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Themed collection 2018 PCCP HOT Articles

470 items - Showing page 1 of 7
Perspective

Block copolymer self-assembly in ionic liquids

Recent developments in block copolymer self-assembly in ionic liquids are reviewed from both fundamental and applied aspects.

Graphical abstract: Block copolymer self-assembly in ionic liquids
From the themed collection: 2018 PCCP HOT Articles
Perspective

Superatom chemistry: promising properties of near-spherical noble metal clusters

Atomic angular moments are nearly quenched in bonded structures, but superatoms in cylindrical environments develop molecular orbital moments.

Graphical abstract: Superatom chemistry: promising properties of near-spherical noble metal clusters
From the themed collection: 2018 PCCP HOT Articles
Perspective

Photoinduced charge transfer by one and two-photon absorptions: physical mechanisms and applications

We review photoinduced charge transfer in organic solar cells without and with an external electric field and then we introduce the visualization methods of the transition density, charge difference density and transition density matrix for the analysis of the photoinduced charge transfer in a neutral system and a charged system excited by one-photon and two-photon absorption.

Graphical abstract: Photoinduced charge transfer by one and two-photon absorptions: physical mechanisms and applications
From the themed collection: 2018 PCCP HOT Articles
Perspective

What's in a name? ‘Coinage-metal’ non-covalent bonds and their definition

Isomorphism among angular geometries of halogen- and ‘coinage metal’-bonded complexes of water.

Graphical abstract: What's in a name? ‘Coinage-metal’ non-covalent bonds and their definition
From the themed collection: 2018 PCCP HOT Articles
Perspective

Is a cross-β-sheet structure of low molecular weight peptides necessary for the formation of fibrils and peptide hydrogels?

Using both theory and experiment, we identify two oligomer structures formed by tripeptides in aqueous solutions.

Graphical abstract: Is a cross-β-sheet structure of low molecular weight peptides necessary for the formation of fibrils and peptide hydrogels?
From the themed collection: 2018 PCCP HOT Articles
Perspective

Understanding the ionic conductivity maximum in doped ceria: trapping and blocking

Ionic conductivity is systematically predicted by only a few migration energies from first-principles DFT calculations combined with Kinetic Monte Carlo simulations.

Graphical abstract: Understanding the ionic conductivity maximum in doped ceria: trapping and blocking
From the themed collection: 2018 PCCP HOT Articles
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

An Ab initio study on the photophysics of tris(salicylideneaniline)

Sequential excited-state proton transfers result in multiple band fluorescence spectrum.

Graphical abstract: An Ab initio study on the photophysics of tris(salicylideneaniline)
From the themed collection: 2018 PCCP HOT Articles
Communication

Probing ultrafast dynamics during and after passing through conical intersections

Time-resolved photoelectron spectroscopy using vacuum-UV probe pulses enables observing ultrafast dynamics during and after passing through conical intersections.

Graphical abstract: Probing ultrafast dynamics during and after passing through conical intersections
From the themed collection: 2018 PCCP HOT Articles
Communication

Simultaneous activity and surface area measurements on single mesoporous nanoparticle aggregates

The underpotential deposition of hydrogen and the hydrogen evolution reaction is studied at individual mesoporous nanoparticles. This work shows how the electroactive surface area and catalytic activity of these individual particles can be simultaneously measured.

Graphical abstract: Simultaneous activity and surface area measurements on single mesoporous nanoparticle aggregates
From the themed collection: 2018 PCCP HOT Articles
Communication

Electron transfer characteristics of 2′-deoxy-2′-fluoro-arabinonucleic acid, a nucleic acid with enhanced chemical stability

The non-biological nucleic acid 2′F-ANA may be of use in nanobiotechnology because it combines greater chemical stability than DNA with comparable charge conduction properties.

