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Themed collection 2019 PCCP HOT Articles

32 items
Perspective

The canonical behavior of the entropic component of thermodynamic effective molarity. An attempt at unifying covalent and noncovalent cyclizations

The statistically corrected entropic component of effective molarity (EMS*) complies with the “canonical” values expressed by the log plot of EMS* vs. the number n of single bonds in the ring product.

Graphical abstract: The canonical behavior of the entropic component of thermodynamic effective molarity. An attempt at unifying covalent and noncovalent cyclizations
From the themed collection: 2018 PCCP HOT Articles
Communication

Fullerene and endometallofullerene Kagome lattices with symmetry-forced spin frustration

Salts of fullerene C60˙ (1) and endometallofullerene Sc3N@Ih-C80˙ (2) radical anions with the Bu3MeP+ cation were obtained. These radical anions form Kagome lattices with equilateral fullerene triangles. The strong antiferromagnetic coupling of spins in 1 and 2 without magnetic ordering down to 1.5–1.9 K indicates strong spin frustration.

Graphical abstract: Fullerene and endometallofullerene Kagome lattices with symmetry-forced spin frustration
From the themed collection: 2019 PCCP HOT Articles
Open Access Paper

Spatially resolved ultrasound diagnostics of Li-ion battery electrodes

This work describes the use of spatially acoustic techniques to identify the condition of electrodes in a commercial lithium-ion battery.

Graphical abstract: Spatially resolved ultrasound diagnostics of Li-ion battery electrodes
From the themed collection: 2018 PCCP HOT Articles
Open Access Paper

Hydrogen adsorption on transition metal carbides: a DFT study

This work investigates the hydrogenation of the surfaces of those materials and its relationship with the catalytic behaviour of these materials.

Graphical abstract: Hydrogen adsorption on transition metal carbides: a DFT study
From the themed collection: 2018 PCCP HOT Articles
Paper

The role of nitrogen defects in graphitic carbon nitride for visible-light-driven hydrogen evolution

Extending the light absorption range of g-C3N4 by introducing N defects may be accompanied by some negative factors for the photocatalytic activity.

Graphical abstract: The role of nitrogen defects in graphitic carbon nitride for visible-light-driven hydrogen evolution
From the themed collection: 2019 PCCP HOT Articles
Paper

First-principles investigation of the double ESIPT process in a thiophene-based dye

Explanation of the experimental triple emission with theoretical tools requires advanced solvent models.

Graphical abstract: First-principles investigation of the double ESIPT process in a thiophene-based dye
From the themed collection: 2018 PCCP HOT Articles
Paper

Multiscale modeling of charge transfer in polymers with flexible backbones

In order to evaluate carrier transfer properties in polymers with flexible backbones, we have proposed a simplified multi-scale modeling approach combining molecular dynamics simulations, first-principles calculations and kinetic Monte Carlo simulations.

Graphical abstract: Multiscale modeling of charge transfer in polymers with flexible backbones
From the themed collection: 2019 PCCP HOT Articles
Paper

Transition-metal dichalcogenides/Mg(OH)2 van der Waals heterostructures as promising water-splitting photocatalysts: a first-principles study

We found that the MoS2/Mg(OH)2 and WS2/Mg(OH)2 vdW heterostructures are promising for application in photocatalytic water splitting.

Graphical abstract: Transition-metal dichalcogenides/Mg(OH)2 van der Waals heterostructures as promising water-splitting photocatalysts: a first-principles study
From the themed collection: 2019 PCCP HOT Articles
Open Access Paper

Spatial confinement – rapid 2D F diffusion in micro- and nanocrystalline RbSn2F5

NMR and conductivity spectroscopy reveal 2D diffusion in both microcrystalline and nanocrystalline RbSn2F5.

Graphical abstract: Spatial confinement – rapid 2D F− diffusion in micro- and nanocrystalline RbSn2F5
From the themed collection: 2019 PCCP HOT Articles
Paper

Do ternary liquid mixtures exhibit negative main Fick diffusion coefficients?

Measured main Fick diffusion coefficients are throughout positive. However, they may appear to be negative after transformation to the molar reference frame, if the excess volume is significant and the experimental uncertainties of the cross diffusion coefficients are large.

Graphical abstract: Do ternary liquid mixtures exhibit negative main Fick diffusion coefficients?
From the themed collection: 2018 PCCP HOT Articles
Paper

The effect of protein backbone hydration on the amide vibrations in Raman and Raman optical activity spectra

Raman and specifically Raman optical activity (ROA) spectroscopy are very sensitive to the solution structure and conformation of biomolecules.

