Jump to main content
Jump to site search

Themed collection 2018 PCCP HOT Articles

51 items
Perspective

Field-, strain- and light-induced superconductivity in organic strongly correlated electron systems

In this perspective, our recent progress in the development of novel SC organic FETs was reviewed, in which organic strongly correlated electron materials were utilised as channel materials.

Graphical abstract: Field-, strain- and light-induced superconductivity in organic strongly correlated electron systems
From the themed collection: 2018 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: 2018 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: 2018 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: 2018 PCCP HOT Articles
Open Access Paper

Absolute and relative-rate measurement of the rate coefficient for reaction of perfluoro ethyl vinyl ether (C2F5OCF[double bond, length as m-dash]CF2) with OH

The rate coefficient (k1) for the reaction of OH radicals with perfluoro ethyl vinyl ether (PEVE, C2F5OCF[double bond, length as m-dash]CF2) is given by k1(T) = 6.0 × 10−13 exp[(480 ± 38/T)] cm3 molecule−1 s−1.

Graphical abstract: Absolute and relative-rate measurement of the rate coefficient for reaction of perfluoro ethyl vinyl ether (C2F5OCF [[double bond, length as m-dash]] CF2) with OH
From the themed collection: 2018 PCCP HOT Articles
Paper

Binding affinity prediction of nanobody–protein complexes by scoring of molecular dynamics trajectories

Accurate binding affinity prediction of modelled nanobody–protein complexes by using the assistance of molecular dynamics simulations for achieving stable conformations.

Graphical abstract: Binding affinity prediction of nanobody–protein complexes by scoring of molecular dynamics trajectories
From the themed collection: 2018 PCCP HOT Articles
Paper

Hierarchical formation of Fe-9eG supramolecular networks via flexible coordination bonds

Using STM imaging/manipulations and DFT calculations, we display the hierarchical formation of supramolecular networks on Au(111) via flexible coordination bonds.

Graphical abstract: Hierarchical formation of Fe-9eG supramolecular networks via flexible coordination bonds
From the themed collection: 2018 PCCP HOT Articles
Paper

Efficient interfacial charge transfer through plasmon sensitized Ag@Bi2O3 hierarchical photoanodes for photoelectrocatalytic degradation of chlorinated phenols

Understanding the interfacial charge transfer behavior of plasmonically active Ag decorated hierarchical Bi2O3 photoanodes for the photo-electro-oxidation of chlorinated phenols.

Graphical abstract: Efficient interfacial charge transfer through plasmon sensitized Ag@Bi2O3 hierarchical photoanodes for photoelectrocatalytic degradation of chlorinated phenols
From the themed collection: 2018 PCCP HOT Articles
Paper

Tuning the indirect–direct band gap transition in the MoS2−xSex armchair nanotube by diameter modulation

The indirect–direct band gap transition is observed in armchair nanotubes MoSSe and MoSe2 by diameter modulation.

Graphical abstract: Tuning the indirect–direct band gap transition in the MoS2−xSex armchair nanotube by diameter modulation
From the themed collection: 2018 PCCP HOT Articles
Paper

Polymerization kinetics of a multi-functional silica precursor studied using a novel Monte Carlo simulation technique

Evolution of the shape of a polymer during various stages of polymerization.

Graphical abstract: Polymerization kinetics of a multi-functional silica precursor studied using a novel Monte Carlo simulation technique
From the themed collection: 2018 PCCP HOT Articles
Paper

Analysis of the conformational properties of amine ligands at the gold/water interface with QM, MM and QM/MM simulations

We describe a strategy of integrating quantum mechanical (QM), hybrid quantum mechanical/molecular mechanical (QM/MM) and MM simulations to analyze the physical properties of a solid/water interface.

Graphical abstract: Analysis of the conformational properties of amine ligands at the gold/water interface with QM, MM and QM/MM simulations
From the themed collection: 2018 PCCP HOT Articles
Paper

Excited state energy fluctuations in the Fenna–Matthews–Olson complex from molecular dynamics simulations with interpolated chromophore potentials

Environmental fluctuation of pigment excitation energies in the Fenna–Matthews–Olson complex is investigated by our realistic interpolated potential model.

