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Themed collection 2018 PCCP HOT Articles

162 items - Showing page 1 of 3
Perspective

Multi-fuel surrogate chemical kinetic mechanisms for real world applications

The most important driving force for development of detailed chemical kinetic reaction mechanisms in combustion is the desire by researchers to simulate practical systems.

Graphical abstract: Multi-fuel surrogate chemical kinetic mechanisms for real world applications
From the themed collection: 2018 PCCP HOT Articles
Perspective

On the prediction of core level binding energies in molecules, surfaces and solids

Core level binding energies, measured by X-ray photoelectron spectroscopy providing unique information regarding the chemical environment of atoms in a system, can be estimated by a diversity of state-of-the-art accurate methods here detailed.

Graphical abstract: On the prediction of core level binding energies in molecules, surfaces and solids
From the themed collection: 2018 PCCP HOT Articles
Perspective

Necessary and sufficient conditions for the successful three-phase photocatalytic reduction of CO2 by H2O over heterogeneous photocatalysts

Artificial photosynthesis has recently drawn an increasing amount of attention due to the fact that it allows for direct solar-to-chemical energy conversion.

Graphical abstract: Necessary and sufficient conditions for the successful three-phase photocatalytic reduction of CO2 by H2O over heterogeneous photocatalysts
From the themed collection: 2018 PCCP HOT Articles
Perspective

New tricks for old dogs: improving the accuracy of biomolecular force fields by pair-specific corrections to non-bonded interactions

Recent advances in parallel computing have pushed all-atom molecular dynamics simulations into an untested territory. This article reviews the applications of the NBFIX approach for testing and improving molecular dynamics force fields and discuses the implications of the NBFIX corrections for simulations of various biomolecular systems.

Graphical abstract: New tricks for old dogs: improving the accuracy of biomolecular force fields by pair-specific corrections to non-bonded interactions
From the themed collection: 2018 PCCP HOT Articles
Perspective

Mechanisms ruling the partition of solutes in ionic-liquid-based aqueous biphasic systems – the multiple effects of ionic liquids

The partition of solutes in ionic-liquid-based aqueous biphasic systems is due a multiple effect resulting from both solute–solvent and specific solute–ionic-liquid interactions.

Graphical abstract: Mechanisms ruling the partition of solutes in ionic-liquid-based aqueous biphasic systems – the multiple effects of ionic liquids
From the themed collection: 2018 PCCP HOT Articles
Perspective

Molecular cocrystals: design, charge-transfer and optoelectronic functionality

This perspective article primarily focuses on the research work related to optoelectronic properties of organic charge transfer cocrystals.

Graphical abstract: Molecular cocrystals: design, charge-transfer and optoelectronic functionality
From the themed collection: 2018 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
From the themed collection: 2018 PCCP HOT Articles
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

Cascade sensitization of triplet–triplet annihilation based photon upconversion at sub-solar irradiance

Cascade sensitization of optically dark triplets allows to increase by 20% the light output in triplet–triplet annihilation based photon upconversion.

Graphical abstract: Cascade sensitization of triplet–triplet annihilation based photon upconversion at sub-solar irradiance
From the themed collection: 2018 PCCP HOT Articles
Communication

Liquid–liquid phase coexistence in lipid membranes observed by natural abundance 1H–13C solid-state NMR

Solid-state NMR is used to detect liquid–liquid phase coexistence from randomly oriented lipid membranes with natural abundance of isotopes.

Graphical abstract: Liquid–liquid phase coexistence in lipid membranes observed by natural abundance 1H–13C solid-state NMR
From the themed collection: 2018 PCCP HOT Articles
Communication

Zeolites with isolated-framework and oligomeric-extraframework hafnium species characterized with pair distribution function analysis

PDF analysis enabled the visualization and identification of framework and extraframework HfOx species in the post-synthetically produced *BEA zeolites.

