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Themed collection 2017 PCCP HOT Articles

284 articles - Showing page 1 of 5
Perspective

Unveiling universal trends for the energy level alignment in organic/oxide interfaces

Organic/oxide interfaces exhibit an energy-level-alignment universal behaviour when a bias is applied. Coulomb-blockade regime is ruled by the organic electronegativity.

Graphical abstract: Unveiling universal trends for the energy level alignment in organic/oxide interfaces
From the themed collection: 2017 PCCP HOT Articles
Perspective

SAXS on a chip: from dynamics of phase transitions to alignment phenomena at interfaces studied with microfluidic devices

Microfluidic devices allow actuation on the microscale, while in situ SAXS allows visualization of these effects in relevant systems.

Graphical abstract: SAXS on a chip: from dynamics of phase transitions to alignment phenomena at interfaces studied with microfluidic devices
From the themed collection: 2017 PCCP HOT Articles
Perspective

Solid surface vs. liquid surface: nanoarchitectonics, molecular machines, and DNA origami

Comparisons of science and technology between these solid and liquid surfaces would be a good navigation for current-to-future developments.

Graphical abstract: Solid surface vs. liquid surface: nanoarchitectonics, molecular machines, and DNA origami
From the themed collection: 2017 PCCP HOT Articles
Perspective

Self-thermophoretic motion of controlled assembled micro-/nanomotors

Controlled assembled micro-/nanomotors are driven in fluid by near infrared light. The behaviour and mechanism of self-thermophoretic motion are reviewed.

Graphical abstract: Self-thermophoretic motion of controlled assembled micro-/nanomotors
From the themed collection: 2017 PCCP HOT Articles
Perspective

From force curves to surface nanomechanical properties

Surface science, which spans the fields of chemistry, physics, biology and materials science, requires information to be obtained on the local properties and property variations across a surface.

Graphical abstract: From force curves to surface nanomechanical properties
From the themed collection: 2017 PCCP HOT Articles
Perspective

Colloidal diffusion in confined geometries

Colloidal diffusion in confined geometries is analysed at the level of anisotropic pair densities.

Graphical abstract: Colloidal diffusion in confined geometries
From the themed collection: 2017 PCCP HOT Articles
Perspective

Unifying hydrotropy under Gibbs phase rule

A rational approach, aiming at constructing a unified theory of hydrotropy, will be presented based upon the first principles of statistical thermodynamics.

Graphical abstract: Unifying hydrotropy under Gibbs phase rule
From the themed collection: 2017 PCCP HOT Articles
Perspective

Multiscale simulations for understanding the evolution and mechanism of hierarchical peptide self-assembly

Multiscale molecular simulations that combine and systematically link several hierarchies can provide insights into the evolution and dynamics of hierarchical peptide self-assembly from the molecular level to the mesoscale.

Graphical abstract: Multiscale simulations for understanding the evolution and mechanism of hierarchical peptide self-assembly
From the themed collection: 2017 PCCP HOT Articles
Open Access Perspective

Near-infrared photochemistry at interfaces based on upconverting nanoparticles

We review near-infrared photochemistry at interfaces based on upconverting nanoparticles, highlight its potential applications, and discuss the challenges.

Graphical abstract: Near-infrared photochemistry at interfaces based on upconverting nanoparticles
From the themed collection: 2017 PCCP HOT Articles
Perspective

The generalized maximum hardness principle revisited and applied to atoms and molecules

Part 1 of this duology is devoted to isolated atoms and molecules, and to chemical reactions between them; we introduce here basic concepts beyond the Generalized Maximum Hardness Principle, and the corresponding Minimum Polarizability Principle, and we illustrate applicability of both principles to a broad range of chemical phenomena and distinct systems in the gas phase.

Graphical abstract: The generalized maximum hardness principle revisited and applied to atoms and molecules
From the themed collection: 2017 PCCP HOT Articles
Open Access Perspective

Limiting the valence: advancements and new perspectives on patchy colloids, soft functionalized nanoparticles and biomolecules

Artistic representation of limited valance units consisting of a soft core (in blue) and a small number of flexible bonding patches (in orange).