Graphical abstract: Electron transfer characteristics of 2′-deoxy-2′-fluoro-arabinonucleic acid, a nucleic acid with enhanced chemical stability
From the themed collection: 2018 PCCP HOT Articles
Communication

Visible light-triggered fluorescence and pH modulation using metastable-state photoacids and BODIPY

Small changes in the pH gradient play a critical role in numerous biological and chemical pathways.

Graphical abstract: Visible light-triggered fluorescence and pH modulation using metastable-state photoacids and BODIPY
From the themed collection: 2018 PCCP HOT Articles
Communication

Relationship between electron–phonon interaction and low-frequency Raman anisotropy in high-mobility organic semiconductors

Raman spectroscopy and calculations probe the impact of low-frequency vibrations in anisotropic electron–phonon interaction.

Graphical abstract: Relationship between electron–phonon interaction and low-frequency Raman anisotropy in high-mobility organic semiconductors
From the themed collection: 2018 PCCP HOT Articles
Communication

Reliable and computationally affordable prediction of the energy gap of (TiO2)n (10 ≤ n ≤ 563) nanoparticles from density functional theory

Suitable and practical way to estimate Ogap of TiO2 nanoparticles containing up to thousands of atoms from computationally affordable relativistic all-electron calculations with a numerical atomic centered orbital basis set.

Graphical abstract: Reliable and computationally affordable prediction of the energy gap of (TiO2)n (10 ≤ n ≤ 563) nanoparticles from density functional theory
From the themed collection: 2018 PCCP HOT Articles
Communication

Glass formation of a DMSO–water mixture probed with a photosynthetic pigment

We demonstrate an experimental method for probing the glass transition of hydrogen-bonded liquids and for identifying their dynamic heterogeneities.

Graphical abstract: Glass formation of a DMSO–water mixture probed with a photosynthetic pigment
From the themed collection: 2018 PCCP HOT Articles
Communication

Vibrational quantum graphs and their application to the quantum dynamics of CH5+

The first application of quantum-graph theory to molecular vibrations helps understand the low-energy vibrational quantum dynamics of CH5+.

Graphical abstract: Vibrational quantum graphs and their application to the quantum dynamics of CH5+
From the themed collection: 2018 PCCP HOT Articles
Open Access Communication

The impact of tensorial temperature on equilibrium thermodynamics

By studying a sessile water droplet, it is shown that tensorial temperature leads to the wrong thermodynamics.

Graphical abstract: The impact of tensorial temperature on equilibrium thermodynamics
From the themed collection: 2018 PCCP HOT Articles
Open Access Communication

Probing heterogeneity of NIR induced secondary fluorescence from DNA-stabilized silver nanoclusters at the single molecule level

Heterogeneities of NIR induced secondary fluorescence from individual DNA-stabilized silver nanoclusters probed by time-correlated single photon counting.

Graphical abstract: Probing heterogeneity of NIR induced secondary fluorescence from DNA-stabilized silver nanoclusters at the single molecule level
From the themed collection: 2018 PCCP HOT Articles
Communication

Intermediate length-scale chirality related to the vibrational circular dichroism intensity enhancement upon fibril formation in a gelation process

The VCD intensity enhancement occurring upon fibril formation arises from the second out of the three hierarchical tiers of chirality.

Graphical abstract: Intermediate length-scale chirality related to the vibrational circular dichroism intensity enhancement upon fibril formation in a gelation process
From the themed collection: 2018 PCCP HOT Articles
Communication

The very long-term physical aging of glassy polymers

The thermodynamic state of polymer glasses aged over 30 years reveals the existence of a metastable state with partial equilibrium recovery.

Graphical abstract: The very long-term physical aging of glassy polymers
From the themed collection: 2018 PCCP HOT Articles
Communication

Planar pentacoordinate carbon in CGa5+ derivatives

A single isoelectronic substitution by a smaller sized element, Be, is enough to stabilize a CGa5+ cluster with a planar pentacoordinate carbon at the centre.

