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Themed collection 2018 PCCP HOT Articles

500 items - Showing page 1 of 8
Perspective

Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in frozen-density embedding theory

A comparison of strategies to account for environment polarisation in Frozen Density Embedding Theory (FDET).

Graphical abstract: Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in frozen-density embedding theory
From the themed collection: 2018 PCCP HOT Articles
Perspective

Towards the SMART workflow system for computational spectroscopy

Is it possible to convert highly specialized research in the field of computational spectroscopy into robust and user-friendly aids to experiments and industrial applications?

Graphical abstract: Towards the SMART workflow system for computational spectroscopy
From the themed collection: 2018 PCCP HOT Articles
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

Rotation-tunneling spectrum of the water dimer from instanton theory

A linearly-scaling path-integral method is developed to calculate rotation-tunneling spectra, and is applied to the water dimer.

Graphical abstract: Rotation-tunneling spectrum of the water dimer from instanton theory
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

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

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: Photodissociation and reaction dynamics
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

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
Open Access 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

Electrokinetic flow of an aqueous electrolyte in amorphous silica nanotubes

We study the pressure-driven flow of aqueous NaCl in amorphous silica nanotubes using nonequilibrium molecular dynamics simulations featuring both polarizable and non-polarizable molecular models.

Graphical abstract: Electrokinetic flow of an aqueous electrolyte in amorphous silica nanotubes
From the themed collection: 2018 PCCP HOT Articles
Paper

Structure and dynamics of high-temperature strontium aluminosilicate melts

We report the NMR and neutron diffraction study of high-temperature melts (1600–2300 °C) and related glasses in the SrO–Al2O3–SiO2 phase diagram considering three series: (i) depolymerized ([SrO]/[Al2O3] = 3); (ii) fully polymerized ([SrO]/[Al2O3] = 1); and (iii) per-aluminous ([SrO]/[Al2O3] < 1).

Graphical abstract: Structure and dynamics of high-temperature strontium aluminosilicate melts
From the themed collection: 2018 PCCP HOT Articles
Paper

Structure and dynamics of water on the forsterite surface

A combination of QENS experiments and MD simulations quantifies the structure and dynamics of water on the olivine surface.

Graphical abstract: Structure and dynamics of water on the forsterite surface
From the themed collection: 2018 PCCP HOT Articles
Paper

Group-VIII transition metal boride as promising hydrogen evolution reaction catalysts

A systematic bottom-up approach to search for acidic hydrogen evolution reaction (HER) catalyst with high thermodynamic stability and high HER activity.

Graphical abstract: Group-VIII transition metal boride as promising hydrogen evolution reaction catalysts
From the themed collection: 2018 PCCP HOT Articles
Paper

Branching pattern effect and co-assembly with lipids of amphiphilic Janus dendrimersomes

The influence of the branching patterns on the membrane properties of Janus dendrimers in water has been investigated by dissipative particle dynamics simulations.

Graphical abstract: Branching pattern effect and co-assembly with lipids of amphiphilic Janus dendrimersomes
From the themed collection: 2018 PCCP HOT Articles
Paper

Independence between friction and velocity distribution in fluids subjected to severe shearing and confinement

Lubricated friction at high shear and high enough pressure becomes saturated, independently of the velocity profile in the lubricant thickness.

Graphical abstract: Independence between friction and velocity distribution in fluids subjected to severe shearing and confinement
From the themed collection: 2018 PCCP HOT Articles
Paper

Anomalous description of the anharmonicity of bending motions of carbon–carbon double bonded molecules with the MP2 method: ethylene as a case study

In this work, we report anomalous descriptions of bending modes of the smallest carbon–carbon double bonded molecule ethylene with the MP2 method.

Graphical abstract: Anomalous description of the anharmonicity of bending motions of carbon–carbon double bonded molecules with the MP2 method: ethylene as a case study
From the themed collection: 2018 PCCP HOT Articles
Paper

Ultrafast charge transfer excited state dynamics in trifluoromethyl-substituted iridium(III) complexes

Ultrafast spectroscopic studies on the excited state interplay in trifluoromethyl-substituted iridium(III) complexes.

Graphical abstract: Ultrafast charge transfer excited state dynamics in trifluoromethyl-substituted iridium(iii) complexes
From the themed collection: 2018 PCCP HOT Articles
Paper

Nucleation of pseudo hard-spheres and dumbbells at moderate metastability: appearance of A15 Frank–Kasper phase at intermediate elongations

Crystal nucleation of repulsive hard-dumbbells from the sphere to the two tangent spheres limit is investigated at moderately high metastability by brute-force molecular dynamics simulations.

Graphical abstract: Nucleation of pseudo hard-spheres and dumbbells at moderate metastability: appearance of A15 Frank–Kasper phase at intermediate elongations
From the themed collection: 2018 PCCP HOT Articles
Open Access Paper

Ostwald's rule of stages and metastable transitions in the hydrogen–water system at high pressure

The hydrogen water system has been extensively studied above 0.5 GPa and below 0.2. We present neutron diffraction studies in the intermediate pressure range.

Graphical abstract: Ostwald's rule of stages and metastable transitions in the hydrogen–water system at high pressure
From the themed collection: 2018 PCCP HOT Articles
Paper

C–O bond activation and splitting behaviours of CO2 on a 4H-SiC surface: a DFT study

On a SiC surface, CO2 is activated and tends to split into a CO molecule and an O adatom with a low energy barrier.