Graphical abstract: Limiting the valence: advancements and new perspectives on patchy colloids, soft functionalized nanoparticles and biomolecules
From the themed collection: 2017 PCCP HOT Articles
Perspective

Vibronic coupling in organic semiconductors for photovoltaics

Ultrafast two-dimensional electronic spectroscopy reveals vibronically-assisted coherent charge transport and separation in organic materials and opens up new perspectives for artificial light-to-current conversion.

Graphical abstract: Vibronic coupling in organic semiconductors for photovoltaics
From the themed collection: 2017 PCCP HOT Articles
Open Access Perspective

Carbon nitrides: synthesis and characterization of a new class of functional materials

We examine the characterization of carbon nitrides and provide a perspective on their functional properties as next-generation materials.

Graphical abstract: Carbon nitrides: synthesis and characterization of a new class of functional materials
From the themed collection: 2017 PCCP HOT Articles
Perspective

Azaporphyrin phosphorus(V) complexes: synthesis, structure, and modification of optical properties

Azaporphyrinoids, such as phthalocyanines (Pcs), tetraazaporphyrins (TAPs), and tetrabenzotriazacorroles (TBCs), are some of the most well-known and successful artificial dyes and pigments in modern material chemistry.

Graphical abstract: Azaporphyrin phosphorus(v) complexes: synthesis, structure, and modification of optical properties
From the themed collection: 2017 PCCP HOT Articles
Perspective

Tetrel, pnictogen and chalcogen bonds identified in the gas phase before they had names: a systematic look at non-covalent interactions

Tetrel, pnictogen and chalcogen-bonded complexes: old bonds but new names.

Graphical abstract: Tetrel, pnictogen and chalcogen bonds identified in the gas phase before they had names: a systematic look at non-covalent interactions
From the themed collection: 2017 PCCP HOT Articles
Perspective

Molecular electron acceptors for efficient fullerene-free organic solar cells

Small molecule electron acceptors pairing with wide bandgap or narrow bandgap electron donors are reviewed and discussed for fullerene-free organic solar cells.

Graphical abstract: Molecular electron acceptors for efficient fullerene-free organic solar cells
From the themed collection: 2017 PCCP HOT Articles
Communication

Sibling rivalry: intrinsic luminescence from two xanthene dye monoanions, resorufin and fluorescein, provides evidence for excited-state proton transfer in the latter

Excited-state proton transfer in gas-phase fluorescein monoanions results in a broad, featureless emission band and a large Stokes shift compared to resorufin, which shares the same xanthene core structure.

Graphical abstract: Sibling rivalry: intrinsic luminescence from two xanthene dye monoanions, resorufin and fluorescein, provides evidence for excited-state proton transfer in the latter
From the themed collection: 2017 PCCP HOT Articles
Communication

Defocused dark-field orientation imaging of single gold microrods on synthetic membranes

Defocused scattering patterns allowed us to resolve both in-plane and out-of-plane angles of single AuMRs.

Graphical abstract: Defocused dark-field orientation imaging of single gold microrods on synthetic membranes
From the themed collection: 2017 PCCP HOT Articles
Communication

One-step assembly of multi-layered structures with orthogonally oriented stripe-like patterns on the surface of a capillary tube

Highly-ordered, large-scale stripe patterns could be formed simultaneously on both the inner and outer surfaces of capillary tubes with orthogonal orientations.

Graphical abstract: One-step assembly of multi-layered structures with orthogonally oriented stripe-like patterns on the surface of a capillary tube
From the themed collection: 2017 PCCP HOT Articles
Communication

Coherent quantum scattering of CH4 from Ni(111)

We have measured high-resolution angular distributions of methane scattered from a Ni(111) surface at incident energies between 68.9 meV and 108.6 meV.

Graphical abstract: Coherent quantum scattering of CH4 from Ni(111)
From the themed collection: 2017 PCCP HOT Articles
Communication

Indirect NMR detection of transient guanosyl radical protonation in neutral aqueous solution

Protonation of a neutral guanosyl radical at the N7 position in neutral aqueous solution has been proved by the TR CIDNP technique.

Graphical abstract: Indirect NMR detection of transient guanosyl radical protonation in neutral aqueous solution
From the themed collection: 2017 PCCP HOT Articles
Communication

A reaction model on the self-assembly process of octahedron-shaped coordination capsules

Master equation was utilized to track the time evolution in a self-assembly process.