Graphical abstract: Zeolites with isolated-framework and oligomeric-extraframework hafnium species characterized with pair distribution function analysis
From the themed collection: 2018 PCCP HOT Articles
Communication

A molecular quantum switch based on tunneling in meta-D-phenol C6H4DOH

The concept of a molecular quantum switch is introduced from realistic, quantitative wavepacket analyses of tunneling switching in m-D-phenol.

Graphical abstract: A molecular quantum switch based on tunneling in meta-d-phenol C6H4DOH
From the themed collection: 2018 PCCP HOT Articles
Communication

Collective thermal transport in pure and alloy semiconductors

Suppressing collective effects from momentum-conserving phonon collisions cause fast drop in thermal conductivity at small semiconductor alloy impurity concentrations.

Graphical abstract: Collective thermal transport in pure and alloy semiconductors
From the themed collection: 2018 PCCP HOT Articles
Communication

Directing the mechanism of CO2 reduction by a Mn catalyst through surface immobilization

Immobilization of a Mn polypyridyl CO2 reduction electrocatalyst on nanocrystalline TiO2 electrodes yields an active heterogeneous system and also significantly triggers a change in voltammetric and catalytic behaviour, relative to in solution.

Graphical abstract: Directing the mechanism of CO2 reduction by a Mn catalyst through surface immobilization
From the themed collection: 2018 PCCP HOT Articles
Communication

First-principles study of intrinsic defects in formamidinium lead triiodide perovskite solar cell absorbers

Based on first-principles calculations, the intrinsic defects in FAPbI3 are investigated systematically. It is found that antisites FAI and IFA create deep levels in the band gap which can act as recombination centers.

Graphical abstract: First-principles study of intrinsic defects in formamidinium lead triiodide perovskite solar cell absorbers
From the themed collection: 2018 PCCP HOT Articles
Communication

Coordination numbers for unraveling intrinsic size effects in gold-catalyzed CO oxidation

Geometry-based reactivity descriptors, e.g., regular, generalized, and orbitalwise coordination numbers, were used for unraveling intrinsic size effects of Au nanocatalysts towards CO oxidation.

Graphical abstract: Coordination numbers for unraveling intrinsic size effects in gold-catalyzed CO oxidation
From the themed collection: 2018 PCCP HOT Articles
Communication

Inducing chemical reactivity on specific sites of a molecule using the Coulomb interaction exerted by a low energy electron

Site-specificity in the resonant attachment of low energy electrons to molecular targets is used for engineering chemical reactivity.

Graphical abstract: Inducing chemical reactivity on specific sites of a molecule using the Coulomb interaction exerted by a low energy electron
From the themed collection: 2018 PCCP HOT Articles
Communication

Maxwell-Hall access resistance in graphene nanopores

A novel finite-size scaling ansatz allows all-atom simulations to dissect the relative contributions of pore and access resistance in nanopores.

Graphical abstract: Maxwell-Hall access resistance in graphene nanopores
From the themed collection: 2018 PCCP HOT Articles
Communication

Ultrafast coherent vibrational dynamics in dimethyl methylphosphonate radical cation

Coherent vibrational dynamics drive dissociation of dimethyl methylphosphonate (DMMP) radical cation.

Graphical abstract: Ultrafast coherent vibrational dynamics in dimethyl methylphosphonate radical cation
From the themed collection: 2018 PCCP HOT Articles
Communication

An organoferroelasticity driven by molecular conformational change

We describe ferroelasticity in an organic crystal and its potential utility for damping led by the nature of molecular components.

Graphical abstract: An organoferroelasticity driven by molecular conformational change
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
Paper

Thermal conductivity of ice polymorphs: a computational study

Testing the accuracy of state of the art water models in predicting the thermal conductivity of ice polymorphs.

Graphical abstract: Thermal conductivity of ice polymorphs: a computational study
From the themed collection: 2018 PCCP HOT Articles
Paper

Site-selective reversible Diels–Alder reaction between a biphenylene-based polyarene and a semiconductor surface

A multidisciplinary study reveals the chemistry of a polycyclic conjugated molecule on a Ge(001):H surface.