Graphical abstract: Excited state energy fluctuations in the Fenna–Matthews–Olson complex from molecular dynamics simulations with interpolated chromophore potentials
From the themed collection: 2018 PCCP HOT Articles
Paper

Fundamental peak disappears upon binding of a noble gas: a case of the vibrational spectrum of PtCO in an argon matrix

Anharmonic vibrational state calculations were performed for PtCO and Ar–PtCO via the direct vibrational configuration interaction (VCI) method to get insights into the anomalous effect of a solid argon matrix on the vibrational spectra of PtCO.

Graphical abstract: Fundamental peak disappears upon binding of a noble gas: a case of the vibrational spectrum of PtCO in an argon matrix
From the themed collection: 2018 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
From the themed collection: 2018 PCCP HOT Articles
Open Access 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
Paper

Effects of third-order susceptibility in sum frequency generation spectra: a molecular dynamics study in liquid water

χ (2) and χ(3) at charged interfaces in SFG spectroscopy are distinctively calculated using MD simulations.

Graphical abstract: Effects of third-order susceptibility in sum frequency generation spectra: a molecular dynamics study in liquid water
From the themed collection: 2018 PCCP HOT Articles
Paper

A general spin-complete spin-flip configuration interaction method

A new spin-complete spin-flip configuration interaction (SF-CI) method was developed using the ORMAS-CI algorithm, along with a perturbative correction for capturing dynamic and non-dynamic correlation.

Graphical abstract: A general spin-complete spin-flip configuration interaction method
From the themed collection: 2018 PCCP HOT Articles
Paper

Self-assembly of 1,3,5-benzenetribenzoic acid on Ag and Cu at the liquid/solid interface

Big difference: molecules of benzenetribenzoic acid are disordered on Cu but highly organised on Ag, forming a monopodal row structure.

Graphical abstract: Self-assembly of 1,3,5-benzenetribenzoic acid on Ag and Cu at the liquid/solid interface
From the themed collection: 2018 PCCP HOT Articles
Paper

Largely enhanced dielectric constant of PVDF nanocomposites through a core–shell strategy

Core–shell structured TiO2@C nanowires were synthesized and the dielectric properties of the nanocomposites could be largely enhanced after incorporating these core–shell structured nanowires.

Graphical abstract: Largely enhanced dielectric constant of PVDF nanocomposites through a core–shell strategy
From the themed collection: 2018 PCCP HOT Articles
Paper

Maximizing the absorption of small cosolutes inside neutral hydrogels: steric exclusion versus hydrophobic adhesion

In this work the equilibrium absorption of nanometric cosolutes (which could represent drugs, reactants, small globular proteins and other kind of biomacromolecules) inside neutral hydrogels is studied.

Graphical abstract: Maximizing the absorption of small cosolutes inside neutral hydrogels: steric exclusion versus hydrophobic adhesion
From the themed collection: 2018 PCCP HOT Articles
Paper

Characterisation of the electronic structure of galvinoxyl free radical by variable energy UPS, XPS and NEXAFS spectroscopy

UPS, XPS and NEXAFS spectra of persistent free radical galvinoxyl are assigned using theoretical ΔDFT and TDDFT methods.

Graphical abstract: Characterisation of the electronic structure of galvinoxyl free radical by variable energy UPS, XPS and NEXAFS spectroscopy
From the themed collection: 2018 PCCP HOT Articles
Paper

Solvent-mediated aggregate formation of PNDIT2: decreasing the available conformational subspace by introducing locally highly ordered domains

Time-resolved EPR spectroscopy proves aggregation of PNDIT2 to introduce highly ordered domains and to change the exciton delocalisation mode.

