Themed collection PCCP 2021 Emerging Investigators
Physical Chemistry Chemical Physics profiles: contributors to the Emerging Investigators 2021 issue
Contributor profiles for the Emerging Investigators 2021 themed collection in Physical Chemistry Chemical Physics.
An overview from simple host–guest systems to progressively complex supramolecular assemblies
This perspective article presents an overall summary from simple host–guest complexation to advanced supramolecular assemblies.
Challenges in tin perovskite solar cells
Perovskite solar cells are the rising star of third-generation photovoltaic technology.
Can the microscopic and macroscopic transport phenomena in deep eutectic solvents be reconciled?
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.
Breakdown of the Stokes–Einstein relation in supercooled water: the jump-diffusion perspective
The breakdown of the Stokes–Einstein relation in supercooled water can be quantitatively explained using the translational jump-diffusion approach.
Building ordered nanoparticle assemblies inspired by atomic epitaxy
This Perspective reviews recent advances in ordered nanoparticle assemblies that are produced on selected substrates, akin to the atomic epitaxy.
Photoisomerization of phytochrome chromophore models: an XMS-CASPT2 study
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 involvement of triplet states in the isomerization of retinaloids
The elevated value of spin–orbit coupling matrix elements during photoisomerisation of retinal chromophores and their Schiff base analogues.
Interaction of nanoparticles with lipid films: the role of symmetry and shape anisotropy
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.
Unveiling the role of pyrylium frameworks on π-stacking interactions: a combined ab initio and experimental study
Pyrylium frameworks are excellent π–hole donors in solid state, gas and solution environments.
Spontaneous surface adsorption of aqueous graphene oxide by synergy with surfactants
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.
Electromechanical coupling in elastomers: a correlation between electrostatic potential and fatigue failure
The recent discovery of electromechanical coupling in elastomers showed periodic electrification in phase with rubber stretching but following different electrostatic potential patterns.
Design and engineering of a dual-mode absorption/emission molecular switch for all-optical encryption
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.
Atomistic explorations of mechanisms dictating the shear thinning behavior and 3D printability of graphene flake infused epoxy inks
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.
Direct observation of the solvent organization and nuclear vibrations of [Ru(dcbpy)2(NCS)2]4−, [dcbpy = (4,4′-dicarboxy-2,2′-bipyridine)], via ab initio molecular dynamics
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.
Phenolic compounds alter the ion permeability of phospholipid bilayers via specific lipid interactions
How phenolic compounds interact with biological membranes and alter the menbrane properties.
Photochemistry and UV/vis spectroscopy of hydrated vanadium cations, V+(H2O)n, n = 1–41, a model system for photochemical hydrogen evolution
Several reaction channels, many electronic states, and multiple intersystem crossings: V+(H2O)n clusters showcase the complexity of transition metal photochemistry.
Electron attachment to isolated and microhydrated favipiravir
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.
Experimental measurement and prediction of ionic liquid ionisation energies
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.
Coarse-grained simulations of ionic liquid materials: from monomeric ionic liquids to ionic liquid crystals and polymeric 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.
cis → trans photoisomerisation of azobenzene: a fresh theoretical look
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.
Evaluation of ultrasmall coinage metal M13(dppe)6 M = Cu, Ag, and Au clusters. Bonding, structural and optical properties from relativistic DFT calculations
Ultrasmall ligand-protected clusters are prototypical species for evaluating the variation at the bottom of the nanoscale range.
A framework for constructing linear free energy relationships to design molecular transition metal catalysts
Novel approach for constructing active site-specific linear free energy relationships using the activation strain model.
Compositional flexibility in Li–N–H materials: implications for ammonia catalysis and hydrogen storage
A wide solid solution based on the lithium imide anti-fluorite structure is demonstrated and related to its energy storage functions.
About this collection
We are delighted to introduce the 2021 PCCP Emerging Investigators themed collection, which highlights the excellent research being carried out by early career researchers in physical chemistry, chemical physics and biophysical chemistry.
Join us in celebrating their contributions!
New articles will be added to this collection as they are published.