Graphical abstract: Site-selective reversible Diels–Alder reaction between a biphenylene-based polyarene and a semiconductor surface
From the themed collection: 2018 PCCP HOT Articles
Paper

Bias-dependent transport properties of passivated tilted black phosphorene nanoribbons

To explore the transport properties of the passivated TPNRs, using the non-equilibrium Green's function (NEGF) technique under the DFT code.

Graphical abstract: Bias-dependent transport properties of passivated tilted black phosphorene nanoribbons
From the themed collection: 2018 PCCP HOT Articles
Paper

What dictates which ion, I or Br, mediates the growth of cubic Pd nanocrystals?

The reduction rate of Pd2+ determines which ion, I or Br, exclusively dictates the growth of cubic Pd nanocrystals.

Graphical abstract: What dictates which ion, I− or Br−, mediates the growth of cubic Pd nanocrystals?
From the themed collection: 2018 PCCP HOT Articles
Paper

Lanthanide atom substitutionally doped blue phosphorene: electronic and magnetic behaviors

Lanthanide-doped blue phosphorene is expected to become a novel dilute magnetic semiconductor material.

Graphical abstract: Lanthanide atom substitutionally doped blue phosphorene: electronic and magnetic behaviors
From the themed collection: 2018 PCCP HOT Articles
Paper

Structural transformation of h-BN overlayers on Pt(111) in oxidative atmospheres

Controlled structural transformation of h-BN overlayers on Pt(111) in oxidative atmospheres including oxygen intercalation, formation of boron oxide, and oxygen etching.

Graphical abstract: Structural transformation of h-BN overlayers on Pt(111) in oxidative atmospheres
From the themed collection: 2018 PCCP HOT Articles
Paper

Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG)

This work presents kinetic modeling efforts to evaluate the anti-knock tendency of several substituted phenols if used as gasoline additives.

Graphical abstract: Modeling study of the anti-knock tendency of substituted phenols as additives: an application of the reaction mechanism generator (RMG)
From the themed collection: 2018 PCCP HOT Articles
Open Access Paper

Probing the dynamics of photogenerated holes in doped hematite photoanodes for solar water splitting using transient absorption spectroscopy

The dynamics of photogenerated holes in doped hematite photoanodes were probed by transient absorption spectroscopy, revealing different origins for their improved photocurrents.

Graphical abstract: Probing the dynamics of photogenerated holes in doped hematite photoanodes for solar water splitting using transient absorption spectroscopy
From the themed collection: 2018 PCCP HOT Articles
Paper

When is electronic friction reliable for dynamics at a molecule–metal interface?

Conditions under which electronic friction dynamics are applicable in the nonadiabatic limit are determined by examination of three model systems.

Graphical abstract: When is electronic friction reliable for dynamics at a molecule–metal interface?
From the themed collection: 2018 PCCP HOT Articles
Paper

Molecular dynamics study of mesophase transitions upon annealing of imidazolium-based ionic liquids with long-alkyl chains

The isotropic to mesophase transition upon the long-time annealing of a 1-dodecyl-3-methylimidazolium hexafluorophosphate ionic liquid at different temperatures is illustrated.

Graphical abstract: Molecular dynamics study of mesophase transitions upon annealing of imidazolium-based ionic liquids with long-alkyl chains
From the themed collection: 2018 PCCP HOT Articles
Paper

Metathesis of Mg2FeH6 and LiNH2 leading to hydrogen production at low temperatures

The metathesis reaction between Mg2FeH6 and LiNH2 produces Li4FeH6, which provides an alternative route for synthesizing Li4FeH6 under mild conditions.

