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Themed collection 2020 PCCP HOT Articles

420 items - Showing page 1 of 6
Open Access Perspective

Reorganization energies and spectral densities for electron transfer problems in charge transport materials

Various contributions to the outer reorganization energy of an electron transfer system and their theoretical and computational aspects have been discussed.

Graphical abstract: Reorganization energies and spectral densities for electron transfer problems in charge transport materials
From the themed collection: 2020 PCCP HOT Articles
Perspective

Multifaceted aspects of charge transfer

Charge transfer is vital for life on Earth and makes our modern ways of living possible.

Graphical abstract: Multifaceted aspects of charge transfer
From the themed collection: 2020 PCCP HOT Articles
Perspective

Asymmetric reactions induced by electron spin polarization

Spin polarized electrons can control asymmetric electrochemical reactions.

Graphical abstract: Asymmetric reactions induced by electron spin polarization
From the themed collection: 2020 PCCP HOT Articles
Perspective

Nanoparticles influence miscibility in LCST polymer blends: from fundamental perspective to current applications

Polymer blending is an effective method that can be used to fabricate new versatile materials with enhanced properties.

Graphical abstract: Nanoparticles influence miscibility in LCST polymer blends: from fundamental perspective to current applications
From the themed collection: 2020 PCCP HOT Articles
Perspective

Theoretical model for predicting thermoelectric properties of tin chalcogenides

Accelerated prediction of thermoelectric properties by a simple theoretical modelling.

Graphical abstract: Theoretical model for predicting thermoelectric properties of tin chalcogenides
From the themed collection: 2020 PCCP HOT Articles
Perspective

Soft XAS as an in situ technique for the study of heterogeneous catalysts

Perspectives on the use of soft X-ray absorption spectroscopy as a tool to rationally develop new heterogeneous catalysts.

Graphical abstract: Soft XAS as an in situ technique for the study of heterogeneous catalysts
From the themed collection: 2020 PCCP HOT Articles
Perspective

Quantum state and surface-site-resolved studies of methane chemisorption by vibrational spectroscopies

Infrared spectroscopic methods enable quantum-state-specific and surface-site-selective studies of methane chemisorption on stepped platinum surfaces.

Graphical abstract: Quantum state and surface-site-resolved studies of methane chemisorption by vibrational spectroscopies
From the themed collection: 2020 PCCP HOT Articles
Perspective

Large cluster ions: soft local probes and tools for organic and bio surfaces

Large cluster projectiles boost molecular sensitivity in mass spectrometry and open new avenues for physical characterization and nanofabrication.

Graphical abstract: Large cluster ions: soft local probes and tools for organic and bio surfaces
From the themed collection: 2020 PCCP HOT Articles
Perspective

Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional

Three properties of the exact energy functional of DFT are important in general and for spectroscopy in particular, but are not necessarily obeyed by approximate functionals. We explain what they are, why they are important, and how they are related yet inequivalent.

Graphical abstract: Piecewise linearity, freedom from self-interaction, and a Coulomb asymptotic potential: three related yet inequivalent properties of the exact density functional
From the themed collection: 2020 PCCP HOT Articles
Perspective

Orientational ordering in heteroepitaxial water ice on metal surfaces

Sum frequency generation spectroscopy uncovers the orientational ordering in crystalline ice films of water grown on Pt(111) and Rh(111).

Graphical abstract: Orientational ordering in heteroepitaxial water ice on metal surfaces
From the themed collection: 2020 PCCP HOT Articles
Perspective

Morphology control, spectrum modification and extended optical applications of rare earth ion doped phosphors

This review summarizes the morphology control strategy, phase transfer theory, spectrum modulation, and extended optical applications of RE3+-doped phosphors.

Graphical abstract: Morphology control, spectrum modification and extended optical applications of rare earth ion doped phosphors
From the themed collection: 2020 PCCP HOT Articles
Perspective

Rotational–vibrational resonance states

All molecular systems possess a significant number of rovibrational resonance states accessible via spectroscopic and scattering experiments, which can also be computed and rationalized by a variety of first-principles quantum-chemical techniques.

