathway for the fragmentation of protonated tyrosine.

N/S functionalization of granular activated carbon boosts Cr(VI) removal by integrating adsorption with reduction to Cr(III), offering improved capacity and a safer immobilization pathway.

A new weighted mean-absolute-deviation metric is proposed to provide a more balanced treatment of the GMTKN55 thermochemistry benchmark.

Microdroplets enable photochemical transformations of weakly absorbing organic solutes.

The QD-DFT/MRCI(2) method is used to construct anharmonic vibronic models that are employed to simulate X-ray absorption spectra with very high accuracy.

Photoion mass-selected photoelectron spectra by PEPICO, product matrix factorization, and calculations including open-shell singlet states show disjunct and coupled mechanistic domains in the high-temperature fast pyrolysis of three monoterpenes.

Machine learning is used to screen bimetallic surface alloys, while electronic structure insights enable the design of electrocatalysts with improved activity and selectivity for nitrogen reduction reaction.

The third-order nonlinear optical properties of a series of novel pyrrole-containing compounds were explored.

CH₃SOH, a Cys sulfenic acid model, forms stable complexes with aromatic side chain of Phe, Trp, Tyr and His in the gas phase and water. Complex stability and redox traits depend on medium and geometry, showing how aromatics regulate CysOH reactivity.

Modelling of vacuum deposition of cysteine on Au(111) surfaces reveals a highly stable unconventional zwitterionic state, where the proton is transferred from the thiol to the amino group. The transfer can occur directly or via the carboxylic group.

Stacked ¹H NMR spectra for 6 μL of 1-butanol in 50 mg mL⁻¹ of a gemini surfactant (10-6-10) shows clear differences in the attenuation of the water peak (at 4.70 ppm), some alcohol protons (α-CH₂ at ∼3.5 ppm), and selected surfactant resonances.

Geometry optimization at the B2PLYP and B3LYP levels of theory lead to a dimer with C_2h symmetry. However, both MP2 and rev-DSDPBEP86 calculations lead to a different optimized geometry in which the two DFE monomers are slightly twisted with respect to each other (C₂ symmetry).

An AnBtz-modified TBA aptamer enhances thrombin detection via a unique photobase-driven fluorescence mechanism, outperforming cationic probes that rely on twisted intramolecular charge transfer (TICT) suppression.

Diffuse interstellar bands (DIBs) comprise over 550 celestial absorption features whose molecular carriers remain largely unidentified or contested.

The MACE-OFF23(M) machine-learned potential holds promise for crystal structure prediction of compounds similar to its training data, but not for new or little-sampled functional groups or organic salts.

A predictive computational model to screen for the most efficient photostabilizers across the chemical space in single molecule fluorescence microscopy.

A new family of 48 two-dimensional Janus monolayers with the formula MXY, where M stands for transition metals (Cr, Mo, or W), X represents a group V element (P, As, Sb, or Bi), and Y denotes a halide (F, Cl, Br, or I).

Nitrogen reduction reaction (NRR) on d- and p-block metal nanoclusters reveals key trends in N₂ activation and reduction pathways, offering insights to guide the design of sustainable ammonia electrocatalysts.

Structure and internal dynamics of hexafluoroisopropanol⋯N₂ were uncovered by rotational spectroscopy, aided by spin statistics analyses and ab initio calculations. The data from rotational and vibrational spectra serve as benchmarks for theory.

Thermodynamic perturbation theory (TPT) is a breakthrough in developing an equation of state for systems containing hydrogen bonding.

The metal determines the interface properties for a metal/MoS₂ interface, while it has little influence for a metal/Ca₂N/MoS₂ interface.

The hydrazone form of two azo food dyes, as revealed by NMR with DFT, predominates in solution and solid chitosan films, having important implications for development of these dye-polymer films into light-triggered recyclable bioplastics.

⁹¹Zr solid-state NMR spectroscopy provides rich information regarding the local structure and short-range order about Zr(IV) centers in metal–organic frameworks.

Ligand functionalization leads to enormous ranges of band edge energies of silicanes. The band edge energies can be predicted by empirical functions.

Proton isotropic chemical shift metrics are robust to substantial reduction in GIPAW DFT computational quality. This finding should allow for more efficient NMR crystallography studies.

Two-photon absorption (2PA) properties of BODIPY, BIDIPY, GADIPY, and SBDIPY were investigated using TD-DFT and RI-CC2. Core substitution (Ga, Sb, Bi) has minimal impact on 2PA cross-sections, while extended conjugation significantly enhances them.

The design of advanced metal–organic-framework materials is essential for efficient capture of toxic chemicals such as NH₃, H₂S, NO₂ and SO₂ to prevent their adverse impact on human health and the environment.

Photofragment translational spectroscopy has been used to characterize the energetics and the cross sections for photodissociation of CH₃I and CF₃I adsorbed on thin films of a variety of aromatic molecules, initiated by near-UV light.

The mechanism of inward proton transport in a microbial rhodopsin suggested by solid-state NMR spectroscopy and molecular dynamics simulations.

The conformational dynamics of 1-phenyl-2,2,2-trifluoroethanol⋯water₂ was explored with rotational spectroscopy and extensive theoretical modelling which reveal the interplay of several large amplitude motions including water tunnelling.

Mesoporous silica plays an active role in improving the persistence luminescence properties of sub-5 nm ZnGa₂O₄:Cr³⁺ nanoparticles.

Removal of CO₂ from air is one of the key human challenges in battling global warming.

In this paper, we propose a new two-step strategy for computing ro-vibrational energy levels and wavefunctions of a triatomic molecule and apply it to CO₂.

The application or removal of CO₂ can simultaneously trigger the switching of two different amines, but only if limitations on basicity and concentration are met.

Varying pore entrance geometry reveals up to 100% change in ionic conductance for the transport of Cs⁺ ions in graphene membranes with 3.4 Å pores.

NHC states on two reactive metal surfaces.

Modeling isomers of C₁₀H₁₆ and carbocationic rearrangements of C₁₀H₁₅⁺ using the variational quantum eigensolver algorithm and quantum state tomography correction.

Broadening of intramolecular charge-transfer excited-state absorption of 3CzClIPN in aromatic solvents: a local probe of the medium's polarity.

Perovskenes: a novel family of high-stability two-dimensional perovskite-type monolayer materials with predicted electronic, optical, and thermoelectric properties predicted via first-principles calculations.

We present a new approach to monitoring mechanochemical transformations, using a magnetic resonance (MR) method in which relaxation time correlation maps are used to follow the formation of metal–organic frameworks (MOFs) Zn-MOF-74 and ZIF-8.