Graphical abstract: Metathesis of Mg2FeH6 and LiNH2 leading to hydrogen production at low temperatures
From the themed collection: 2018 PCCP HOT Articles
Paper

A first principle comparative study of the ionic diffusivity in LiAlO2 and NaAlO2 polymorphs for solid-state battery applications

DFT-based modelling of the ionic diffusion in LiAlO2 and NaAlO2 rationalises the larger mobility of sodium under ambient conditions.

Graphical abstract: A first principle comparative study of the ionic diffusivity in LiAlO2 and NaAlO2 polymorphs for solid-state battery applications
From the themed collection: 2018 PCCP HOT Articles
Paper

Cationic ionene as an n-dopant agent of poly(3,4-ethylenedioxythiophene)

Poly(3,4-ethylenedioxythiophene) has been n-doped using a cationic 1,4-diazabicyclo[2.2.2]octane-based ionene bearing N,N′-(meta-phenylene)dibenzamide linkages.

Graphical abstract: Cationic ionene as an n-dopant agent of poly(3,4-ethylenedioxythiophene)
From the themed collection: 2018 PCCP HOT Articles
Paper

Mechanism of ionic-liquid-based acidic aqueous biphasic system formation

This work represents a major contribution to the understanding of ionic liquid-based acidic aqueous biphasic system formation and application.

Graphical abstract: Mechanism of ionic-liquid-based acidic aqueous biphasic system formation
From the themed collection: 2018 PCCP HOT Articles
Paper

Interactions of gaseous molecules with X-ray photons and photoelectrons in AP-XPS study of solid surface in gas phase

Exploration of interactions between X-ray photons and gaseous molecules and between photoelectrons and molecules in the gas phase.

Graphical abstract: Interactions of gaseous molecules with X-ray photons and photoelectrons in AP-XPS study of solid surface in gas phase
From the themed collection: 2018 PCCP HOT Articles
Paper

The heat capacities and critical behaviors of binary ionic solutions

The screening of both Coulombic forces and solvophobic interactions increased with relative permittivity, εr,c.

Graphical abstract: The heat capacities and critical behaviors of binary ionic solutions
From the themed collection: 2018 PCCP HOT Articles
Paper

Scan-rate and vacuum pressure dependence of the nucleation and growth dynamics in a spin-crossover single crystal: the role of latent heat

A heat exchange dependence was evidenced on both the hysteresis properties and the switching dynamics of a spin-crossover single crystal.

Graphical abstract: Scan-rate and vacuum pressure dependence of the nucleation and growth dynamics in a spin-crossover single crystal: the role of latent heat
From the themed collection: 2018 PCCP HOT Articles
Paper

2D carbon sheets with negative Gaussian curvature assembled from pentagonal carbon nanoflakes

Based on the recent experimental synthesis of pentagonal graphene nanoflakes and the novel properties of penta-graphene, we report a series of 2D assembled carbon allotropes (CG568-80, CG568-180 and CG568-320) that have unusual properties.

Graphical abstract: 2D carbon sheets with negative Gaussian curvature assembled from pentagonal carbon nanoflakes
From the themed collection: 2018 PCCP HOT Articles
Open Access Paper

Spin–orbit effects in optical spectra of gold–silver trimers

Photodissociation spectra of cationic gold–silver trimers are analysed using relativistic electronic structure theories paying special attention to the importance of spin–orbit and charge transfer effects.

Graphical abstract: Spin–orbit effects in optical spectra of gold–silver trimers
From the themed collection: 2018 PCCP HOT Articles
Paper

Programed dynamical ordering in self-organization processes of a nanocube: a molecular dynamics study

Self-organization processes of a gear-shaped amphiphile molecule (1) to form a hexameric structure (nanocube, 16) were inferred from sequential dissociation processes by using molecular dynamics (MD) simulations.

Graphical abstract: Programed dynamical ordering in self-organization processes of a nanocube: a molecular dynamics study
From the themed collection: 2018 PCCP HOT Articles
Paper

Proton-induced collision dynamics on potential prebiotic sulfur species

The role of sulfur in proton-induced charge transfer is analyzed through an ab initio theoretical study of mercaptoacetonitrile HSCH2C[triple bond, length as m-dash]N with related HCN oligomers.

