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Themed collection PCCP Emerging Investigators

27 items
Open Access Perspective

Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid–liquid interfaces

Understanding microscopic mechanism of multi-electron multi-proton transfer reactions at complexed systems is important for advancing electrochemistry-oriented science in the 21st century.

Graphical abstract: Advances and challenges for experiment and theory for multi-electron multi-proton transfer at electrified solid–liquid interfaces
From the themed collection: PCCP Emerging Investigators
Perspective

Theoretical model for predicting thermoelectric properties of tin chalcogenides

Accelerated prediction of thermoelectric properties by a simple theoretical modelling.

Graphical abstract: Theoretical model for predicting thermoelectric properties of tin chalcogenides
From the themed collection: 2020 PCCP HOT Articles
Perspective

Orientational ordering in heteroepitaxial water ice on metal surfaces

Sum frequency generation spectroscopy uncovers the orientational ordering in crystalline ice films of water grown on Pt(111) and Rh(111).

Graphical abstract: Orientational ordering in heteroepitaxial water ice on metal surfaces
From the themed collection: 2020 PCCP HOT Articles
Perspective

Enzyme-based optical biosensors for organophosphate class of pesticide detection

A systematic review of enzyme based optical detection schemes for the detection and analysis of organophosphate pesticides has been presented.

Graphical abstract: Enzyme-based optical biosensors for organophosphate class of pesticide detection
From the themed collection: PCCP Emerging Investigators
Open Access Perspective

Towards sustainable and efficient p-type metal oxide semiconductor materials in dye-sensitised photocathodes for solar energy conversion

In order to meet the ever-growing global energy demand for affordable and clean energy, it is essential to provide this energy by renewable resources and consider the eco-efficiency of the production and abundance of the utilised materials.

Graphical abstract: Towards sustainable and efficient p-type metal oxide semiconductor materials in dye-sensitised photocathodes for solar energy conversion
From the themed collection: PCCP Emerging Investigators
Perspective

Quantum electrocatalysts: theoretical picture, electrochemical kinetic isotope effect analysis, and conjecture to understand microscopic mechanisms

The fundamental aspects of quantum electrocatalysts are discussed together with the newly developed electrochemical kinetic isotope effect (EC-KIE) approach.

Graphical abstract: Quantum electrocatalysts: theoretical picture, electrochemical kinetic isotope effect analysis, and conjecture to understand microscopic mechanisms
From the themed collection: PCCP Emerging Investigators
Perspective

Cold and controlled chemical reaction dynamics

State-to-state chemical reaction dynamics, with complete control over the reaction parameters, offers unparalleled insight into fundamental reactivity.

Graphical abstract: Cold and controlled chemical reaction dynamics
From the themed collection: PCCP Emerging Investigators
Perspective

A new horizon for vibrational circular dichroism spectroscopy: a challenge for supramolecular chirality

The development of the solid state and time-step VCD methods opened a new horizon to reveal the mechanism of chirality amplification from microscopic to supramolecular scales.

Graphical abstract: A new horizon for vibrational circular dichroism spectroscopy: a challenge for supramolecular chirality
From the themed collection: PCCP Emerging Investigators
Perspective

Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives

Breaking the OH–OOH scaling relation does not necessarily enhance water splitting electrocatalysis. Seeking “electrocatalytic symmetry” is a suitable alternative.

Graphical abstract: Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives
From the themed collection: 2020 PCCP HOT Articles
Communication

A rotational study of the AlaAla dipeptide

Herein, we present the first rotational study of the AlaAla dipeptide, brought into the gas phase by laser ablation.

Graphical abstract: A rotational study of the AlaAla dipeptide
From the themed collection: PCCP Emerging Investigators
Paper

Elucidation of distinct fluorescence and room-temperature phosphorescence of organic polymorphs from benzophenone–borate derivatives

The RTP property of polymorphisms present the different emission derive from the same molecule embed in different intermolecular packings.

Graphical abstract: Elucidation of distinct fluorescence and room-temperature phosphorescence of organic polymorphs from benzophenone–borate derivatives
From the themed collection: PCCP Emerging Investigators
Paper

Benchmarking a new segmented K-band chirped-pulse microwave spectrometer and its application to the conformationally rich amino alcohol isoleucinol

Isoleucinol, a potential precursor to the essential α-amino acid isoleucine, has been studied using microwave spectroscopy from 2–26 GHz, with the measurements between 18–26 GHz taking place on a newly designed spectrometer.

Graphical abstract: Benchmarking a new segmented K-band chirped-pulse microwave spectrometer and its application to the conformationally rich amino alcohol isoleucinol
From the themed collection: PCCP Emerging Investigators
Paper

The one-electron self-interaction error in 74 density functional approximations: a case study on hydrogenic mono- and dinuclear systems

The one-electron self-interaction error (SIE) is analysed for 74 Density Functional Theory (DFT) approximations in a series of novel one-electron model systems revealing new aspects of the SIE that should be considered in future DFT developments.

Graphical abstract: The one-electron self-interaction error in 74 density functional approximations: a case study on hydrogenic mono- and dinuclear systems
From the themed collection: 2020 PCCP HOT Articles
Paper

Improving phase-transfer catalysis by enhancing non-covalent interactions

A theoretical study of the interactions established between an alkaloid quinine-derived PTC and different anions of interest was performed. Ion pairing competes with an intermolecular hydrogen bond between the PT counteranion and potential HB donors.

