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Themed collection 2017 PCCP HOT Articles

366 items - Showing page 1 of 6
Perspective

Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory

The BET study provides the nature of the reaction mechanism by finding the electronic flow processes along the reaction progress.

Graphical abstract: Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory
From the themed collection: 2017 PCCP HOT Articles
Perspective

Spectroscopy of prospective interstellar ions and radicals isolated in para-hydrogen matrices

The p-H2 matrix-isolation technique coupled with photolysis in situ or electron bombardment produces protonated or hydrogenated species important in astrochemistry.

Graphical abstract: Spectroscopy of prospective interstellar ions and radicals isolated in para-hydrogen matrices
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
Open Access Communication

LK peptide side chain dynamics at interfaces are independent of secondary structure

Real-time observation of the ultrafast motions of leucine side chains within model peptides at the water–air interface with representative folds – α-helix, 310-helix, β-strand – show that interfacial dynamics are mostly determined by surface interactions.

Graphical abstract: LK peptide side chain dynamics at interfaces are independent of secondary structure
From the themed collection: 2017 PCCP HOT Articles
Communication

Interaction with prefibrillar species and amyloid-like fibrils changes the stiffness of lipid bilayers

Prefibrillar species cause a significant reduction in the bending modulus of lipid bilayers, without large-scale morphological disruption.

Graphical abstract: Interaction with prefibrillar species and amyloid-like fibrils changes the stiffness of lipid bilayers
From the themed collection: 2017 PCCP HOT Articles
Communication

The first successful observation of in-cell NMR signals of DNA and RNA in living human cells

The first observation of NMR signals of DNA/RNA introduced into living human cells by means of pore formation by SLO and resealing.

Graphical abstract: The first successful observation of in-cell NMR signals of DNA and RNA in living human cells
From the themed collection: 2017 PCCP HOT Articles
Communication

Isotope effects on the resonance interactions and vibrational quantum dynamics of fluoroform 12,13CHF3

We report a comparison of the vibrational quantum dynamics based on the analysis of the low energy spectra of 13CHF3 and 12CHF3 from the THz (FIR) range to the ν1 fundamental at high resolution (Image ID:c7cp04762b-t9.gif or Doppler limited).

Graphical abstract: Isotope effects on the resonance interactions and vibrational quantum dynamics of fluoroform 12,13CHF3
From the themed collection: 2017 PCCP HOT Articles
Communication

Light induced oxidation of an indoline derived system triggered spherical aggregates

A novel indoline assisted InBT system displayed a visible colour transitions from pink to orange to yellow in chloroform owing to the photooxidation of N,N-dimethyl indoline by light irradiation at excitation wavelengths of 320 and 500 nm, which leads to spherical assemblies.

Graphical abstract: Light induced oxidation of an indoline derived system triggered spherical aggregates
From the themed collection: 2017 PCCP HOT Articles
Communication

Light-induced piston nanoengines: ultrafast shuttling of a styryl dye inside cucurbit[7]uril

A proof of principle for an ultrafast molecular shuttle based on the light-operated movement of a styryl dye inside cucurbit[7]uril was described.

Graphical abstract: Light-induced piston nanoengines: ultrafast shuttling of a styryl dye inside cucurbit[7]uril
From the themed collection: 2017 PCCP HOT Articles
Communication

The effect of regioisomerism on the photophysical properties of alkylated-naphthalene liquids

Novel alkylated naphthalene liquids with a correlation among the 1- and 2-regioisomeric chemical structures and their photophysical, calorimetric and rheological properties are presented.

Graphical abstract: The effect of regioisomerism on the photophysical properties of alkylated-naphthalene liquids
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

The C-terminal cytidine deaminase domain of APOBEC3G itself undergoes intersegmental transfer for a target search, as revealed by real-time NMR monitoring

The deamination activity of A3G-CTD was first increased, but then decreased, which indicated that A3G undergoes the intersegmental transfer.

