Themed collection Physical Chemistry

This article presents a perspective on thermodynamic characterization of metal nanoparticles by computational chemistry. Topics emphasized include structural stability, phases, phase changes, and free energy functions of aluminum nanoparticles.

This perspective presents various photocatalytic reactions with organic photocatalysts such as acridinium and quinolinium ion derivatives, which upon photoexcitation enable efficient oxygenation, halogenation and C–C bond formation reactions.

A review of experimental and theoretical literature across several fields reinforces the conclusion that the terms “pi-stacking” and “pi–pi interactions” do not accurately describe the forces that drive association between aromatic molecules of the types most commonly studied in chemistry or biology laboratories.

Recent experiments suggest that for certain molecule–surface systems, energy can be transferred between multiple quanta of molecular vibration and a single electron.

The adsorption geometry changes from monopodal on Ag to bipodal on Cu.

Oxidation of [8]cycloparaphenylene afforded a highly delocalized radical cation capable of forming an unusually strong charge-resonance dimer.

Quantum-mechanical scattering calculations are tested against velocity map imaging measurements for inelastic collisions of a polyatomic radical.

The equivalence of conventional and intrinsic specificities of protein–ligand binding if the N- and C-terminus of multiple protein receptors are linked together with one another.

Experimental and computational methods have been employed to probe the strength of the interaction between monosaccharides and a single water molecule in the gas phase.

Ionisation energy surfaces consistently reveal the most reactive sites in aromatic molecules even where established reactivity models fail.

Solvation properties are described by summing over pairwise interactions between discrete contact points on the surfaces of solvent and solute.

A gold-plated Janus micro-swimmer is shepherded towards the target by adaptively turning on and off the photophoretic heating laser in real time while making use of rotational random walk for aligning the swimmer.

Experimental and theoretical studies yield detailed insights into both tunnelling dynamics and mode-specific control through conical intersections in photoexcited thioanisole.

The thermodynamic properties of non-polar liquids suggest that van der Waals interactions are a simple function of molecular surface area.

A pre-reaction van der Waals well enhances reaction of the F + H₂O → HF + OH reaction via stereodynamics.

A distinct difference in the strength of interfacial chemical bonding is observed for graphene overlaid with different transition metals.

Detailed ab initio and DFT analyses of vibronic coupling and magnetic anisotropy of a series of two-coordinate iron(II) complexes are reported.

A six-dimensional quantum dynamics study of dissociative chemisorption of HOD on a rigid Cu(111) surface found strong bond selectivity.

The reaction of Cl atoms with 2,3-dimethylbut-2-ene in solution in CDCl₃ or CCl₄ produces vibrationally hot HCl.

The next step after 8 and 18 electrons, a 32-electron magic number, is discovered in the title isoelectronic series.

A Ru-aqua water oxidation catalyst undergoing a WNA mechanism has been thoroughly investigated by experimental and quantum mechanical methodologies.

The origin of stereoselectivity of NHC-catalyzed annulation reactions of ynals and stable enols was studied with Density Functional Theory and the data suggest that the C–C bond formation is the stereo-determining step.

Screening over 137 000 hypothetical metal–organic frameworks reveals the most promising pore morphologies for Xe/Kr separation.

The mechanism of Pd(0)-catalyzed carbohalogenation of alkenes has been investigated with density functional theory.

We scrutinize the influences of π-linker rigidification upon the optoelectronic features of dye-sensitized solar cells using a cobalt(II/III) redox electrolyte.

Relative probability densities of dye–titania complexes: (a) NKX-2553/TiO₂ and (b) NKX-2554/TiO₂ show direct charge transfer while NKX-2569/TiO₂ shows (c1) indirect as well as (c2) direct charge transfer mechanisms.

Hydroxyl forms a series of unusual 1D and 2D water/hydroxyl structures on Cu(110), adopting different metal sites to create incomplete hydrogen bonding networks that violate the Bernal–Fowler–Pauling ‘ice rules’.

The interfacial charge transfer recombination processes under working conditions that limit the device performance in polymer:CdSe quantum dot bulk heterojunction hybrid solar cells have been measured.

A new formulation of variational transition state theory for reactions of complex molecules with multiple reactants and transition state conformational structures.

A self-consistent state-specific nonequilibrium two-response-time vertical excitation model (VEM) for electronic excitation in solution is presented as a unified treatment of solvatochromic shifts in liquid-phase absorption spectra.

Defects on the TiO₂(110) surface could enhance the photocatalyzed methanol dissociation rate by lowering significantly the photoreaction barrier.

The operation of the anomeric effect has been directly revealed through vibrational spectroscopy, using the solvent itself as a probe, reporting simultaneously on the effect and its role during (micro)solvation.