Graphical abstract: The effect of protein backbone hydration on the amide vibrations in Raman and Raman optical activity spectra
From the themed collection: 2019 PCCP HOT Articles
Paper

De novo prediction of cross-effect efficiency for magic angle spinning dynamic nuclear polarization

From the polarizing agent geometry and EPR properties to the prediction of magic angle spinning dynamic nuclear polarization efficiency.

Graphical abstract: De novo prediction of cross-effect efficiency for magic angle spinning dynamic nuclear polarization
From the themed collection: 2018 PCCP HOT Articles
Paper

The complete conformational panorama of formanilide–water complexes: the role of water as a conformational switch

Different interactions of water and formanilide were observed. Water reverts the stability of the cistrans formanilide conformational equilibrium.

Graphical abstract: The complete conformational panorama of formanilide–water complexes: the role of water as a conformational switch
From the themed collection: 2018 PCCP HOT Articles
Paper

Theoretical studies on photo-induced cycloaddition and (6-4) reactions of the thymidine:4-thiothymidine dimer in a DNA duplex

Photo-induced cycloaddition and (6-4) reactions of the thymidine:4-thiothymidine dimer in a DNA duplex.

Graphical abstract: Theoretical studies on photo-induced cycloaddition and (6-4) reactions of the thymidine:4-thiothymidine dimer in a DNA duplex
From the themed collection: 2018 PCCP HOT Articles
Paper

Attenuation of neuroblastoma cell growth by nisin is mediated by modulation of phase behavior and enhanced cell membrane fluidity

Antimicrobial peptide mediated fluidization of cancer membrane reduces cancer cell growth.

Graphical abstract: Attenuation of neuroblastoma cell growth by nisin is mediated by modulation of phase behavior and enhanced cell membrane fluidity
From the themed collection: 2018 PCCP HOT Articles
Paper

A coarse-grained model for mechanical behavior of phosphorene sheets

We have developed a coarse-grained model for phosphorene which can accurately depict the mechanical behaviors.

Graphical abstract: A coarse-grained model for mechanical behavior of phosphorene sheets
From the themed collection: 2018 PCCP HOT Articles
Paper

Time-resolved multirotational dynamics of single solution-phase tau proteins reveals details of conformational variation

Time-resolved fluorescence anisotropy reveals conformational variation of single tau proteins in solution.

Graphical abstract: Time-resolved multirotational dynamics of single solution-phase tau proteins reveals details of conformational variation
From the themed collection: 2018 PCCP HOT Articles
Open Access Paper

Doping engineering of thermoelectric transport in BNC heteronanotubes

Doping engineering allows transport properties in BNC heteronanotubes to be controlled, showing that helically doped nanotubes have a better thermoelectric response.

Graphical abstract: Doping engineering of thermoelectric transport in BNC heteronanotubes
From the themed collection: 2018 PCCP HOT Articles
Paper

Experimental and computational studies of Criegee intermediate reactions with NH3 and CH3NH2

The significance of removal of atmospheric ammonia and amines by reaction with Criegee intermediates is assessed by kinetic studies.

Graphical abstract: Experimental and computational studies of Criegee intermediate reactions with NH3 and CH3NH2
From the themed collection: Photodissociation and reaction dynamics
Open Access Paper

Tuning the shape anisotropy of loosely bound colloid-like ionic clusters in solution

We characterize the influence of the ionic ratio on the dynamic self-assembly process involving a macrocyclic tetraimidazolium molecular box and small dianionic salts into highly defined, colloid-like ionic clusters in solution, called ionoids.

Graphical abstract: Tuning the shape anisotropy of loosely bound colloid-like ionic clusters in solution
From the themed collection: 2018 PCCP HOT Articles
Open Access Paper

Crystallization kinetics of thin water films on Pt(111): effects of oxygen and carbon-monoxide adspecies

The nucleation and growth processes of ice crystallites on Pt(111) and how they are influenced by O and CO adspecies are explored using TOF-SIMS, TPD, and RHEED.

Graphical abstract: Crystallization kinetics of thin water films on Pt(111): effects of oxygen and carbon-monoxide adspecies
From the themed collection: 2018 PCCP HOT Articles
Paper

Photochemistry of 2-butenedial and 4-oxo-2-pentenal under atmospheric boundary layer conditions

The photochemical mechanism of unsaturated 1,4-dicarbonyls proceeds predominantly via a ketene–enol which isomerises to a furanone.