Graphical abstract: The C-terminal cytidine deaminase domain of APOBEC3G itself undergoes intersegmental transfer for a target search, as revealed by real-time NMR monitoring
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
Open Access 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

An accidental resonance mediated predissociation pathway of water molecules excited to the electronic [C with combining tilde] state

Accidental resonance enhances the predissociation of the [C with combining tilde](010) state of H2O.

Graphical abstract: An accidental resonance mediated predissociation pathway of water molecules excited to the electronic  [[C with combining tilde]]  state
From the themed collection: 2017 PCCP HOT Articles
Paper

Effect of cooling on droplet size in supersaturation-induced emulsions

In this work, the droplet size in a water-in-oil emulsion obtained by supersaturation is studied. The average size of water droplets in the emulsion is found to be proportional to the square root of the cooling rate.

Graphical abstract: Effect of cooling on droplet size in supersaturation-induced emulsions
From the themed collection: 2017 PCCP HOT Articles
Paper

Coupled-cluster sum-frequency generation nonlinear susceptibilities of methyl (CH3) and methylene (CH2) groups

CCSD benchmarks of the sum-frequency generation vibrational signatures of methyl and methylene groups.

Graphical abstract: Coupled-cluster sum-frequency generation nonlinear susceptibilities of methyl (CH3) and methylene (CH2) groups
From the themed collection: 2017 PCCP HOT Articles
Paper

Determination of helix orientations in a flexible DNA by multi-frequency EPR spectroscopy

PELDOR experiments between two rigid spin labels allow determination of the conformational space of flexible DNA motifs.

Graphical abstract: Determination of helix orientations in a flexible DNA by multi-frequency EPR spectroscopy
From the themed collection: 2017 PCCP HOT Articles
Paper

Chromophores of chromophores: a bottom-up Hückel picture of the excited states of photoactive proteins

Many photoactive proteins contain chromophores based on para-substituted phenolate anions which are an essential component of their electronic structure.

Graphical abstract: Chromophores of chromophores: a bottom-up Hückel picture of the excited states of photoactive proteins
From the themed collection: 2017 PCCP HOT Articles
Paper

The promoting effect of tetravalent cerium on the oxygen evolution activity of copper oxide catalysts

A new catalyst is based on cerium-modified copper oxide demonstrated the promoting effect of tetravalent Ce toward oxygen evolution activity.

Graphical abstract: The promoting effect of tetravalent cerium on the oxygen evolution activity of copper oxide catalysts
From the themed collection: 2017 PCCP HOT Articles
Paper

The femtosecond-to-second photochemistry of red-shifted fast-closing anion channelrhodopsin PsACR1

Femtosecond-to-second complete photocycle model of anion channelrhodopsin PsACR1.

Graphical abstract: The femtosecond-to-second photochemistry of red-shifted fast-closing anion channelrhodopsin PsACR1
From the themed collection: 2017 PCCP HOT Articles
Paper

Controlled multimodal hierarchically porous electrode self-assembly of electrochemically exfoliated graphene for fully solid-state flexible supercapacitor

We present here, a concentration dependent freeze-dry technique to obtain 3D graphene architectures with predetermined micron sized macropores and multimodal hierarchical nanopores for electrodes in flexible energy storage devices.

Graphical abstract: Controlled multimodal hierarchically porous electrode self-assembly of electrochemically exfoliated graphene for fully solid-state flexible supercapacitor
From the themed collection: 2017 PCCP HOT Articles
Paper

Vibrational autoionization of state-selective jet-cooled methanethiol (CH3SH) investigated with infrared + vacuum-ultraviolet photoionization

Vibrational autoionization of Rydberg states provides key information about nonadiabatic processes above an ionization threshold.

Graphical abstract: Vibrational autoionization of state-selective jet-cooled methanethiol (CH3SH) investigated with infrared + vacuum-ultraviolet photoionization
From the themed collection: 2017 PCCP HOT Articles
Paper

Ultrafast excited-state dynamics of 2,4-dimethylpyrrole

Ultrafast excited-state dynamics of 2,4-dimethylpyrrole are studied in detail following deep UV excitation.

