Themed collection PCCP 2021 Emerging Investigators

Contributor profiles for the Emerging Investigators 2021 themed collection in Physical Chemistry Chemical Physics.

This perspective article presents an overall summary from simple host–guest complexation to advanced supramolecular assemblies.

Perovskite solar cells are the rising star of third-generation photovoltaic technology.

A thorough understanding of the structural relaxation associated to the H-bond dynamics in DESs will provide the necessary framework to interpret the emergence of bulk transport properties from their microscopic counterparts.

The breakdown of the Stokes–Einstein relation in supercooled water can be quantitatively explained using the translational jump-diffusion approach.

This Perspective reviews recent advances in ordered nanoparticle assemblies that are produced on selected substrates, akin to the atomic epitaxy.

The energetics and dynamics of the state-selected dissociation of acetaldehyde cation prepared by one-photon valence shell ionization are studied via a combined experimental and high-level ab initio theoretical approach.

The photoisomerization was studied for truncated phytochrome chromophore models. Addition of functional groups was found to alter the excited state potential energy surface. The isomerization mechanism changes from hula twist to one bond flip.

The elevated value of spin–orbit coupling matrix elements during photoisomerisation of retinal chromophores and their Schiff base analogues.

Topological effects are key in driving nano-bio interface phenomena: the symmetry of the lipid membrane (cubic or lamellar) dictates the interaction mechanism, while nanoparticles shape (sphere or rod) modulates the interaction strength.

Pyrylium frameworks are excellent π–hole donors in solid state, gas and solution environments.

Physicochemical conditions for achieving spontaneous adsorption of graphene oxide sheets at the air–water interface using surfactants are demonstrated, and verified using X-ray reflectivity.

The recent discovery of electromechanical coupling in elastomers showed periodic electrification in phase with rubber stretching but following different electrostatic potential patterns.

Photochemical reactions that produce a detectable change in the spectroscopic properties of organic chromophores can be exploited to harness the principles of Boolean algebra and design molecule-based logic circuits.

We employ equilibrium and non-equilibrium molecular dynamics (MD) simulations for respectively predicting the zero-shear viscosity and the mechanisms dictating the shear-thinning behavior of graphene flake infused epoxy ink.

Structural, solvation and vibrational features of the Ru(II) complex [Ru(dcbpy)₂(NCS)₂]⁴⁻ (N3⁴⁻) in water solution have been investigated through ab initio molecular dynamics with a hybrid explicit/implicit solvation model.

How phenolic compounds interact with biological membranes and alter the menbrane properties.

Several reaction channels, many electronic states, and multiple intersystem crossings: V⁺(H₂O)_n clusters showcase the complexity of transition metal photochemistry.

The low-energy electron-induced reactivity of the antivirotic molecule favipiravir is investigated, with associative and dissociative electron attachment being observed. The dominant associative electron attachment is enhanced upon hydration.

Non-resonant and resonant photoelectron spectroscopy was used to measure electronic structure descriptors for 60 ionic liquids, allowing the development of design rules to predict the electronic structure descriptors for a further 516 ionic liquids.

A novel coarse-grained model for ethyl-imidazolium tetrafluoroborate ionic liquids were developed to study thermotropic phase behaviors of monomeric ionic liquids and to explore ion association structures and ion transport quantities in polymeric ionic liquids with different architectures.

The cis → trans photo-isomerisation of azobenzene, after excitation to the nπ* and ππ* states, is revisited theoretically using non-adiabatic dynamics simulations in order to reproduce and rationalize the experimentally measured quantum yields.

Ultrasmall ligand-protected clusters are prototypical species for evaluating the variation at the bottom of the nanoscale range.

Novel approach for constructing active site-specific linear free energy relationships using the activation strain model.

A wide solid solution based on the lithium imide anti-fluorite structure is demonstrated and related to its energy storage functions.