Graphical abstract: Proton-induced collision dynamics on potential prebiotic sulfur species
From the themed collection: 2018 PCCP HOT Articles
Paper

A neural network potential energy surface for the F + CH4 reaction including multiple channels based on coupled cluster theory

We report here a new global and full dimensional potential energy surface (PES) for the F + CH4 reaction.

Graphical abstract: A neural network potential energy surface for the F + CH4 reaction including multiple channels based on coupled cluster theory
From the themed collection: 2018 PCCP HOT Articles
Paper

Effects of hydration on the protonation state of a lysine analog crossing a phospholipid bilayer – insights from molecular dynamics and free-energy calculations

Protonation states of amino acids crossing lipid bilayers from multidimensional free energy surfaces.

Graphical abstract: Effects of hydration on the protonation state of a lysine analog crossing a phospholipid bilayer – insights from molecular dynamics and free-energy calculations
From the themed collection: 2018 PCCP HOT Articles
Open Access Paper

Neutron diffraction and gravimetric study of the manganese nitriding reaction under ammonia decomposition conditions

In situ neutron diffraction of ammonia decomposition over manganese reveals the structures of different nitrides and kinetic information about their formation.

Graphical abstract: Neutron diffraction and gravimetric study of the manganese nitriding reaction under ammonia decomposition conditions
From the themed collection: 2018 PCCP HOT Articles
Paper

Drying-induced atomic structural rearrangements in sodium-based calcium-alumino-silicate-hydrate gel and the mitigating effects of ZrO2 nanoparticles

Drying-induced nanoscopic alterations to the local atomic structure of silicate-activated slag and the mitigated effects of nano-ZrO2 are elucidated using in situ X-ray pair distribution function analysis.

Graphical abstract: Drying-induced atomic structural rearrangements in sodium-based calcium-alumino-silicate-hydrate gel and the mitigating effects of ZrO2 nanoparticles
From the themed collection: 2018 PCCP HOT Articles
Paper

Free energy calculations and molecular properties of substrate translocation through OccAB porins

We investigated with molecular modeling the translocation of simple substrates through four similar specific bacterial porins from the Acinetobacter baumannii pathogen providing structure–function analysis at the molecular level.

Graphical abstract: Free energy calculations and molecular properties of substrate translocation through OccAB porins
From the themed collection: 2018 PCCP HOT Articles
Paper

Unimolecular decomposition of formamide via direct chemical dynamics simulations

Classical chemical dynamics simulations show that formamide (NH2CHO) can dissociate via multiple pathways, either by direct dissociations or via intramolecular rearrangements to different isomers followed by dissociation.

Graphical abstract: Unimolecular decomposition of formamide via direct chemical dynamics simulations
From the themed collection: 2018 PCCP HOT Articles
Paper

Insights into exfoliation possibility of MAX phases to MXenes

Chemical exfoliation of MAX phases into two-dimensional (2D) MXenes can be considered as a major breakthrough in the synthesis of novel 2D systems.

Graphical abstract: Insights into exfoliation possibility of MAX phases to MXenes
From the themed collection: 2018 PCCP HOT Articles
Open Access Paper

Evaluating excited state atomic polarizabilities of chromophores

Ground and excited state atomic polarizabilities of the chromophores N-methyl-6-oxyquinolinium betaine and coumarin 153 have been evaluated via quantum mechanics.

Graphical abstract: Evaluating excited state atomic polarizabilities of chromophores
From the themed collection: 2018 PCCP HOT Articles
Paper

Local chemistry of the surfactant's head groups determines protein stability in reverse micelles

Protein stability in reverse micelles is determined by local chemical interactions between the surfactant molecules and the protein groups.

Graphical abstract: Local chemistry of the surfactant's head groups determines protein stability in reverse micelles
From the themed collection: 2018 PCCP HOT Articles
Paper

Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene

Mechanism of crystal jumping on heating was revealed by X-ray diffraction and computational techniques.