Graphical abstract: Photochemistry of 2-butenedial and 4-oxo-2-pentenal under atmospheric boundary layer conditions
From the themed collection: 2019 PCCP HOT Articles
Paper

Photoionization and dissociative photoionization of propynal in the gas phase: theory and experiment

Propynal (HCCCHO) is a compound of considerable astrochemical interest and observed in several interstellar objects.

Graphical abstract: Photoionization and dissociative photoionization of propynal in the gas phase: theory and experiment
From the themed collection: Photodissociation and reaction dynamics
Open Access Paper

Understanding water interactions with organic surfaces: environmental molecular beam and molecular dynamics studies of the water–butanol system

The scattering, fast and slow desorption of water molecules from solid and liquid butanol surfaces are investigated by experiments and simulations.

Graphical abstract: Understanding water interactions with organic surfaces: environmental molecular beam and molecular dynamics studies of the water–butanol system
From the themed collection: 2018 PCCP HOT Articles
Paper

Theoretical description of the thermomolecular orientation of anisotropic colloids

We describe theoretically the orientation of anisotropic colloids under a thermal field.

Graphical abstract: Theoretical description of the thermomolecular orientation of anisotropic colloids
From the themed collection: 2018 PCCP HOT Articles
Paper

Hydrogen- and oxygen-atom transfers in the thermal activation of benzene mediated by Cu2O2+ cations

The mass-selected copper oxide cluster cations Cu2O2+ are successfully prepared by laser ablation and reacted with benzene in a linear ion trap reactor.

Graphical abstract: Hydrogen- and oxygen-atom transfers in the thermal activation of benzene mediated by Cu2O2+ cations
From the themed collection: 2018 PCCP HOT Articles
Paper

A single boron atom doped boron nitride edge as a metal-free catalyst for N2 fixation

The first-principle theory has been used to predict a new metal-free single atom electrocatalyst for N2 reduction.

Graphical abstract: A single boron atom doped boron nitride edge as a metal-free catalyst for N2 fixation
From the themed collection: 2018 PCCP HOT Articles
Paper

Direct observation of product-pair correlations in rotationally inelastic collisions of ND3 with D2

Rotational product-pair correlations have been observed, while ND3 was rotationally excited, D2 was simultaneously rotationally excited and de-excited.

Graphical abstract: Direct observation of product-pair correlations in rotationally inelastic collisions of ND3 with D2
From the themed collection: Photodissociation and reaction dynamics
Paper

DEA dynamics of chlorine dioxide probed by velocity slice imaging

The dissociative electron attachment dynamics of atmospherically important chlorine dioxide (OClO) is unravelled for the first time using velocity slice imaging.

Graphical abstract: DEA dynamics of chlorine dioxide probed by velocity slice imaging
From the themed collection: Photodissociation and reaction dynamics
Paper

How reactant polarization can be used to change the effect of interference on reactive collisions

Changes in the reactants' polarization have a strong effect on the shape of the differential cross sections when they are governed by interferences between two or more mechanisms.

Graphical abstract: How reactant polarization can be used to change the effect of interference on reactive collisions
From the themed collection: Photodissociation and reaction dynamics
Paper

Isotope-selective chemistry in the Be+(2S1/2) + HOD → BeOD+/BeOH+ + H/D reaction

Low temperature reactions between laser-cooled Be+(2S1/2) ions and partially deuterated water (HOD) molecules have been investigated using an ion trap and interpreted with zero-point corrected quasi-classical trajectory calculations on a highly accurate global potential energy surface for the ground electronic state.

Graphical abstract: Isotope-selective chemistry in the Be+(2S1/2) + HOD → BeOD+/BeOH+ + H/D reaction
From the themed collection: Photodissociation and reaction dynamics
Paper

Photofragment spin-polarization measurements via magnetization quantum beats: dynamics of DI photodissociation

We report the electron-spin polarization of D atoms from the photodissociation of DI, at 213 nm and 266 nm, by measuring the magnetization quantum beats of the D atoms with a pick-up coil.

Graphical abstract: Photofragment spin-polarization measurements via magnetization quantum beats: dynamics of DI photodissociation
From the themed collection: Photodissociation and reaction dynamics
32 items

About this collection

Welcome to our online rolling collection of the hottest work published in PCCP. Here we feature all the 2019 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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