Graphical abstract: Planar pentacoordinate carbon in CGa5+ derivatives
From the themed collection: 2018 PCCP HOT Articles
Communication

Thermal equilibration between excited states or solvent effects: unveiling the origins of anomalous emissions in heteroleptic Ru(II) complexes

Thermal equilibration between excited states or solvent effects: unveiling the origins of anti-Kasha emissions in heteroleptic [Ru(H)(CO)(N^N)(tpp)2]+ complexes.

Graphical abstract: Thermal equilibration between excited states or solvent effects: unveiling the origins of anomalous emissions in heteroleptic Ru(ii) complexes
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

Novel isochoric measurement of the onset of vapor–liquid phase transition using differential scanning calorimetry

Dew point measurements of methane/ethane gas mixture using isochoric DSC method.

Graphical abstract: Novel isochoric measurement of the onset of vapor–liquid phase transition using differential scanning calorimetry
From the themed collection: 2018 PCCP HOT Articles
Paper

A 4,4′-bis(2-benzoxazolyl)stilbene luminescent probe: assessment of aggregate formation through photophysics experiments and quantum-chemical calculations

A combination of experimental and quantum mechanical investigations is applied to the study of the optical features of 4,4′-bis(2-benzoxazolyl)stilbene (BBS) dissolved in solution or in a poly(L-lactic acid) (PLA) thermoplastic matrix at different concentrations.

Graphical abstract: A 4,4′-bis(2-benzoxazolyl)stilbene luminescent probe: assessment of aggregate formation through photophysics experiments and quantum-chemical calculations
From the themed collection: 2018 PCCP HOT Articles
Paper

Assignment of photoelectron spectra of intramolecular silicon complexes: 1-vinyl- and 1-phenylsilatranes

The problematic photoelectron spectra of 1-vinyl- and 1-phenylsilatranes were theoretically studied and the correlation between the VIE and the dSiN was proposed to be used for the identification of orbitals in the Si←N coordination bond in XSi[OCH2CH2]3N.

Graphical abstract: Assignment of photoelectron spectra of intramolecular silicon complexes: 1-vinyl- and 1-phenylsilatranes
From the themed collection: 2018 PCCP HOT Articles
Paper

The RbSr 2Σ+ ground state investigated via spectroscopy of hot and ultracold molecules

A synthesis of information from ab initio calculations and molecular spectroscopy allows a comprehensive description of the RbSr 2Σ+ ground-state potential.

Graphical abstract: The RbSr 2Σ+ ground state investigated via spectroscopy of hot and ultracold molecules
From the themed collection: 2018 PCCP HOT Articles
Paper

Synthesis of corrugated C-based nanostructures by Br-corannulene oligomerization

The structure and electronic properties of carbon-based nanostructures obtained by metal surface assisted synthesis is highly dependent on the nature of the precursor molecule.

Graphical abstract: Synthesis of corrugated C-based nanostructures by Br-corannulene oligomerization
From the themed collection: 2018 PCCP HOT Articles
Paper

Pressure-dependent kinetics of methyl formate reactions with OH at combustion, atmospheric and interstellar temperatures

Pressure dependence occurs in bimolecular hydrogen abstraction reactions at combustion, atmospheric and interstellar temperatures.

Graphical abstract: Pressure-dependent kinetics of methyl formate reactions with OH at combustion, atmospheric and interstellar temperatures
From the themed collection: 2018 PCCP HOT Articles
Paper

A high pressure Raman study on confined individual iodine molecules as molecular probes of structural collapse in the AlPO4-5 framework

The individual iodine molecules in the channels of AlPO4-5 can be regarded as molecular probes to detect its structural collapse.

Graphical abstract: A high pressure Raman study on confined individual iodine molecules as molecular probes of structural collapse in the AlPO4-5 framework
From the themed collection: 2018 PCCP HOT Articles
Paper

The reaction of alkyl hydropersulfides (RSSH, R = CH3 and tBu) with H2S in the gas phase and in aqueous solution

The theoretical study of small molecule RSSH reveals that a protein environment surrounding the protein-SSH species will likely dictate the reaction pathway.

