Linking molecules to metal surfaces with covalent bonds
Covalent linkage between organic species and metal electrodes is appealing for constructing robust and highly-conducting molecular junctions.
Asymmetries in elliptic cyclic voltammograms of strongly-adsorbed redox couples: kinetics or thermodynamics?
Lateral interactions and quasireversible kinetics in strongly-adsorbed redox couples lead to asymmetries in elliptic cyclic voltammograms.
Paper
Excess entropy scaling explains the enhanced dynamics of the ionic liquid 1-ethyl-3-methylimidazolium chloride in external electric fields
Excess entropy scaling relationship describes ionic liquid dynamics across temperature ranges and electric fields by considering configurational–translational structural correlations.
Unlocking feature-rich properties of carbon-substituted germanene nanoribbons
Exploring the role of counterions in the electrochromic performance of redox-active viologen
Electrochromic devices employing benzyl viologen demonstrate clear counterion-dependent behavior, allowing a systematic assessment of performance parameters such as cycling stability and coloration efficiency.
Characterizing the conformational ensemble of PROTAC degraders in solutions via atomistic simulations
We develop an advanced atomistic simulation methodology to investigate the conformational behavior of PROTACs using parallel bias metadynamics, allowing for insight into their solvent-dependent conformational ensembles and chameleonic behavior.
Paper
Bandgap engineering of SrZrS3 chalcogenide perovskite via substitutional doping for photovoltaic applications: a first-principles DFT study
Strontium zirconium sulfide (SrZrS3) is an attractive chalcogenide perovskite material for photovoltaic (PV) applications due to its excellent optoelectronic properties, high chemical and moisture stability, and non-toxicity.
Reversible thermochromism in violet-phase polydiacetylene derivatives triggered by ultraviolet photopolymerization
A TPE-functionalized diacetylene monomer undergoes photopolymerization to form violet-phase PDA under 254 nm UV. The resulting polydiacetylene exhibits reversible violet-to-red thermochromism at 69 °C.
Paper
Mechanisms underlying the freezing and melting behavior of water confined in silica nanopores as a function of pore size and pore filling
Uncovering the mechanisms of freezing and melting behavior in nanoconfined fluids can unlock fundamental insights into the fate and transport of fluids in soils present in cold climates.
Paper
Delayed photoisomerisation of the trans-PSB3 retinal toy model using on-the-fly quantum dynamics
The photoisomerisation process in the PSB3 model system was studied with the DD-vMCG method in full dimensionality on potential energy surfaces computed on-the-fly using the SA(2)-CAS(6,6)SCF/6-31G electronic structure method.
Are high-Z′ polymorphs metastable? Insight from pharmaceutical polymorphs
Accurate estimation of lattice cohesive energies enables a critical evaluation of the commonly assumed symmetry (Z′)–stability relationship in pharmaceutical polymorphs.
Paper
Accelerated carbon dioxide mineralization and polymorphic control facilitated by nonthermal plasma bubbles
Underwater plasma discharges accelerated carbon capture and mineralization.
Paper
DNA hairpin base-flipping dynamics drives APOBEC3A recognition and selectivity
We identify physical characteristics of hairpin loop sequences which drive base-flipping for binding to APOBEC3A.
About this collection
We are delighted to introduce the 2025 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.