Graphical abstract: Solvent-mediated aggregate formation of PNDIT2: decreasing the available conformational subspace by introducing locally highly ordered domains
From the themed collection: 2018 PCCP HOT Articles
Paper

Improvement of the photovoltaic parameters of perovskite solar cells using a reduced-graphene-oxide-modified titania layer and soluble copper phthalocyanine as a hole transporter

Graphene modified mesoporous titania for perovskite solar cells.

Graphical abstract: Improvement of the photovoltaic parameters of perovskite solar cells using a reduced-graphene-oxide-modified titania layer and soluble copper phthalocyanine as a hole transporter
From the themed collection: 2018 PCCP HOT Articles
Paper

Phonon thermal transport in a graphene/MoSe2 van der Waals heterobilayer

Combining the best of different monolayers in one ultimate van der Waals (vdW) heterostructure is an appealing approach for practical applications.

Graphical abstract: Phonon thermal transport in a graphene/MoSe2 van der Waals heterobilayer
From the themed collection: 2018 PCCP HOT Articles
Paper

Revealing at the molecular level the role of the surfactant in the enhancement of the thermal properties of the gold nanofluid system used for concentrating solar power

A surfactant acts as a kind of net around gold that enhances at the molecular level the gold nanofluid thermal properties.

Graphical abstract: Revealing at the molecular level the role of the surfactant in the enhancement of the thermal properties of the gold nanofluid system used for concentrating solar power
From the themed collection: 2018 PCCP HOT Articles
Open Access Paper

A charge polarization model for the metal-specific activity of superoxide dismutases

EPR shows that the angular position of the histidine-171 ligand likely plays an important role in metal-selective activities of Mn/FeSODs.

Graphical abstract: A charge polarization model for the metal-specific activity of superoxide dismutases
From the themed collection: 2018 PCCP HOT Articles
Paper

On the origin of high-temperature phenomena in Pt/Al2O3

This study shows a complex interplay between the adsorbate, metal particles and underlying support, which causes dynamic changes at the metal–support interface and governs the behavior and properties of highly-dispersed nanosystems.

Graphical abstract: On the origin of high-temperature phenomena in Pt/Al2O3
From the themed collection: 2018 PCCP HOT Articles
Paper

KL double core hole pre-edge states of HCl

The formation of double core hole pre-edge states of the form 1s−12p−1(1,3P)σ*,nl for HCl, located on the binding energy scale as deep as 3 keV, has been investigated by means of a high resolution single channel electron spectroscopy technique recently developed for the hard X-ray region.

Graphical abstract: KL double core hole pre-edge states of HCl
From the themed collection: 2018 PCCP HOT Articles
Paper

Analysis of competitive binding of several metal cations by graphene oxide reveals the quantity and spatial distribution of carboxyl groups on its surface

GO contains two different types of binding sites, bonding to which results either in high or low NMR relaxivity of resulted Gd3+–GO and Mn2+–GO solutions.

Graphical abstract: Analysis of competitive binding of several metal cations by graphene oxide reveals the quantity and spatial distribution of carboxyl groups on its surface
From the themed collection: 2018 PCCP HOT Articles
Paper

Probing molecular forces in multi-component physiological membranes

By combining MD simulations and the newly developed Lipid-Force Distribution Analysis (L-FDA), we explore force transmission in complex multi-component membrane models mimicking eukaryotic organelles. We found that the chemical-moiety based segmentation at membrane interfaces revealed a distinctive distribution of bonded and non-bonded forces in diverse membrane environment.

Graphical abstract: Probing molecular forces in multi-component physiological membranes
From the themed collection: 2018 PCCP HOT Articles
Paper

Improved multivariate analysis for fast and selective monitoring of structural dynamics by in situ X-ray powder diffraction

New algorithms for peak alignment of diffraction profiles and advanced multivariate analysis allow improving structural characterization by in situ experiments.

Graphical abstract: Improved multivariate analysis for fast and selective monitoring of structural dynamics by in situ X-ray powder diffraction
From the themed collection: 2018 PCCP HOT Articles
Paper

Energy level diagram of HC(NH2)2PbI3 single crystal evaluated by electrical and optical analyses

Energy level diagram of the HC(NH2)2PbI3 single crystal evaluated in this study.