Graphical abstract: Rotational–vibrational resonance states
From the themed collection: 2020 PCCP HOT Articles
Perspective

Hexagonal rare-earth manganites and ferrites: a review of improper ferroelectricity, magnetoelectric coupling, and unusual domain walls

In this review, the multiferroic properties, vortex domain patterns and non-stoichiometric effect in hexagonal rare-earth manganites and ferrites are discussed.

Graphical abstract: Hexagonal rare-earth manganites and ferrites: a review of improper ferroelectricity, magnetoelectric coupling, and unusual domain walls
From the themed collection: 2020 PCCP HOT Articles
Perspective

Metal–organic framework-based nanomaterials for photocatalytic hydrogen peroxide production

Metal–organic frameworks act as efficient photocatalysts for visible-light driven hydrogen peroxide production in a single-phase system and two-phase system.

Graphical abstract: Metal–organic framework-based nanomaterials for photocatalytic hydrogen peroxide production
From the themed collection: 2020 PCCP HOT Articles
Perspective

Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals

Proper treatment of intermolecular complexes formed by radicals and closed-shell molecules in energy decomposition analysis of DFT calculations.

Graphical abstract: Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals
From the themed collection: 2020 PCCP HOT Articles
Open Access Perspective

Single-molecule functionality in electronic components based on orbital resonances

A gateable single-molecule diode and resonant tunneling diode are realized using molecular orbital engineering in multi-site molecules.

Graphical abstract: Single-molecule functionality in electronic components based on orbital resonances
From the themed collection: 2020 PCCP HOT Articles
Perspective

Intramolecular vibrational energy redistribution and the quantum ergodicity transition: a phase space perspective

The onset of facile intramolecular vibrational energy flow can be related to features in the connected network of anharmonic resonances in the classical phase space.

Graphical abstract: Intramolecular vibrational energy redistribution and the quantum ergodicity transition: a phase space perspective
From the themed collection: 2020 PCCP HOT Articles
Perspective

Universal crossed beam imaging studies of polyatomic reaction dynamics

Crossed-beam imaging studies of polyatomic reactions show surprising dynamics not anticipated by extrapolation from smaller model systems.

Graphical abstract: Universal crossed beam imaging studies of polyatomic reaction dynamics
From the themed collection: 2020 PCCP HOT Articles
Open Access Perspective

Tumbling with a limp: local asymmetry in water's hydrogen bond network and its consequences

Ab initio molecular dynamics simulations of ambient liquid water and energy decomposition analysis have recently shown that water molecules exhibit significant asymmetry between the strengths of the two donor and/or the two acceptor interactions.

Graphical abstract: Tumbling with a limp: local asymmetry in water's hydrogen bond network and its consequences
From the themed collection: 2020 PCCP HOT Articles
Perspective

DFT modelling of explicit solid–solid interfaces in batteries: methods and challenges

Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades.

Graphical abstract: DFT modelling of explicit solid–solid interfaces in batteries: methods and challenges
From the themed collection: 2020 PCCP HOT Articles
Perspective

What is “many-body” dispersion and should I worry about it?

“Many-body” dispersion can refer to two distinct phenomena, here termed electronic and atomic many-body effects, both of which cause the dispersion energy to be non-additive.

Graphical abstract: What is “many-body” dispersion and should I worry about it?
From the themed collection: 2020 PCCP HOT Articles
Perspective

Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives

Breaking the OH–OOH scaling relation does not necessarily enhance water splitting electrocatalysis. Seeking “electrocatalytic symmetry” is a suitable alternative.

Graphical abstract: Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives
From the themed collection: 2020 PCCP HOT Articles
Perspective

The challenging playground of astrochemistry: an integrated rotational spectroscopy – quantum chemistry strategy

Astrochemistry: toward the molecular complexity in the interstellar medium.

Graphical abstract: The challenging playground of astrochemistry: an integrated rotational spectroscopy – quantum chemistry strategy
From the themed collection: 2020 PCCP HOT Articles
Open Access Perspective

High throughput sequencing of in vitro selections of mRNA-displayed peptides: data analysis and applications

High-throughput sequencing (HTS) of mRNA display selection of functional peptides.