Graphical abstract: Anisotropic lattice softening near the structural phase transition in the thermosalient crystal 1,2,4,5-tetrabromobenzene
From the themed collection: 2018 PCCP HOT Articles
Paper

Cooperativity between hydrogen- and halogen bonds: the case of selenourea

A combined experimental/theoretical investigation on the cooperativity between hydrogen- and halogen bonds is presented. In this study, it is shown that selenourea can interact at the same time with a benzoate anion and a polarized iodine, with the two interactions influencing and enhancing each other.

Graphical abstract: Cooperativity between hydrogen- and halogen bonds: the case of selenourea
From the themed collection: 2018 PCCP HOT Articles
Paper

Self-assembly of chiral (1R,2S)-ephedrine and (1S,2S)-pseudoephedrine into low-dimensional aluminophosphate materials driven by their amphiphilic nature

Supramolecular aggregation of amphiphilic ephedrine and pseudoephedrine provokes the formation of large organic bilayers and the crystallization of low-dimensional materials.

Graphical abstract: Self-assembly of chiral (1R,2S)-ephedrine and (1S,2S)-pseudoephedrine into low-dimensional aluminophosphate materials driven by their amphiphilic nature
From the themed collection: 2018 PCCP HOT Articles
Paper

Platinized spherical supramolecular nanoassemblies of a porphyrin: facile synthesis and excellent catalytic recyclability

Spherical TPPNH2 porphyrin nanostructures of excellent self-platinization capability are facilely assembled. The nanocomposites display excellent catalytic recyclability and stability.

Graphical abstract: Platinized spherical supramolecular nanoassemblies of a porphyrin: facile synthesis and excellent catalytic recyclability
From the themed collection: 2018 PCCP HOT Articles
Paper

Predicting anisotropic thermal displacements for hydrogens from solid-state NMR: a study on hydrogen bonding in polymorphs of palmitic acid

Solid-state NMR and DFT methods establish anisotropic thermal displacements for COOH hydrogens in several polymorphs of palmitic acid.

Graphical abstract: Predicting anisotropic thermal displacements for hydrogens from solid-state NMR: a study on hydrogen bonding in polymorphs of palmitic acid
From the themed collection: 2018 PCCP HOT Articles
Open Access Paper

Monitoring the formation of PtNi nanoalloys supported on hollow graphitic spheres using in situ pair distribution function analysis

Disorder/order transition in PtNi nanoalloys on hollow graphitic carbons for fuel cell applications depends strongly on heating and cooling protocols as conclusively shown using in situ XRD and PDF analyses.

Graphical abstract: Monitoring the formation of PtNi nanoalloys supported on hollow graphitic spheres using in situ pair distribution function analysis
From the themed collection: 2018 PCCP HOT Articles
Paper

High-resolution synchrotron terahertz investigation of the large-amplitude hydrogen bond librational band of (HCN)2

The high-resolution terahertz absorption spectrum of the large-amplitude intermolecular donor librational band ν18 of the homodimer (HCN)2 has been recorded by means of long-path static gas-phase Fourier transform spectroscopy at 207 K employing a highly brilliant electron storage ring source.

Graphical abstract: High-resolution synchrotron terahertz investigation of the large-amplitude hydrogen bond librational band of (HCN)2
From the themed collection: 2018 PCCP HOT Articles
Paper

Nuclear quantum effects on the liquid–liquid phase transition of a water-like monatomic liquid

The liquid–liquid phase transition of a classical monatomic liquid shifts towards low-temperatures and high-pressures when nuclear quantum effects are included.

Graphical abstract: Nuclear quantum effects on the liquid–liquid phase transition of a water-like monatomic liquid
From the themed collection: 2018 PCCP HOT Articles
Paper

Platinum microelectrodes on gadolinia doped ceria single crystals – bulk properties and electrode kinetics

Gadolinia doped ceria single crystals were characterized in microelectrode geometry enabling characterization of material properties and interfacial kinetics independently.