Graphical abstract: Energy level diagram of HC(NH2)2PbI3 single crystal evaluated by electrical and optical analyses
From the themed collection: 2018 PCCP HOT Articles
Paper

Towards understanding the behavior of polyelectrolyte–surfactant mixtures at the water/vapor interface closer to technologically-relevant conditions

The adsorption of technologically relevant polyelectrolyte–surfactant mixtures at fluid interfaces was studied by neutron reflectometry and surface tensiometry.

Graphical abstract: Towards understanding the behavior of polyelectrolyte–surfactant mixtures at the water/vapor interface closer to technologically-relevant conditions
From the themed collection: 2018 PCCP HOT Articles
Paper

Steric charge

Steric charge is an informative descriptor providing novel insights to appreciate the steric effect and stereoselectivity for chemical processes and transformations.

Graphical abstract: Steric charge
From the themed collection: 2018 PCCP HOT Articles
Paper

Anomalies in the low frequency vibrational density of states for a polymer with intrinsic microporosity – the Boson peak of PIM-1

For the first time the low frequency vibrational density of states is reported for a polymer with intrinsic microporosity.

Graphical abstract: Anomalies in the low frequency vibrational density of states for a polymer with intrinsic microporosity – the Boson peak of PIM-1
From the themed collection: 2018 PCCP HOT Articles
Paper

Solvent and concentration effects on highly defined, colloid-like ionic clusters in solution

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

Graphical abstract: Solvent and concentration effects on highly defined, colloid-like ionic clusters in solution
From the themed collection: 2018 PCCP HOT Articles
Paper

Multiscale simulations of ligand adsorption and exchange on gold nanoparticles

Multiscale simulations of CTAB/PEG-SH ligand adsorption and exchange kinetics on gold nanoparticles.

Graphical abstract: Multiscale simulations of ligand adsorption and exchange on gold nanoparticles
From the themed collection: 2018 PCCP HOT Articles
Paper

Analyses of trajectory on-the-fly based on the global reaction route map

A methodology to analyze a trajectory on-the-fly (TOF) based on a global reaction route map consisting of intrinsic reaction coordinate (IRC) pathways is proposed.

Graphical abstract: Analyses of trajectory on-the-fly based on the global reaction route map
From the themed collection: 2018 PCCP HOT Articles
Paper

Heat of adsorption, adsorption stress, and optimal storage of methane in slit and cylindrical carbon pores predicted by classical density functional theory

Temperature, pressure and pore-size dependences of the heat of adsorption, adsorption stress, and adsorption capacity of methane in simple models of slit and cylindrical carbon pores are studied using classical density functional theory and Monte-Carlo simulation.

Graphical abstract: Heat of adsorption, adsorption stress, and optimal storage of methane in slit and cylindrical carbon pores predicted by classical density functional theory
From the themed collection: 2018 PCCP HOT Articles
Paper

Discrimination between hydrogen bonding and protonation in the spectra of a surface-enhanced Raman sensor

Adsorbed mercaptopyridine can sense hydrogen-bonding because the ring breathing mode has a different frequency from bare and protonated species.

Graphical abstract: Discrimination between hydrogen bonding and protonation in the spectra of a surface-enhanced Raman sensor
From the themed collection: 2018 PCCP HOT Articles
Paper

Rainbows, supernumerary rainbows and interference effects in the angular scattering of chemical reactions: an investigation using Heisenberg's S matrix programme

Rainbow and supernumerary rainbow in the angular scattering of a state-to-state chemical reaction.

Graphical abstract: Rainbows, supernumerary rainbows and interference effects in the angular scattering of chemical reactions: an investigation using Heisenberg's S matrix programme
From the themed collection: 2018 PCCP HOT Articles
Paper

Two-step synthesis and characterization of vertically stacked SnS–WS2 and SnS–MoS2 p–n heterojunctions

A robust way to synthesize bottom-up p–n junction based on SnS–WS2 and SnS–MoS2 heterostructures by two-step CVD.

