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Themed collection 2018 PCCP HOT Articles

355 items - Showing page 1 of 6
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

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

Hydrogen bonding from a valence bond theory perspective: the role of covalency

Valence bond structures that explicitly include charge transfer account for more than 50% of hydrogen bond energy.

Graphical abstract: Hydrogen bonding from a valence bond theory perspective: the role of covalency
From the themed collection: 2018 PCCP HOT Articles
Paper

Circularly polarised fluorescence and phosphorescence calculations on organic molecules using the approximate coupled-cluster model CC2

The first coupled-cluster calculations for circularly polarised phosphorescence are reported using the second-order approximate singles and doubles model CC2.

Graphical abstract: Circularly polarised fluorescence and phosphorescence calculations on organic molecules using the approximate coupled-cluster model CC2
From the themed collection: 2018 PCCP HOT Articles
Paper

Supramolecular interaction of non-racemic benzimidazolium based ion pairs with chiral substrates

Benzimidazolium-based non-racemic ionic liquids as chiral recognition agents showed supramolecular interactions between H–C2 of cation and racemic Mosher's acid salts.

Graphical abstract: Supramolecular interaction of non-racemic benzimidazolium based ion pairs with chiral substrates
From the themed collection: 2018 PCCP HOT Articles
Paper

A molecular level study of the phase transition process of hydrogen-bonding UCST polymers

A molecular level study of the UCST-type transition process of PNAGA-based polymers in water and a water/methanol mixture.

Graphical abstract: A molecular level study of the phase transition process of hydrogen-bonding UCST polymers
From the themed collection: 2018 PCCP HOT Articles
Paper

Radicals generated in alternating guanine–cytosine duplexes by direct absorption of low-energy UV radiation

Absorption of single photons with energy significantly lower than the ionization potential of DNA bases generates radicals decaying on the millisecond time-scale.

Graphical abstract: Radicals generated in alternating guanine–cytosine duplexes by direct absorption of low-energy UV radiation
From the themed collection: 2018 PCCP HOT Articles
Paper

Excitation-dependent electron exchange energy and electron transfer dynamics in a series of covalently tethered N,N-bis(4′-tert-butylbiphenyl-4-yl)aniline – [C60] fullerene dyads via varying π-conjugated spacers

Two different classes of electron transfer dynamics, adiabatic and non-adiabatic, are demonstrated for the first time in the same system by selective photoexcitations to donor and acceptor respectively.

Graphical abstract: Excitation-dependent electron exchange energy and electron transfer dynamics in a series of covalently tethered N,N-bis(4′-tert-butylbiphenyl-4-yl)aniline – [C60] fullerene dyads via varying π-conjugated spacers
From the themed collection: 2018 PCCP HOT Articles
Paper

Fluctuations of random walks in critical random environments

Percolation networks have been widely used in the description of porous media but are now found to be relevant to understand the motion of particles in cellular membranes or the nucleus of biological cells. We here study the influence of the cluster size distribution on diffusion measurements in percolation networks.

Graphical abstract: Fluctuations of random walks in critical random environments
From the themed collection: 2018 PCCP HOT Articles
Paper

Dynamics of the lignin glass transition

Despite lignin being a heterogenous polyphenolic, its glass transition obeys well-established polymer theory concepts.

Graphical abstract: Dynamics of the lignin glass transition
From the themed collection: 2018 PCCP HOT Articles
Paper

Size and shape dependency of the surface energy of metallic nanoparticles: unifying the atomic and thermodynamic approaches

We identify the surface of tension for faceted, metallic nanoparticles, revealing the thermodynamically consistent size dependency of the surface energy.

Graphical abstract: Size and shape dependency of the surface energy of metallic nanoparticles: unifying the atomic and thermodynamic approaches
From the themed collection: 2018 PCCP HOT Articles
Paper

Bismuth oxysulfide film electrodes with giant incident photon-to-current conversion efficiency: the dynamics of properties with deposition time

The dynamics of the properties of bismuth oxysulfide films has been investigated, e.g. a red shift of the absorption edge with the film thickness.

Graphical abstract: Bismuth oxysulfide film electrodes with giant incident photon-to-current conversion efficiency: the dynamics of properties with deposition time
From the themed collection: 2018 PCCP HOT Articles
Open Access Paper

Fragmentation of a dioxolanyl radical via nonstatistical reaction dynamics: characterization of the vinyloxy radical by ns time-resolved laser flash photolysis

Photolysis of a dioxolanyl Barton ester results in formation of the vinyloxy radical, via nonstatistical reaction dynamics. The nonstatistical reaction involves ester cleavage, CO2 loss and fragmentation of the intermediate dioxolanyl radical.