Graphical abstract: A reaction model on the self-assembly process of octahedron-shaped coordination capsules
From the themed collection: 2017 PCCP HOT Articles
Communication

Non-isothermal kinetics of spin crossover

Non-isothermal magnetic studies can be used to estimate the activation energy of cooperative spin transition.

Graphical abstract: Non-isothermal kinetics of spin crossover
From the themed collection: 2017 PCCP HOT Articles
Communication

Electrochemistry of single droplets of inverse (water-in-oil) emulsions

Single water droplet electrochemistry investigated for the first time, reveals the biphasic kinetics of ion transfer within water-in-oil emulsions.

Graphical abstract: Electrochemistry of single droplets of inverse (water-in-oil) emulsions
From the themed collection: 2017 PCCP HOT Articles
Communication

Fano resonances in the photoinduced H-atom elimination dynamics in the πσ* states of pyrrole

The interference is supported by two distinct dynamical scenarios controlled by two exit channel conical intersections between the πσ* states and the ground electronic state.

Graphical abstract: Fano resonances in the photoinduced H-atom elimination dynamics in the πσ* states of pyrrole
From the themed collection: 2017 PCCP HOT Articles
Communication

The Rashba effect and indirect electron–hole recombination in hybrid organic–inorganic perovskites

Slow electron–hole recombination, characterized by the bimolecular coefficient k2 in hybrid organic–inorganic perovskites (HOIPs), can be quantitatively accounted for by phonon-assisted processes.

Graphical abstract: The Rashba effect and indirect electron–hole recombination in hybrid organic–inorganic perovskites
From the themed collection: 2017 PCCP HOT Articles
Communication

First-principles study of adsorption–desorption kinetics of aqueous V2+/V3+ redox species on graphite in a vanadium redox flow battery

Vanadium redox flow batteries (VRFBs) represent a promising solution to grid-scale energy storage, and understanding the reactivity of electrode materials is crucial for improving the power density of VRFBs.

Graphical abstract: First-principles study of adsorption–desorption kinetics of aqueous V2+/V3+ redox species on graphite in a vanadium redox flow battery
From the themed collection: 2017 PCCP HOT Articles
Communication

Susceptibility contrast by echo shifting in spatially encoded single-scan MRI

By modifying an established hybrid imaging sequence called Rapid Acquisition by Sequential Excitation and Refocusing (RASER) so as to obtain Echo-Shifted RASER sequences, we show how one can tune the contrast due to inhomogeneous Tinh2 decay.

Graphical abstract: Susceptibility contrast by echo shifting in spatially encoded single-scan MRI
From the themed collection: 2017 PCCP HOT Articles
Communication

Intrinsic ferromagnetism and quantum anomalous Hall effect in a CoBr2 monolayer

The electronic, magnetic, and topological properties of a CoBr2 monolayer are studied in the framework of density-functional theory (DFT) combined with tight-binding (TB) modeling in terms of the Wannier basis.

Graphical abstract: Intrinsic ferromagnetism and quantum anomalous Hall effect in a CoBr2 monolayer
From the themed collection: 2017 PCCP HOT Articles
Communication

Isomer-dependent fragmentation dynamics of inner-shell photoionized difluoroiodobenzene

The fragmentation dynamics of 2,6- and 3,5-difluoroiodobenzene after iodine 4d inner-shell photoionization with soft X-rays are studied using coincident electron and ion momentum imaging.

Graphical abstract: Isomer-dependent fragmentation dynamics of inner-shell photoionized difluoroiodobenzene
From the themed collection: 2017 PCCP HOT Articles
Communication

Unzipping and shearing DNA with electrophoresed nanoparticles in hydrogels

Under electric control, nanoparticles are used as electromechanical actuators for releasing DNA from hydrogel by dehybridization.

Graphical abstract: Unzipping and shearing DNA with electrophoresed nanoparticles in hydrogels
From the themed collection: 2017 PCCP HOT Articles
Communication

The shielding cone in spherical aromatic structures: insights from models for spherical 2(N + 1)2 aromatic fullerenes

The shielding cone in spherical aromatic fullerenes is of long-range character and permits multiple orientations.