Graphical abstract: C–O bond activation and splitting behaviours of CO2 on a 4H-SiC surface: a DFT study
From the themed collection: 2018 PCCP HOT Articles
Paper

Influence of hierarchization on electron transfers in structured MFI-type zeolites

From an experimental study on H-ZSM-5 zeolite, it is shown that an optimal proportion of Brønsted Strong Lewis Pairs (BSLP) are responsible for the observed amount of adsorbed trans-Stilbene radical cations. A mechanism for their formation and the charge transfer complex (CTC) is also proposed.

Graphical abstract: Influence of hierarchization on electron transfers in structured MFI-type zeolites
From the themed collection: 2018 PCCP HOT Articles
Paper

Laser-induced- and dispersed-fluorescence studies of rhodamine 590 and 640 ions formed by electrospray ionization: observation of fluorescence from highly-excited vibrational levels of S1 states

Fluorescence spectra of vibrationally very “hot” S1 states were observed for the first time under gas phase conditions.

Graphical abstract: Laser-induced- and dispersed-fluorescence studies of rhodamine 590 and 640 ions formed by electrospray ionization: observation of fluorescence from highly-excited vibrational levels of S1 states
From the themed collection: 2018 PCCP HOT Articles
Paper

Charge separation at an organic/inorganic nano-hybrid interface: atomistic simulations of a para-sexiphenyl ZnO system

A prototypical organic/inorganic interface is considered which is formed by vertical stacking of 20 para-sexiphenyl molecules physisorbed on a ZnO nano-cluster of 3903 atoms.

Graphical abstract: Charge separation at an organic/inorganic nano-hybrid interface: atomistic simulations of a para-sexiphenyl ZnO system
From the themed collection: 2018 PCCP HOT Articles
Paper

What atomic properties of metal oxide control the reaction threshold of solid elemental fuels?

The redox reaction between fuel (metal, metalloid, etc.) and metal oxide is ubiquitous.

Graphical abstract: What atomic properties of metal oxide control the reaction threshold of solid elemental fuels?
From the themed collection: 2018 PCCP HOT Articles
Paper

CAl3X (X = B/Al/Ga/In/Tl) with 16 valence electrons: can planar tetracoordinate carbon be stable?

The first penta-atomic 16 valence electrons (16ve) global minimum ptC (CAl3Tl) was predicted in 16ve-CAl3X (X = B/Al/Ga/In/Tl) via an ionic strategy.

Graphical abstract: CAl3X (X = B/Al/Ga/In/Tl) with 16 valence electrons: can planar tetracoordinate carbon be stable?
From the themed collection: 2018 PCCP HOT Articles
Paper

Nonrelativistic energy levels of HD

Nonadiabatic exponential functions are employed to solve the four-body Schrödinger equation.

Graphical abstract: Nonrelativistic energy levels of HD
From the themed collection: 2018 PCCP HOT Articles
Paper

Reconsideration of the relaxational and vibrational line shapes of liquid water based on ultrabroadband dielectric spectroscopy

Ultrabroadband spectroscopy reveals modulation of the water relaxations induced by hydrogen-bond dynamics at short times.

Graphical abstract: Reconsideration of the relaxational and vibrational line shapes of liquid water based on ultrabroadband dielectric spectroscopy
From the themed collection: 2018 PCCP HOT Articles
Paper

Quantum efficiency of the photo-induced electronic transfer in dye–TiO2 complexes

The quantum efficiency of charge transfer in a dye–titania complex is calculated as a function of illumination wavelength.

Graphical abstract: Quantum efficiency of the photo-induced electronic transfer in dye–TiO2 complexes
From the themed collection: 2018 PCCP HOT Articles
Paper

High-frequency pulsed electron–electron double resonance spectroscopy on DNA duplexes using trityl tags and shaped microwave pulses

Distances between trityl spin labels attached to DNA duplexes were determined by 180 GHz and 260 GHz PELDOR spectroscopy applying broadband pump pulse at higher frequency.

Graphical abstract: High-frequency pulsed electron–electron double resonance spectroscopy on DNA duplexes using trityl tags and shaped microwave pulses
From the themed collection: 2018 PCCP HOT Articles
Paper

Piezoelectric and polarized enhancement by hydrofluorination of penta-graphene

Hydrofluorination can efficiently enhance the piezoelectric response of 2D penta-graphene.

Graphical abstract: Piezoelectric and polarized enhancement by hydrofluorination of penta-graphene
From the themed collection: 2018 PCCP HOT Articles
Paper

Thermally induced carbonation of Ca(OH)2 in a CO2 atmosphere: kinetic simulation of overlapping mass-loss and mass-gain processes in a solid–gas system

Thermally induced carbonation of Ca(OH)2 in a CO2 atmosphere is a reaction exhibiting particular features, including stoichiometric completeness to form CaCO3 and a kinetic advantage over the carbonation of CaO particles.

Graphical abstract: Thermally induced carbonation of Ca(OH)2 in a CO2 atmosphere: kinetic simulation of overlapping mass-loss and mass-gain processes in a solid–gas system
From the themed collection: 2018 PCCP HOT Articles
Paper

The role played by ethanol in achieving the successive versus simultaneous mechanism of excited-state double proton transfer in dipyrido[2,3-a:3′,2′-i]carbazole

The excited-state double proton transfer (ESDPT) process of dipyrido[2,3-a:3′,2′-i]carbazole (DPC) in ethanol (EtOH) solvent is investigated using density functional theory (DFT) and time-dependent density functional theory (TDDFT).

Graphical abstract: The role played by ethanol in achieving the successive versus simultaneous mechanism of excited-state double proton transfer in dipyrido[2,3-a:3′,2′-i]carbazole
From the themed collection: 2018 PCCP HOT Articles
500 items - Showing page 1 of 8

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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