Graphical abstract: Ultrafast excited-state dynamics of 2,4-dimethylpyrrole
From the themed collection: 2017 PCCP HOT Articles
Paper

Impact of intracellular metallothionein on metal biouptake and partitioning dynamics at bacterial interfaces

This study reports the quantitative evaluation of the metal biopartitioning dynamics following biouptake at bacterial interfaces with explicit account of the effects stemming from intracellular metal binding by metallothionein proteins.

Graphical abstract: Impact of intracellular metallothionein on metal biouptake and partitioning dynamics at bacterial interfaces
From the themed collection: 2017 PCCP HOT Articles
Paper

Long-range magnetic order in the porous metal–organic framework Ni(pyrazine)[Pt(CN)4]

Long-range magnetic ordering is demonstrated in {Ni(pyrazine)[Pt(CN)4]}, which opens new perspectives for multifunctionality in this class of porous coordination compounds.

Graphical abstract: Long-range magnetic order in the porous metal–organic framework Ni(pyrazine)[Pt(CN)4]
From the themed collection: 2017 PCCP HOT Articles
Paper

Theoretical prediction of MXene-like structured Ti3C4 as a high capacity electrode material for Na ion batteries

MXenes are attracting much attention as electrode materials due to their excellent energy storage properties and good electrical conductivity.

Graphical abstract: Theoretical prediction of MXene-like structured Ti3C4 as a high capacity electrode material for Na ion batteries
From the themed collection: 2017 PCCP HOT Articles
Paper

Nonadiabatic quantum dynamics calculations of transition state spectroscopy of I + HI and I + DI reactions: the existence of long life vibrational bonding resonances

Nonadiabatic quantum dynamics calculations were performed to understand the transition state spectroscopy of I + HI and I + DI reactions.

Graphical abstract: Nonadiabatic quantum dynamics calculations of transition state spectroscopy of I + HI and I + DI reactions: the existence of long life vibrational bonding resonances
From the themed collection: 2017 PCCP HOT Articles
Paper

Manipulation of fullerene superstructures by complexing with polycyclic aromatic compounds

Fullerene superstructures with various nanofeatures were fabricated by the intercalation of polycyclic aromatic compounds (naphthalene, anthracene and pyrene) during the growth of fullerene crystals.

Graphical abstract: Manipulation of fullerene superstructures by complexing with polycyclic aromatic compounds
From the themed collection: 2017 PCCP HOT Articles
Paper

Pure zero-dimensional Cs4PbBr6 single crystal rhombohedral microdisks with high luminescence and stability

Zero-dimensional (0D) perovskite Cs4PbBr6 has been speculated to be an efficient solid-state emitter, exhibiting strong luminescense on achieving quantum confinement.

Graphical abstract: Pure zero-dimensional Cs4PbBr6 single crystal rhombohedral microdisks with high luminescence and stability
From the themed collection: 2017 PCCP HOT Articles
Paper

Quantum-state-selected integral cross sections for the charge transfer collision of O2+(a4Πu5/2,3/2,1/2,−1/2: v+ = 1–2; J+) [O2+(X2Πg3/2,1/2: v+ = 22–23; J+)] + Ar at center-of-mass collision energies of 0.05–10.00 eV

Study of spin–orbit and rovibronically selected ion-molecule reactions between O2+(a4Πu, ν+ = 1–2; X2Πg, ν+ = 22–23) and Ar.

Graphical abstract: Quantum-state-selected integral cross sections for the charge transfer collision of O2+(a4Πu5/2,3/2,1/2,−1/2: v+ = 1–2; J+) [O2+(X2Πg3/2,1/2: v+ = 22–23; J+)] + Ar at center-of-mass collision energies of 0.05–10.00 eV
From the themed collection: 2017 PCCP HOT Articles
366 items - Showing page 1 of 6

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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