Graphical abstract: Two-step synthesis and characterization of vertically stacked SnS–WS2 and SnS–MoS2 p–n heterojunctions
From the themed collection: 2018 PCCP HOT Articles
Paper

Energy transfer and charge separation dynamics in photoexcited pyrene–bodipy molecular dyads

Energy and/or electron transfer is observed in pyrene–bodipy dyads in apolar/polar solvents using fs spectroscopy.

Graphical abstract: Energy transfer and charge separation dynamics in photoexcited pyrene–bodipy molecular dyads
From the themed collection: 2018 PCCP HOT Articles
Paper

Atomic adsorption on graphene with a single vacancy: systematic DFT study through the periodic table of elements

Atomic adsorption on graphene with a single vacancy is analyzed over the first six rows of the periodic table of elements.

Graphical abstract: Atomic adsorption on graphene with a single vacancy: systematic DFT study through the periodic table of elements
From the themed collection: 2018 PCCP HOT Articles
Paper

Binding energies of hydrated cobalt(II) by collision-induced dissociation and theoretical studies: evidence for a new critical size

Thermochemical determination of Co2+(H2O)x, where x = 4–11, hydration energies by guided ion beam tandem mass spectrometry and using quantum chemical calculations.

Graphical abstract: Binding energies of hydrated cobalt(ii) by collision-induced dissociation and theoretical studies: evidence for a new critical size
From the themed collection: 2018 PCCP HOT Articles
Paper

Photon-mediated hybridization of molecular vibrational states

The formation of polaritons with tunable contributions from the bonds of two different molecules is demonstrated in a microfluidic device.

Graphical abstract: Photon-mediated hybridization of molecular vibrational states
From the themed collection: 2018 PCCP HOT Articles
Paper

Influence of macroscopic defects on the corrosion behavior of U–0.79 wt%Ti alloy in sodium chloride solution

The local physical chemistry of the corrosion behavior of a U–Ti alloy was studied via the scanning electrochemical composite probe (SECP) technique.

Graphical abstract: Influence of macroscopic defects on the corrosion behavior of U–0.79 wt%Ti alloy in sodium chloride solution
From the themed collection: 2018 PCCP HOT Articles
Open Access Paper

Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory

The combination of density functional theory (DFT) with a multiconfigurational wave function is an efficient way to include dynamical correlation in calculations with multiconfiguration self-consistent field wave functions.

Graphical abstract: Exploration of H2 binding to the [NiFe]-hydrogenase active site with multiconfigurational density functional theory
From the themed collection: 2018 PCCP HOT Articles
Paper

Filament dynamics in confined chemical gardens and in filiform corrosion

Once rescaled by the preferred wavenumber ω* of the curvature power spectrum, both filiform corrosion and chemical garden filaments display similar dynamics.

Graphical abstract: Filament dynamics in confined chemical gardens and in filiform corrosion
From the themed collection: 2018 PCCP HOT Articles
Paper

Development of a reactive force field for the Fe–C interaction to investigate the carburization of iron

The excellent performance of carbon diffusion measurements with ReaxFF compared to MEAM is presented.

Graphical abstract: Development of a reactive force field for the Fe–C interaction to investigate the carburization of iron
From the themed collection: 2018 PCCP HOT Articles
Paper

An analysis of the explosion limits of hydrogen/oxygen mixtures with nonlinear chain reactions

The ignition boundary of hydrogen/oxygen mixtures is a Z-shaped curve in the pressure–temperature space, demonstrating the existence of three explosion limits.

Graphical abstract: An analysis of the explosion limits of hydrogen/oxygen mixtures with nonlinear chain reactions
From the themed collection: 2018 PCCP HOT Articles
51 items

About this collection

Welcome to our online rolling collection of the hottest work published in PCCP. Here we feature all the 2018 PCCP articles highlighted as HOT by the handling editor or our referees. Congratulations to all the authors whose articles are featured.

Spotlight

Advertisements