Graphical abstract: High throughput sequencing of in vitro selections of mRNA-displayed peptides: data analysis and applications
From the themed collection: 2020 PCCP HOT Articles
Perspective

Probing ultracold chemistry using ion spectrometry

Reactions between KRb molecules at sub-microkelvin temperatures were probed using ion spectrometry.

Graphical abstract: Probing ultracold chemistry using ion spectrometry
From the themed collection: 2020 PCCP HOT Articles
Perspective

Approaches to mid-infrared, super-resolution imaging and spectroscopy

Modern microscopy to access super-resolution infrared absorption of materials.

Graphical abstract: Approaches to mid-infrared, super-resolution imaging and spectroscopy
From the themed collection: 2020 PCCP HOT Articles
Perspective

A review of mathematical representations of biomolecular data

Recently, machine learning (ML) has established itself in various worldwide benchmarking competitions in computational biology, including Critical Assessment of Structure Prediction (CASP) and Drug Design Data Resource (D3R) Grand Challenges.

Graphical abstract: A review of mathematical representations of biomolecular data
From the themed collection: 2020 PCCP HOT Articles
Perspective

Spin-flip methods in quantum chemistry

This perspective discusses, theory, applications, and recent developments of spin-flip methods in quantum chemistry.

Graphical abstract: Spin-flip methods in quantum chemistry
From the themed collection: 2020 PCCP HOT Articles
Perspective

From atoms to aerosols: probing clusters and nanoparticles with synchrotron based mass spectrometry and X-ray spectroscopy

Synchrotron radiation provides insight into spectroscopy and dynamics in clusters and nanoparticles.

Graphical abstract: From atoms to aerosols: probing clusters and nanoparticles with synchrotron based mass spectrometry and X-ray spectroscopy
From the themed collection: 2020 PCCP HOT Articles
Communication

Solubilization power of surfactant-free microemulsions

An octanol/ethanol/water surfactant-free microemulsion solvates hydrophobic propane in small octanol/ethanol aggregates similar to traditional micelles.

Graphical abstract: Solubilization power of surfactant-free microemulsions
From the themed collection: 2020 PCCP HOT Articles
Communication

Light and electric field induced unusual large-scale charge separation in hybrid semiconductor objects

Charge separation can be achieved over very long distances in semiconductors by combining bipolar electrochemistry with UV irradiation.

Graphical abstract: Light and electric field induced unusual large-scale charge separation in hybrid semiconductor objects
From the themed collection: 2020 PCCP HOT Articles
Open Access Communication

Rationalising the influence of solvent choice on the porosity of conjugated microporous polymers

A design strategy for high surface area CMPs is to choose a solvent that minimises miscibility of solvent and reactants.

Graphical abstract: Rationalising the influence of solvent choice on the porosity of conjugated microporous polymers
From the themed collection: 2020 PCCP HOT Articles
Open Access Communication

A probabilistic spin annihilation method for quantum chemical calculations on quantum computers

A probabilistic spin annihilation method based on the quantum phase estimation algorithm is presented for quantum chemical calculations on quantum computers.

Graphical abstract: A probabilistic spin annihilation method for quantum chemical calculations on quantum computers
From the themed collection: 2020 PCCP HOT Articles
Communication

Synergistic effect of two action sites on a nitrogen-doped carbon catalyst towards acetylene hydrochlorination

In this work, the dynamic reaction pathways of nitrogen-doped carbon catalysts are investigated in acetylene hydrochlorination.

Graphical abstract: Synergistic effect of two action sites on a nitrogen-doped carbon catalyst towards acetylene hydrochlorination
From the themed collection: 2020 PCCP HOT Articles
Communication

Site-dependent selectivity in oxidation reactions on single Pt nanoparticles

Site-dependent selectivity in oxidation reactions on Pt nanoparticles was identified by conducting IR nanospectroscopy measurements while using allyl-functionalized N-heterocyclic carbenes (allyl-NHCs) as probe molecules.