Graphical abstract: The shielding cone in spherical aromatic structures: insights from models for spherical 2(N + 1)2 aromatic fullerenes
From the themed collection: 2017 PCCP HOT Articles
Communication

High-resolution FTIR spectroscopy of trisulfane HSSSH: a candidate for detecting parity violation in chiral molecules

We present the first analysis of high resolution infrared spectra for trisulfane, a candidate to measure molecular parity violation.

Graphical abstract: High-resolution FTIR spectroscopy of trisulfane HSSSH: a candidate for detecting parity violation in chiral molecules
From the themed collection: 2017 PCCP HOT Articles
Communication

Cage-like B39+ clusters with the bonding pattern of σ + π double delocalization: new members of the borospherene family

The recently observed cage-like borospherenes D2d B40−/0 and C3/C2 B39 have attracted considerable attention in chemistry and materials science.

Graphical abstract: Cage-like B39+ clusters with the bonding pattern of σ + π double delocalization: new members of the borospherene family
From the themed collection: 2017 PCCP HOT Articles
Communication

Dissociative and non-dissociative adsorption of O2 on Cu(111) and CuML/Ru(0001) surfaces: adiabaticity takes over

Adiabatic molecular spin-quenching during the approach of O2 to Cu(111) and CuML/Ru(0001) surfaces.

Graphical abstract: Dissociative and non-dissociative adsorption of O2 on Cu(111) and CuML/Ru(0001) surfaces: adiabaticity takes over
From the themed collection: 2017 PCCP HOT Articles
Open Access Communication

Anionic and cationic Hofmeister effects are non-additive for guanidinium salts

The interaction of spherical anions and cations with a model amide is additive, except for salts containing the guanidinium cation.

Graphical abstract: Anionic and cationic Hofmeister effects are non-additive for guanidinium salts
From the themed collection: 2017 PCCP HOT Articles
Communication

Prediction of strong O–H/M hydrogen bonding between water and square-planar Ir and Rh complexes

The very strong O–H/M interaction between a water molecule and a neutral square-planar complex (−9.83 kcal mol−1) is calculated using a quantum chemical method.

Graphical abstract: Prediction of strong O–H/M hydrogen bonding between water and square-planar Ir and Rh complexes
From the themed collection: 2017 PCCP HOT Articles
Communication

Quantitative assessment of kosmotropicity of hydrated ionic liquids by nuclear magnetic resonance

The NMR chemical shift variation of H2O varied with the component ion and reflected the kosmotropicity quantitatively in hydrated ionic liquids.

Graphical abstract: Quantitative assessment of kosmotropicity of hydrated ionic liquids by nuclear magnetic resonance
From the themed collection: 2017 PCCP HOT Articles
Open Access Communication

Light-driven rotary molecular motors without point chirality: a minimal design

Despite lacking a stereocenter, light-driven cyclohexenylidene-pyrrolinium molecular motors achieve unidirectional rotary motion through the asymmetry afforded by the puckered cyclohexenylidene.

Graphical abstract: Light-driven rotary molecular motors without point chirality: a minimal design
From the themed collection: 2017 PCCP HOT Articles
Communication

Interfacial defects induced electronic property transformation at perovskite SrVO3/SrTiO3 and LaCrO3/SrTiO3 heterointerfaces

Unravelling the atomic structure and chemical species of interfacial defects is critical to understanding the origin of interfacial properties in many heterojunctions.

Graphical abstract: Interfacial defects induced electronic property transformation at perovskite SrVO3/SrTiO3 and LaCrO3/SrTiO3 heterointerfaces
From the themed collection: 2017 PCCP HOT Articles
Communication

Alpha-tocopherol inhibits pore formation in oxidized bilayers

Alpha-tocopherols (α-toc; vitamin E) play a crucial role in protecting biological membranes from free radicals.

Graphical abstract: Alpha-tocopherol inhibits pore formation in oxidized bilayers
From the themed collection: 2017 PCCP HOT Articles
Communication

Understanding the connection between conformational changes of peptides and equilibrium thermal fluctuations

A novel computational method to analyze jointly the vibrational fluctuations and the conformational dynamics of peptides and proteins in water at equilibrium.