Graphical abstract: Fragmentation of a dioxolanyl radical via nonstatistical reaction dynamics: characterization of the vinyloxy radical by ns time-resolved laser flash photolysis
From the themed collection: 2018 PCCP HOT Articles
Paper

How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry

Static polarizabilities are the first response of the electron density to electric fields, and offer a formally exact measure of the accuracy of excited states. We have developed a benchmark database of polarizabilities and have assessed the performance of 60 popular and recent functionals in predicting them.

Graphical abstract: How accurate are static polarizability predictions from density functional theory? An assessment over 132 species at equilibrium geometry
From the themed collection: 2018 PCCP HOT Articles
Paper

F(2P) + C2H6 → HF + C2H5 kinetics study based on a new analytical potential energy surface

An exhaustive kinetics study was performed for the title reaction using two theoretical approaches: variational transition-state theory and quasi-classical trajectory calculations, based on an original new analytical full-dimensional potential energy surface, named PES-2018, which has been fitted to high-level ab initio calculations.

Graphical abstract: F(2P) + C2H6 → HF + C2H5 kinetics study based on a new analytical potential energy surface
From the themed collection: 2018 PCCP HOT Articles
Paper

Adsorption of charged macromolecules upon multicomponent responsive surfaces

A predictive model for polyelectrolyte adsorption upon responsive surfaces is presented, decoupling the effect of surface charges and crowders.

Graphical abstract: Adsorption of charged macromolecules upon multicomponent responsive surfaces
From the themed collection: 2018 PCCP HOT Articles
Paper

Influence of the lattice constant on defects in cerium oxide

The lattice constant influences the energies of defect formation, interaction and migration in ceria.

Graphical abstract: Influence of the lattice constant on defects in cerium oxide
From the themed collection: 2018 PCCP HOT Articles
Paper

Water dissociation on K2O-pre-adsorbed transition metals: a systematic theoretical study

The K2O-induced promotion effect depends on the binding strength of K2O in which both O and K act as the promoter.

Graphical abstract: Water dissociation on K2O-pre-adsorbed transition metals: a systematic theoretical study
From the themed collection: 2018 PCCP HOT Articles
Paper

Proton-coupled electron transfer is the dominant mechanism of reduction of haloacetates by the α-hydroxyethyl radical in aqueous media

Reactions of α-hydroxyethyl radical with four haloacetates in non-buffered and buffered aqueous solutions preferably follow the proton-coupled electron transfer pathway.

Graphical abstract: Proton-coupled electron transfer is the dominant mechanism of reduction of haloacetates by the α-hydroxyethyl radical in aqueous media
From the themed collection: 2018 PCCP HOT Articles
Paper

Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems

Interaction-induced electronic and vibrational (hyper)polarizabilities were decomposed into different interaction types (electrostatic, exchange, induction and dispersion).

Graphical abstract: Partitioning of interaction-induced nonlinear optical properties of molecular complexes. I. Hydrogen-bonded systems
From the themed collection: 2018 PCCP HOT Articles
Paper

Sublimation thermodynamics aspects of adamantane and memantine derivatives of sulfonamide molecular crystals

The sublimation thermodynamics and thermophysical properties of crystals based on adamantane and memantine structural moieties were studied and the relationship between the noted parameters and the crystal structure descriptors was found.

Graphical abstract: Sublimation thermodynamics aspects of adamantane and memantine derivatives of sulfonamide molecular crystals
From the themed collection: 2018 PCCP HOT Articles
Paper

Formation of ozone by solid state reactions

We studied the isotopic composition of ozone formed at low (3–10 K) temperature via O + O2 solid state reactions using a partially dissociated 16O/16O2 : 18O/18O2 = 1 : 1 mixture.

Graphical abstract: Formation of ozone by solid state reactions
From the themed collection: 2018 PCCP HOT Articles
Paper

Multiphoton-gated cycloreversion reaction of a fluorescent diarylethene derivative as revealed by transient absorption spectroscopy

We report that the cycloreversion quantum reaction yield of a fluorescent diarylethene derivative is enhanced by a factor of >1800.

Graphical abstract: Multiphoton-gated cycloreversion reaction of a fluorescent diarylethene derivative as revealed by transient absorption spectroscopy
From the themed collection: 2018 PCCP HOT Articles
Paper

Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?

The largest double-hybrid DFT study cleans up the ‘zoo’ of non-empirical double hybrids and reveals their lack of general applicability.

Graphical abstract: Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?
From the themed collection: 2018 PCCP HOT Articles
Paper

Effects of intramolecular hydrogen bonding and sterically forced non-coplanarity on organic donor/acceptor two-photon-absorbing molecules

Excited-state decay rate constant is controlled by hydrogen bonding, which is switched from intramolecular to intermolecular by choice of solvent.

Graphical abstract: Effects of intramolecular hydrogen bonding and sterically forced non-coplanarity on organic donor/acceptor two-photon-absorbing molecules
From the themed collection: 2018 PCCP HOT Articles
Paper

Molecular structure of octadecylphosphonic acids during their self-assembly on α-Al2O3(0001)

The formation of octadecylphosphonic acid (ODPA) self-assembled monolayers (SAMs) from 2-propanol solutions on hydroxylated α-Al2O3(0001) surfaces was studied in situ and in real time at the solid/liquid interface.