Graphical abstract: Site-dependent selectivity in oxidation reactions on single Pt nanoparticles
From the themed collection: 2020 PCCP HOT Articles
Communication

New insights into the radiolytic stability of metal(IV) phosphonate hybrid adsorbent materials

The dependence of radiolytic stability on both the organic and inorganic components of hybrid materials is explained.

Graphical abstract: New insights into the radiolytic stability of metal(iv) phosphonate hybrid adsorbent materials
From the themed collection: 2020 PCCP HOT Articles
Communication

A neutron irradiation-induced displacement damage of indium vacancies in α-In2Se3 nanoflakes

The discovery of layered two-dimensional (2D) ferroelectric materials has promoted the development of miniaturized and highly integrated ferroelectric electronics.

Graphical abstract: A neutron irradiation-induced displacement damage of indium vacancies in α-In2Se3 nanoflakes
From the themed collection: 2020 PCCP HOT Articles
Communication

Excimer-origin CPL vs. monomer-origin magnetic CPL in photo-excited chiral binaphthyl-ester-pyrenes: critical role of ester direction

1 exhibited opposite Py excimer-origin CPL in chloroform and PMMA film. 2 exhibited mirror-symmetric Py-monomer-origin MCPL.

Graphical abstract: Excimer-origin CPL vs. monomer-origin magnetic CPL in photo-excited chiral binaphthyl-ester-pyrenes: critical role of ester direction
From the themed collection: 2020 PCCP HOT Articles
Open Access Communication

In cell Gd3+-based site-directed spin labeling and EPR spectroscopy of eGFP

A newly synthesized Gd3+ chelate complex allows in cell spin labeling and detection of eGFP by EPR spectroscopy.

Graphical abstract: In cell Gd3+-based site-directed spin labeling and EPR spectroscopy of eGFP
From the themed collection: 2020 PCCP HOT Articles
Communication

Structural characterization of molybdenum–dinitrogen complex as key species toward ammonia formation by dispersive XAFS spectroscopy

Dispersive XAFS (DXAFS) was used for the structural characterization of a hardly-isolatable molybdenum–dinitrogen complex bearing a PNP-type pincer ligand.

Graphical abstract: Structural characterization of molybdenum–dinitrogen complex as key species toward ammonia formation by dispersive XAFS spectroscopy
From the themed collection: 2020 PCCP HOT Articles
Open Access Communication

Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions

Reactive molecular dynamics simulations show how ion-paring, cross-correlated ion motions and proton transfer contribute to the ionic conductivity in concentrated NaOH solutions at elevated temperatures.

Graphical abstract: Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions
From the themed collection: 2020 PCCP HOT Articles
Open Access Communication

Spectroscopic characterisation of radical polyinterhalogen molecules

Spectroscopic characterisations of the radical polyinterhalogen molecules IF2 and I2F are reported using anion photoelectron spectroscopy.

Graphical abstract: Spectroscopic characterisation of radical polyinterhalogen molecules
From the themed collection: 2020 PCCP HOT Articles
Communication

Controlling the emission frequency of graphene nanoribbon emitters based on spatially excited topological boundary states

Graphene nanoribbons (GNRs) with atomically precise heterojunction interfaces are exploited as nanoscale light emitting devices with modulable emission frequencies.

Graphical abstract: Controlling the emission frequency of graphene nanoribbon emitters based on spatially excited topological boundary states
From the themed collection: 2020 PCCP HOT Articles
Communication

Linear free energy relationships for transition metal chemistry: case study of CH activation with copper–oxygen complexes

We propose a computational framework for developing Taft-like linear free energy relationships to characterize steric effects on the catalytic activity of transition metal complexes.

Graphical abstract: Linear free energy relationships for transition metal chemistry: case study of CH activation with copper–oxygen complexes
From the themed collection: 2020 PCCP HOT Articles
Communication

Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons

Per- and polyfluoroalkyl substances (PFASs) are harmful man-made chemicals that have contaminated several drinking water resources worldwide. Our work provides the first real-time assessment of PFAS degradation in the presence of excess electrons.