Graphical abstract: Understanding the connection between conformational changes of peptides and equilibrium thermal fluctuations
From the themed collection: 2017 PCCP HOT Articles
Open Access Communication

Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells

Free energy barrier as a function of applied potential for the Oxygen Reduction Reaction (ORR) on Pt(111) surface.

Graphical abstract: Mechanism and kinetics of the electrocatalytic reaction responsible for the high cost of hydrogen fuel cells
From the themed collection: 2017 PCCP HOT Articles
Paper

Phase separation and physico-chemical processes at microscopic and macroscopic levels in MWCNT laden polymer blends using a unique droplet based architecture

We propose a unique contact-free droplet based architecture to alter the phase separation behavior in binary polymer solution (PS/PVME in toluene) by tuning the external heating rate and concentration of added MWCNT particles.

Graphical abstract: Phase separation and physico-chemical processes at microscopic and macroscopic levels in MWCNT laden polymer blends using a unique droplet based architecture
From the themed collection: 2017 PCCP HOT Articles
Paper

Anharmonic vibrational effects in linear and two-dimensional electronic spectra

Anharmonic modulation of electronic gap is manifested in changing magnitudes of cross peaks of 2D electronic spectrum.

Graphical abstract: Anharmonic vibrational effects in linear and two-dimensional electronic spectra
From the themed collection: 2017 PCCP HOT Articles
Paper

Theoretical insights into the effect of a conjugated core on the hole transport properties of hole-transporting materials for perovskite solar cells

An improved hole transport ability is obtained by introducing a conjugated core into the structure of HTMs.

Graphical abstract: Theoretical insights into the effect of a conjugated core on the hole transport properties of hole-transporting materials for perovskite solar cells
From the themed collection: 2017 PCCP HOT Articles
Paper

Orientational ordering of water in extended hydration shells of cations is ion-specific and is correlated directly with viscosity and hydration free energy

Specific ion effects in aqueous solutions are investigated at the molecular, nanoscopic and macroscopic levels.

Graphical abstract: Orientational ordering of water in extended hydration shells of cations is ion-specific and is correlated directly with viscosity and hydration free energy
From the themed collection: 2017 PCCP HOT Articles
Paper

A Pr3+ doping strategy for simultaneously optimizing the size and near infrared persistent luminescence of ZGGO:Cr3+ nanoparticles for potential bio-imaging

The improved near infrared persistent luminescence of ZGGO:Cr3+ nanoparticles achieved by adopting a Pr3+ doping strategy facilitates deep tissue bio-imaging.

Graphical abstract: A Pr3+ doping strategy for simultaneously optimizing the size and near infrared persistent luminescence of ZGGO:Cr3+ nanoparticles for potential bio-imaging
From the themed collection: 2017 PCCP HOT Articles
Paper

Solid state vibrational circular dichroism towards molecular recognition: chiral metal complexes intercalated in a clay mineral

The solid state VCD method revealed chirality effects on the intermolecular interaction between Δ- or Λ-[Ru(phen)3]2+ and R or S-BINOL intercalated in a montmorillonite clay.

Graphical abstract: Solid state vibrational circular dichroism towards molecular recognition: chiral metal complexes intercalated in a clay mineral
Paper

Deciphering the mechanisms of selective inhibition for the tandem BD1/BD2 in the BET-bromodomain family

The bromodomain and extra terminal domain (BET) family of bromodomains (BRDs) are well-known drug targets for many human diseases.

Graphical abstract: Deciphering the mechanisms of selective inhibition for the tandem BD1/BD2 in the BET-bromodomain family
From the themed collection: 2017 PCCP HOT Articles
Paper

Molecular dynamics investigations of an indicator displacement assay mechanism in a liquid crystal sensor

Molecular dynamic simulations were applied to address the binding competition mechanism in an IDA based LC sensor system.

Graphical abstract: Molecular dynamics investigations of an indicator displacement assay mechanism in a liquid crystal sensor
From the themed collection: 2017 PCCP HOT Articles
Paper

A systematic study of the influence of mesoscale structuring on the kinetics of a chemical reaction

In this contribution, we link the mesoscopic structuring of the binary structured solvent mixture H2O/tert-butanol (TBA) to the kinetics and efficacy of the oxidation of benzyl alcohol (BA) to the corresponding aldehyde catalyzed by H5PMo10V2O40.