Graphical abstract: Improving phase-transfer catalysis by enhancing non-covalent interactions
From the themed collection: PCCP Emerging Investigators
Open Access Paper

A molecular perspective on Tully models for nonadiabatic dynamics

We present a series of standardized molecular tests for nonadiabatic dynamics, reminiscent of the one-dimensional Tully models proposed in 1990.

Graphical abstract: A molecular perspective on Tully models for nonadiabatic dynamics
From the themed collection: 2020 PCCP HOT Articles
Paper

Statistical field theory of ion–molecular solutions

Schematic representation of the multipolar molecule surrounded by salt ions in a dielectric solvent medium.

Graphical abstract: Statistical field theory of ion–molecular solutions
From the themed collection: PCCP Emerging Investigators
Paper

Strong stretching theory for pH-responsive polyelectrolyte brushes in large salt concentrations

In this paper, we develop a theory for describing the thermodynamics, configuration, and electrostatics of strongly-stretched, pH-responsive polyelectrolyte (PE) brushes in the presence of large salt concentrations.

Graphical abstract: Strong stretching theory for pH-responsive polyelectrolyte brushes in large salt concentrations
From the themed collection: PCCP Emerging Investigators
Open Access Paper

The impact of reaction rate on the formation of flow-driven confined precipitate patterns

The evolution of different confined precipitation patterns is determined by the ratio of the chemical and hydrodynamic time scales.

Graphical abstract: The impact of reaction rate on the formation of flow-driven confined precipitate patterns
From the themed collection: PCCP Emerging Investigators
Paper

Wetting state transition of a liquid gallium drop at the nanoscale

Wetting state transition regulated by surface roughness has increasing importance for its wide applications.

Graphical abstract: Wetting state transition of a liquid gallium drop at the nanoscale
From the themed collection: PCCP Emerging Investigators
Paper

Mixed uranyl and neptunyl cation–cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions

We present a quantum-chemical study of mixed CCI clusters, their structures, energetic stability, and nuclear quadrupole interactions.

Graphical abstract: Mixed uranyl and neptunyl cation–cation interaction-driven clusters: structures, energetic stability, and nuclear quadrupole interactions
From the themed collection: PCCP Emerging Investigators
Paper

Direct imaging of direction-controlled molecular rotational wave packets created by a polarization-skewed double-pulse

High-resolution molecular movies of direction-controlled rotational wave packets are reported, providing insights into the creation process and detailed dynamics of wave packets.

Graphical abstract: Direct imaging of direction-controlled molecular rotational wave packets created by a polarization-skewed double-pulse
From the themed collection: PCCP Emerging Investigators
Open Access Paper

The modifying effect of supramolecular gel fibres on the diffusion of paracetamol and ibuprofen sodium on the picosecond timescale

Quasi-elastic neutron spectroscopy reveals that model drug molecules diffuse faster in a supramolecular gel than in solution.

Graphical abstract: The modifying effect of supramolecular gel fibres on the diffusion of paracetamol and ibuprofen sodium on the picosecond timescale
From the themed collection: PCCP Emerging Investigators
Paper

Computational insights into the strain effect on the electrocatalytic reduction of CO2 to CO on Pd surfaces

Electroreduction of CO2 to CO was investigated using DFT and microkinetic modeling on strained Pd surfaces with adsorbate–adsorbate interactions included.

Graphical abstract: Computational insights into the strain effect on the electrocatalytic reduction of CO2 to CO on Pd surfaces
From the themed collection: PCCP Emerging Investigators
Paper

Insulin-induced conformational transition of fluorescent copolymers: a perspective of self-assembly between protein and micellar solutions of smart copolymers

Synthesizing and understanding phase transition behavior of novel block copolymers is very crucial for fabricating next generation of smart materials with foreseeable applications.

Graphical abstract: Insulin-induced conformational transition of fluorescent copolymers: a perspective of self-assembly between protein and micellar solutions of smart copolymers
From the themed collection: PCCP Emerging Investigators
Paper

Effect of the supramolecular interactions on the nanostructure of halloysite/biopolymer hybrids: a comprehensive study by SANS, fluorescence correlation spectroscopy and electric birefringence

Supramolecular interactions affect the nanostructure of composites based on halloysite nanotubes and differently charged biopolymers.

Graphical abstract: Effect of the supramolecular interactions on the nanostructure of halloysite/biopolymer hybrids: a comprehensive study by SANS, fluorescence correlation spectroscopy and electric birefringence
From the themed collection: PCCP Emerging Investigators
Paper

Understanding molecular surface doping of large bandgap organic semiconductors and overcoming the contact/access resistance in organic field-effect transistors

Performance improvement of large bandgap organic semiconductor transistors by surface-doping through a trap filling process.

Graphical abstract: Understanding molecular surface doping of large bandgap organic semiconductors and overcoming the contact/access resistance in organic field-effect transistors
From the themed collection: PCCP Emerging Investigators
Paper

Mechanistic study of hydrazine decomposition on Ir(111)

Theory–experiment evidence of continuous hydrogen generation upon N–N splitting and NH2 assisted dehydrogenation of N2H4 catalysed by metallic Ir(111) catalyst.

Graphical abstract: Mechanistic study of hydrazine decomposition on Ir(111)
From the themed collection: PCCP Emerging Investigators
27 items

About this collection

We are delighted to introduce the inaugural 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.

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