Graphical abstract: Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons
From the themed collection: 2020 PCCP HOT Articles
Open Access Communication

Combining site-directed spin labeling in vivo and in-cell EPR distance determination

Non-canonical amino acid incorporation via amber stop codon suppression and in vivo site-directed spin labeling allow in-cell EPR distance determination in E. coli.

Graphical abstract: Combining site-directed spin labeling in vivo and in-cell EPR distance determination
From the themed collection: 2020 PCCP HOT Articles
Open Access Communication

On the development of a gold-standard potential energy surface for the OH + CH3I reaction

We develop the first accurate full-dimensional ab initio PES for the OH + CH3I SN2 and proton-transfer reactions treating the failure of CCSD(T) at certain geometries.

Graphical abstract: On the development of a gold-standard potential energy surface for the OH− + CH3I reaction
From the themed collection: 2020 PCCP HOT Articles
Communication

The nanoscopic principles of capacitive ion sensing interfaces

Herein we discuss the operational principles of molecular interfaces that specifically recruit ions from an electrolyte solution and report this in a reagentless capacitive manner.

Graphical abstract: The nanoscopic principles of capacitive ion sensing interfaces
From the themed collection: 2020 PCCP HOT Articles
Communication

In situ environmental TEM observation of two-stage shrinking of Cu2O islands on Cu(100) during methanol reduction

A distinct two-stage reduction of Cu2O islands under methanol is revealed via combined in situ ETEM, statistical analysis, and DFT calculations.

Graphical abstract: In situ environmental TEM observation of two-stage shrinking of Cu2O islands on Cu(100) during methanol reduction
From the themed collection: 2020 PCCP HOT Articles
Paper

Structure and dynamics of the molten alkali-chloride salts from an X-ray, simulation, and rate theory perspective

Molten salts are of great interest as alternative solvents, electrolytes, and heat transfer fluids in many emerging technologies.

Graphical abstract: Structure and dynamics of the molten alkali-chloride salts from an X-ray, simulation, and rate theory perspective
From the themed collection: 2020 PCCP HOT Articles
Open Access Paper

Nuclear spin-induced optical rotation of functional groups in hydrocarbons

Systematic correlation between molecular structure and nuclear spin-induced optical rotation is demonstrated in the case of hydrocarbon molecules.

Graphical abstract: Nuclear spin-induced optical rotation of functional groups in hydrocarbons
From the themed collection: 2020 PCCP HOT Articles
Paper

Establishing the accuracy of density functional approaches for the description of noncovalent interactions in biomolecules

Biomolecules have complex structures, and noncovalent interactions are crucial to determine their conformations and functionalities.

Graphical abstract: Establishing the accuracy of density functional approaches for the description of noncovalent interactions in biomolecules
From the themed collection: 2020 PCCP HOT Articles
Open Access Paper

Accessing distributions of exchange and dipolar couplings in stiff molecular rulers with Cu(II) centres

Novel approaches to quantitatively analyse distributed exchange couplings are described and tested on experimental data sets for stiff synthetic molecules.

Graphical abstract: Accessing distributions of exchange and dipolar couplings in stiff molecular rulers with Cu(ii) centres
From the themed collection: 2020 PCCP HOT Articles
Paper

Quantifying active diffusion in an agitated fluid

Single-particle tracking reveals an enhanced diffusional motion of tracer beads when agitating the surrounding fluid with miniaturized magnetic stir bars. Signatures of the stirring are mostly encoded in correlation functions of the particle motion.

Graphical abstract: Quantifying active diffusion in an agitated fluid
From the themed collection: 2020 PCCP HOT Articles
Paper

Regio- and stereoselectivity in the CYP450BM3-catalyzed hydroxylation of complex terpenoids: a QM/MM study

The selective oxidation of C–H in artemisinin by P450BM3 variants was disclosed by combining QM/MM and MD simulations.