Graphical abstract: A systematic study of the influence of mesoscale structuring on the kinetics of a chemical reaction
From the themed collection: 2017 PCCP HOT Articles
Paper

A novel combined chemical kinetic and trapping method for probing the relationships between chemical reactivity and interfacial H2O, Br and H+ ion molarities in CTAB/C12E6 mixed micelles

Reaction of TBHQ and 16-ArN2+ in CTAB/C12E6 mixed micellar interfaces is strongly affected by the interfacial hydrogen ion concentration and not micelle size.

Graphical abstract: A novel combined chemical kinetic and trapping method for probing the relationships between chemical reactivity and interfacial H2O, Br− and H+ ion molarities in CTAB/C12E6 mixed micelles
From the themed collection: 2017 PCCP HOT Articles
Open Access Paper

Swelling of micro-hydrogels with a crosslinker gradient

The swollen structure of microgels with a crosslinked-polymer backbone is recovered by considering the crosslinker gradient inside the particles.

Graphical abstract: Swelling of micro-hydrogels with a crosslinker gradient
From the themed collection: 2017 PCCP HOT Articles
Paper

Surface cleaning of artworks: structure and dynamics of nanostructured fluids confined in polymeric hydrogel networks

o/w Microemulsion embedded in hydrogels are efficient and safe solvent confinement tools for the cleaning of artworks. The structure of PVA networks and the diffusion properties of a microemulsion are investigated to get fundamental insights on the cleaning processes.

Graphical abstract: Surface cleaning of artworks: structure and dynamics of nanostructured fluids confined in polymeric hydrogel networks
From the themed collection: 2017 PCCP HOT Articles
Paper

Covalent-reaction-induced interfacial assembly to transform doxorubicin into nanophotomedicine with highly enhanced anticancer efficiency

By one-pot covalent-reaction-induced interfacial assembly, doxorubicin is facilely transformed into nanophotomedicine with remarkable ability of singlet oxygen generation and greatly improved anticancer efficiency.

Graphical abstract: Covalent-reaction-induced interfacial assembly to transform doxorubicin into nanophotomedicine with highly enhanced anticancer efficiency
From the themed collection: 2017 PCCP HOT Articles
Paper

Dewetting acrylic polymer films with water/propylene carbonate/surfactant mixtures – implications for cultural heritage conservation

The surfactant lowers the interfacial energy between the phases, favoring polymer dewetting.

Graphical abstract: Dewetting acrylic polymer films with water/propylene carbonate/surfactant mixtures – implications for cultural heritage conservation
From the themed collection: 2017 PCCP HOT Articles
Paper

Protonation/reduction dynamics at the [4Fe–4S] cluster of the hydrogen-forming cofactor in [FeFe]-hydrogenases

FTIR spectroscopy and DFT calculations were used to identify a protonation at the catalytic cofactor of [FeFe]-hydrogenases.

Graphical abstract: Protonation/reduction dynamics at the [4Fe–4S] cluster of the hydrogen-forming cofactor in [FeFe]-hydrogenases
From the themed collection: 2017 PCCP HOT Articles
Paper

Structural, optical and phonon properties of formate-based MOF phosphors with ethylammonium cations

We report the structural and spectroscopic properties of metal–organic phosphors.

Graphical abstract: Structural, optical and phonon properties of formate-based MOF phosphors with ethylammonium cations
From the themed collection: 2017 PCCP HOT Articles
Paper

Ultrafast excited-state relaxation of a binuclear Ag(I) phosphine complex in gas phase and solution

The [Ag2(dcpm)2]2+ phosphine complex displays multiexponential excited-state relaxation dynamics both in the gas phase and in solution.

Graphical abstract: Ultrafast excited-state relaxation of a binuclear Ag(i) phosphine complex in gas phase and solution
From the themed collection: 2017 PCCP HOT Articles
Paper

Extending charge separation lifetime and distance in patterned dye-sensitized SnO2–TiO2 μm-thin films

Charge separation in dye sensitized SnO2–TiO2 μm-thin films was substantially extended by an innovative patterning design strategy.