Graphical abstract: Platinum microelectrodes on gadolinia doped ceria single crystals – bulk properties and electrode kinetics
From the themed collection: 2018 PCCP HOT Articles
Paper

Control of triplet state generation in heavy atom-free BODIPY–anthracene dyads by media polarity and structural factors

Heavy atom-free BODIPY–anthracene dyads show triplet excited state formation via PeT, controlled by molecular rotation and environmental polarity.

Graphical abstract: Control of triplet state generation in heavy atom-free BODIPY–anthracene dyads by media polarity and structural factors
From the themed collection: 2018 PCCP HOT Articles
Paper

The molecular mechanism of the inhibition effects of PVCaps on the growth of sI hydrate: an unstable adsorption mechanism

Adsorption and non-binding-hydrate sites produce synergistic effects that lead to unstable adsorption and inhibition effects (recurring destruction of hydrate).

Graphical abstract: The molecular mechanism of the inhibition effects of PVCaps on the growth of sI hydrate: an unstable adsorption mechanism
From the themed collection: 2018 PCCP HOT Articles
Paper

Revealing dynamically-organized receptor ion channel clusters in live cells by a correlated electric recording and super-resolution single-molecule imaging approach

Correlating single-molecule fluorescence photo-bleaching step analysis and single-molecule super-resolution imaging, our findings for the clustering effect of the NMDA receptor ion channel on the live cell membranes provide a new and significant understanding of the structure–function relationship of NMDA receptors.

Graphical abstract: Revealing dynamically-organized receptor ion channel clusters in live cells by a correlated electric recording and super-resolution single-molecule imaging approach
From the themed collection: 2018 PCCP HOT Articles
Paper

New carbon allotropes in sp + sp3 bonding networks consisting of C8 cubes

We identify using ab initio calculations new types of three-dimensional carbon allotrope constructed by inserting acetylenic or diacetylenic bonds into a body-centered cubic C8 lattice.

Graphical abstract: New carbon allotropes in sp + sp3 bonding networks consisting of C8 cubes
From the themed collection: 2018 PCCP HOT Articles
Paper

Acceleration of bursty multiprotein target search kinetics on DNA by colocalisation

Proteins are capable of locating specific targets on DNA by employing a facilitated diffusion process with intermittent 1D and 3D search steps. We here uncover the implications of colocalisation of protein production and DNA binding sites via computer simulations.

Graphical abstract: Acceleration of bursty multiprotein target search kinetics on DNA by colocalisation
From the themed collection: 2018 PCCP HOT Articles
Paper

Pressure-induced abnormal ionic–polaronic–ionic transition sequences in AgBr

From impedance spectra measurements, an abnormal pressure-induced ionic–polaronic–ionic transition sequence was found in the ionic conductor AgBr.

Graphical abstract: Pressure-induced abnormal ionic–polaronic–ionic transition sequences in AgBr
From the themed collection: 2018 PCCP HOT Articles
Paper

Negative effective Li transference numbers in Li salt/ionic liquid mixtures: does Li drift in the “Wrong” direction?

Due to association with anions and an inverted drift direction in an electric field, Li+ cations have negative effective transference numbers.

Graphical abstract: Negative effective Li transference numbers in Li salt/ionic liquid mixtures: does Li drift in the “Wrong” direction?
From the themed collection: 2018 PCCP HOT Articles
Paper

Re-examining ammonia addition to the Criegee intermediate: converging to chemical accuracy

Theory shows ammonia is unlikely to be significant in Criegee chemistry and demonstrates the importance of perturbative quadruple excitations in Criegee chemistry.

Graphical abstract: Re-examining ammonia addition to the Criegee intermediate: converging to chemical accuracy
From the themed collection: 2018 PCCP HOT Articles
162 items - Showing page 1 of 3

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.

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