Graphical abstract: The reaction of alkyl hydropersulfides (RSSH, R = CH3 and tBu) with H2S in the gas phase and in aqueous solution
From the themed collection: 2018 PCCP HOT Articles
Paper

What kind of neutral halogen bonds can be modulated by solvent effects?

Halogen bonds with a large portion of polarization can be modulated by solvent effects.

Graphical abstract: What kind of neutral halogen bonds can be modulated by solvent effects?
From the themed collection: 2018 PCCP HOT Articles
Paper

Formation and characterization of nano- and microstructures of twinned cubic boron nitride

The controlled growth of phase-pure nano- and microstructures of twinned c-BN will have tremendous impact on electrical and mechanical devices.

Graphical abstract: Formation and characterization of nano- and microstructures of twinned cubic boron nitride
From the themed collection: 2018 PCCP HOT Articles
Paper

Mixed-dimensional 2D/3D heterojunctions between MoS2 and Si(100)

For utilization of two-dimensional (2D) materials as electronic devices, their mixed-dimensional heterostructures with three-dimensional (3D) materials are receiving much attention.

Graphical abstract: Mixed-dimensional 2D/3D heterojunctions between MoS2 and Si(100)
From the themed collection: 2018 PCCP HOT Articles
Paper

Catalysis and tunnelling in the unimolecular decay of Criegee intermediates

Semi-classical Transition State theory can be applied to catalysed atmospheric reactions, but reaction mode anharmonicity must be treated carefully.

Graphical abstract: Catalysis and tunnelling in the unimolecular decay of Criegee intermediates
From the themed collection: 2018 PCCP HOT Articles
Paper

Charge transfer dynamics at the boron subphthalocyanine chloride/C60 interface: non-adiabatic dynamics study with Libra-X

The Libra-X software for non-adiabatic molecular dynamics is reported. It is used to comprehensively study the charge transfer dynamics at the boron subphtalocyanine chloride (SubPc)/fullerene (C60) interface.

Graphical abstract: Charge transfer dynamics at the boron subphthalocyanine chloride/C60 interface: non-adiabatic dynamics study with Libra-X
From the themed collection: 2018 PCCP HOT Articles
Paper

Size exclusion effect in binary inclusion compounds of α-cyclodextrin

The size exclusion of guests by α-cyclodextrin (aCD) in binary host–guest systems was observed to be a key structure–property relationship for the choice of this host as a receptor.

Graphical abstract: Size exclusion effect in binary inclusion compounds of α-cyclodextrin
From the themed collection: 2018 PCCP HOT Articles
Paper

Dynamic calorimetry and XRD studies of the nematic and twist-bend nematic phase transitions in a series of dimers with increasing spacer length

A modulated DSC study of bent dimesogens with (CH2)n spacers n = 5–11 showed that the enthalpy of the ordinary nematic is lowest for n = 11 due to the lowest C–C torsion energy needed to straighten the dimer, causing near disappearance of twist-bend-nematic to nematic transition enthalpy.

Graphical abstract: Dynamic calorimetry and XRD studies of the nematic and twist-bend nematic phase transitions in a series of dimers with increasing spacer length
From the themed collection: 2018 PCCP HOT Articles
Paper

Photoelectron spectroscopy and thermochemistry of o-, m-, and p-methylenephenoxide anions

The photoelectron spectra of methylenephenoxide distonic radical anions yield significant spectroscopic and thermodynamic information about the corresponding neutral diradicals.

Graphical abstract: Photoelectron spectroscopy and thermochemistry of o-, m-, and p-methylenephenoxide anions
From the themed collection: 2018 PCCP HOT Articles
Paper

Chain-propagation, chain-transfer, and hydride-abstraction by cyclic carbocations on water surfaces

New mechanisms for the growth and increase in complexity of atmospheric aerosol particles are elucidated. The present findings will also be useful for interfacial polymer/oligomer synthesis.