Graphical abstract: Extending charge separation lifetime and distance in patterned dye-sensitized SnO2–TiO2 μm-thin films
From the themed collection: 2017 PCCP HOT Articles
Paper

Photoelectron spectroscopy of isolated luciferin and infraluciferin anions in vacuo: competing photodetachment, photofragmentation and internal conversion

The electronic structure and dynamics of luciferin and infraluciferin have been investigated using photoelectron spectroscopy and quantum chemistry calculations.

Graphical abstract: Photoelectron spectroscopy of isolated luciferin and infraluciferin anions in vacuo: competing photodetachment, photofragmentation and internal conversion
From the themed collection: 2017 PCCP HOT Articles
Paper

Computational design of pH-switchable control agents for nitroxide mediated polymerization

In the present work we use accurate quantum chemistry to evaluate several known and novel nitroxides bearing acid–base groups as pH-switchable control agents for room temperature NMP.

Graphical abstract: Computational design of pH-switchable control agents for nitroxide mediated polymerization
From the themed collection: 2017 PCCP HOT Articles
Paper

Kinetic fragility and structure of lithium borophosphate glasses analysed by 1D/2D NMR

1D/2D 31P/11B correlation MAS NMR experiments have been used to explain the behaviour of the fragility in lithium borophosphate glasses.

Graphical abstract: Kinetic fragility and structure of lithium borophosphate glasses analysed by 1D/2D NMR
From the themed collection: 2017 PCCP HOT Articles
Paper

Unveiling anomalous CO2-to-N2 selectivity of graphene oxide

Graphene oxide (GO) exhibits anomalous increase in CO2-to-N2 selectivity with temperature rise utilizing CO2-philic functional groups and large macropores.

Graphical abstract: Unveiling anomalous CO2-to-N2 selectivity of graphene oxide
From the themed collection: 2017 PCCP HOT Articles
Open Access Paper

Non-covalent interactions in anisole–(CO2)n (n = 1, 2) complexes

Non-covalent interactions are a ubiquitous binding motif and a challenge for theory and experiments.

Graphical abstract: Non-covalent interactions in anisole–(CO2)n (n = 1, 2) complexes
From the themed collection: 2017 PCCP HOT Articles
Paper

Indirect dynamics in SN2@N: insight into the influence of central atoms

Central atoms can affect the SN2 kinetics and dynamics.

Graphical abstract: Indirect dynamics in SN2@N: insight into the influence of central atoms
From the themed collection: 2017 PCCP HOT Articles
Paper

Mediated water electrolysis in biphasic systems

The concept of efficient electrolysis by linking photoelectrochemical biphasic H2 evolution and water oxidation processes in the cathodic and anodic compartments of an H-cell, respectively, is introduced. The concepts viability is demonstrated by electrochemical H2 production from water splitting utilising a polarised water–organic interface in a prototype H-cell.

Graphical abstract: Mediated water electrolysis in biphasic systems
From the themed collection: 2017 PCCP HOT Articles
Paper

Different natures of surface electronic transitions of carbon nanoparticles

Pictorial representation of the fluorescence mechanisms proposed for carbon nanodots. Blue: tunable visible emission from surface-delocalized electronic states. Violet: UV emission from localized, quasi-molecular chromophores.

Graphical abstract: Different natures of surface electronic transitions of carbon nanoparticles
From the themed collection: 2017 PCCP HOT Articles
Paper

Silica nanoparticle monolayers on a macroion modified surface: formation mechanism and stability

Even though silica nanoparticles and their monolayers find a broad field of applications, only a few studies providing a quantitative description of silica nanoparticle deposition at solid/liquid interfaces have been reported in the literature.

Graphical abstract: Silica nanoparticle monolayers on a macroion modified surface: formation mechanism and stability
From the themed collection: 2017 PCCP HOT Articles
284 articles - Showing page 1 of 5

About this collection

Welcome to our online rolling collection of the hottest work published in PCCP.  Here we feature all the 2017 PCCP articles highlighted as HOT by the handling editor or our referees.  Congratulations to all the authors whose articles are featured.

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