Graphical abstract: Molecular structure of octadecylphosphonic acids during their self-assembly on α-Al2O3(0001)
From the themed collection: 2018 PCCP HOT Articles
Paper

MXene nanoribbons as electrocatalysts for the hydrogen evolution reaction with fast kinetics

MXenes, a new class of two-dimensional materials, arouse great interest due to their diverse chemistries, superior electrical conductivity and stability.

Graphical abstract: MXene nanoribbons as electrocatalysts for the hydrogen evolution reaction with fast kinetics
From the themed collection: 2018 PCCP HOT Articles
Paper

Direct kinetics study of CH2OO + methyl vinyl ketone and CH2OO + methacrolein reactions and an upper limit determination for CH2OO + CO reaction

Reactions of Criegee intermediate CH2OO with unsaturated carbonyl compounds form secondary ozonide products.

Graphical abstract: Direct kinetics study of CH2OO + methyl vinyl ketone and CH2OO + methacrolein reactions and an upper limit determination for CH2OO + CO reaction
From the themed collection: 2018 PCCP HOT Articles
Paper

Photoinduced Curtius rearrangements of fluorocarbonyl azide, FC(O)N3: a QM/MM nonadiabatic dynamics simulation

Upon either photolysis or pyrolysis, carbonyl azide can eliminate molecular nitrogen along with the formation of isocyanate.

Graphical abstract: Photoinduced Curtius rearrangements of fluorocarbonyl azide, FC(O)N3: a QM/MM nonadiabatic dynamics simulation
From the themed collection: 2018 PCCP HOT Articles
Paper

CS2 capture in the ionic liquid 1-alkyl-3-methylimidazolium acetate: reaction mechanism and free energetics

Reaction pathways for CS2 and COS in the ionic liquid, 1-ethyl-3-methylimidazolium (EMI+) acetate (OAc), are studied using the ab initio self-consistent reaction field theory (SCRF) and molecular dynamics (MD) computer simulations.

Graphical abstract: CS2 capture in the ionic liquid 1-alkyl-3-methylimidazolium acetate: reaction mechanism and free energetics
From the themed collection: 2018 PCCP HOT Articles
Paper

Role of cationic groups on structural and dynamical correlations in hydrated quaternary ammonium-functionalized poly(p-phenylene oxide)-based anion exchange membranes

Extensive atomistic molecular dynamics simulations were conducted using a polarizable force field to study hydroxide and water dynamics in anion exchange membranes.

Graphical abstract: Role of cationic groups on structural and dynamical correlations in hydrated quaternary ammonium-functionalized poly(p-phenylene oxide)-based anion exchange membranes
From the themed collection: 2018 PCCP HOT Articles
Paper

Vibrational frequencies, structures, and energetics of the highly challenging alkali metal trifluorides MF3 (M = Li, Na, K, Rb, and Cs)

The mysterious F–F–F symmetric stretch frequencies for the MF3 molecules continue to provide a great challenge to theory and experiment.

Graphical abstract: Vibrational frequencies, structures, and energetics of the highly challenging alkali metal trifluorides MF3 (M = Li, Na, K, Rb, and Cs)
From the themed collection: 2018 PCCP HOT Articles
Paper

Tubular J-aggregates of a new thiacarbocyanine Cy5 dye for the far-red spectral region – a spectroscopic and cryo-transmission electron microscopy study

A new phenol-substituted Cy5 dye forms tubular J-aggregates that are active in the far-red spectral region.

Graphical abstract: Tubular J-aggregates of a new thiacarbocyanine Cy5 dye for the far-red spectral region – a spectroscopic and cryo-transmission electron microscopy study
From the themed collection: 2018 PCCP HOT Articles
Paper

Bile acid derivative-based catanionic mixtures: versatile tools for superficial charge modulation of supramolecular lamellae and nanotubes

Self-assembly in mixtures of cationic and anionic derivatives of a bile acid provides supramolecular lamellae and nanotubes with different charge.

Graphical abstract: Bile acid derivative-based catanionic mixtures: versatile tools for superficial charge modulation of supramolecular lamellae and nanotubes
From the themed collection: 2018 PCCP HOT Articles
Paper

Direct evidence for surface long-lived superoxide radicals photo-generated in TiO2 and other metal oxide suspensions

Surface long-lived O2˙ were verified in photo-irradiated TiO2 suspensions by chemiluminescence and density functional theory calculations, which made great contribution to photocatalytic reactions, responsible for about 50% of reduction by TiO2.

Graphical abstract: Direct evidence for surface long-lived superoxide radicals photo-generated in TiO2 and other metal oxide suspensions
From the themed collection: 2018 PCCP HOT Articles
355 items - Showing page 1 of 6

About this collection

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