Graphical abstract: Chain-propagation, chain-transfer, and hydride-abstraction by cyclic carbocations on water surfaces
From the themed collection: 2018 PCCP HOT Articles
Paper

Fluctuations near the liquid–liquid transition in a model of silica

Molecular dynamics simulations reveal anomalous small-angle scattering and liquid–liquid phase separation in an ionic model of silica.

Graphical abstract: Fluctuations near the liquid–liquid transition in a model of silica
From the themed collection: 2018 PCCP HOT Articles
Paper

Structural stability and electronic properties of alkaline-earth metal induced Si(111)-(3 × 2) surfaces

Alkaline-earth metal (Ca, Sr and Ba) induced Si(111)-(3 × 2) honeycomb chain-channel (HCC) surfaces have been systematically studied by means of ab initio calculations.

Graphical abstract: Structural stability and electronic properties of alkaline-earth metal induced Si(111)-(3 × 2) surfaces
From the themed collection: 2018 PCCP HOT Articles
Paper

Suppression by Pt of CO adsorption and dissociation and methane formation on Fe5C2(100) surfaces

To understand the chemical origin of platinum promotion effects on iron based Fischer–Tropsch synthesis catalysts, the effects of Pt on CO adsorption and dissociation as well as surface carbon hydrogenation on the Fe5C2(100) facet with different surface C* contents have been studied using the spin-polarized density functional theory method.

Graphical abstract: Suppression by Pt of CO adsorption and dissociation and methane formation on Fe5C2(100) surfaces
From the themed collection: 2018 PCCP HOT Articles
Paper

Superconductivity and phase stability of potassium-doped biphenyl

The Meissner effect is observed in potassium-doped biphenyl and the crystal structure is predicted.

Graphical abstract: Superconductivity and phase stability of potassium-doped biphenyl
From the themed collection: 2018 PCCP HOT Articles
Paper

Re-entrant supramolecular interactions in inverse-melting α-cyclodextrin·4-methylpyridine·water mixtures: an NMR study

Inverse freezing αCD·4MP·H2O turns into a gel as αCD loses its solvation shell. First, it loses its interaction with 4MP, and then its solvation by water.

Graphical abstract: Re-entrant supramolecular interactions in inverse-melting α-cyclodextrin·4-methylpyridine·water mixtures: an NMR study
From the themed collection: 2018 PCCP HOT Articles
Paper

Application of electrochemical surface plasmon resonance (ESPR) to the study of electroactive microbial biofilms

Results reveal that for an electrode-grown Geobacter sulfurreducens biofilm, as much as 70% of cytochrome hemes residing within hundreds of nanometers from the electrode surface store electrons even as extracellular electron transport is occurring across the biofilm/electrode interface.

Graphical abstract: Application of electrochemical surface plasmon resonance (ESPR) to the study of electroactive microbial biofilms
From the themed collection: 2018 PCCP HOT Articles
Paper

UPS and UV spectroscopies combined to position the energy levels of TiO2 anatase and rutile nanopowders

Positioning of absolute energy levels and the quantitative description of occupied levels obtained for TiO2 nanopowders, combining UPS and UV-Vis spectroscopies.

Graphical abstract: UPS and UV spectroscopies combined to position the energy levels of TiO2 anatase and rutile nanopowders
From the themed collection: 2018 PCCP HOT Articles
Paper

Local elasticity in nonlinear rheology of interacting colloidal glasses revealed by neutron scattering and rheometry

The transient elasticity zone determines the nonlinear rheology of interacting colloids.

Graphical abstract: Local elasticity in nonlinear rheology of interacting colloidal glasses revealed by neutron scattering and rheometry
From the themed collection: 2018 PCCP HOT Articles
Paper

Computational strategies to probe CH activation in dioxo-dicopper complexes

Barrier response to N-donor electrophilicity in dioxo-dicopper complexes.

Graphical abstract: Computational strategies to probe CH activation in dioxo-dicopper complexes
From the themed collection: 2018 PCCP HOT Articles
470 items - Showing page 1 of 7

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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