Graphical abstract: Regio- and stereoselectivity in the CYP450BM3-catalyzed hydroxylation of complex terpenoids: a QM/MM study
From the themed collection: 2020 PCCP HOT Articles
Paper

Interplay between two radical species in the formation of periodic patterns during a polymerization reaction

Interplay between initiator and monomer radicals forms periodic precipitation of polymers.

Graphical abstract: Interplay between two radical species in the formation of periodic patterns during a polymerization reaction
From the themed collection: 2020 PCCP HOT Articles
Open Access Paper

Structural investigation of doubly-dehydrogenated pyrene cations

The first infrared predissociation spectra of the pyrene and doubly-dehydrogenated pyrene cations (C16H10˙+; Py+ and C16H8˙+; ddPy+) are presented. The vibrationally resolved spectrum of ddPy+ is dominated by absorption features from two isomers.

Graphical abstract: Structural investigation of doubly-dehydrogenated pyrene cations
From the themed collection: 2020 PCCP HOT Articles
Paper

Low-power STMAS – breaking through the limit of large quadrupolar interactions in high-resolution solid-state NMR spectroscopy

The STMAS NMR experiment reported requires significantly lower rf fields and allows acquisition of high-resolution spectra for large quadrupolar interactions.

Graphical abstract: Low-power STMAS – breaking through the limit of large quadrupolar interactions in high-resolution solid-state NMR spectroscopy
From the themed collection: 2020 PCCP HOT Articles
Paper

Net negative contributions of free electrons to the thermal conductivity of NbSe3 nanowires

More free electrons from depinning the charge density wave in NbSe3 nanowires lead to an unexpected reduction of thermal conductivity.

Graphical abstract: Net negative contributions of free electrons to the thermal conductivity of NbSe3 nanowires
From the themed collection: 2020 PCCP HOT Articles
Paper

Hydrophobic solvation increases thermal conductivity of water

The rearrangement of the H-bond network in bulk water induced by a small concentration of ethanol is not only reflected in the frequency of the libration band of water, but also in a surprising increase of its thermal conductivity.

Graphical abstract: Hydrophobic solvation increases thermal conductivity of water
From the themed collection: 2020 PCCP HOT Articles
Paper

High-resolution vacuum ultraviolet photodynamic of the nitrogen dioxide dimer (NO2)2 and the stability of its cation

Mass-selected TPES of the dimer N2O4 is recorded and its VUV photodynamics shows the dimer cation N2O4+ is unstable.

Graphical abstract: High-resolution vacuum ultraviolet photodynamic of the nitrogen dioxide dimer (NO2)2 and the stability of its cation
From the themed collection: 2020 PCCP HOT Articles
Paper

Understanding alkali metal cation affinities of multi-layer guanine quadruplex DNA

Stabilizing solvent effects and electrostatic repulsion are responsible for the constant alkali metal cation affinity in multi-layer guanine quadruplexes.

Graphical abstract: Understanding alkali metal cation affinities of multi-layer guanine quadruplex DNA
From the themed collection: 2020 PCCP HOT Articles
Open Access Paper

Structural characterization of supramolecular hollow nanotubes with atomistic simulations and SAXS

Self-assembled nanostructures arise when building blocks spontaneously organize into ordered aggregates that exhibit different properties compared to the disorganized monomers.

Graphical abstract: Structural characterization of supramolecular hollow nanotubes with atomistic simulations and SAXS
From the themed collection: 2020 PCCP HOT Articles
Paper

Unraveling the mechanisms of S-doped carbon nitride for photocatalytic oxygen reduction to H2O2

First-principles calculations reveal the mechanisms of thermodynamically feasible process for the selective oxygen photoreduction to H2O2 in the S-doped melon-based carbon nitride.

Graphical abstract: Unraveling the mechanisms of S-doped carbon nitride for photocatalytic oxygen reduction to H2O2
From the themed collection: 2020 PCCP HOT Articles
Paper

New insights into O and OH adsorption on the Pt–Co alloy surface: effects of Pt/Co ratios and structures

Our DFT study shows how the composition and surface electronic structure of Pt–Co alloys affect the adsorption of O and OH.

Graphical abstract: New insights into O and OH adsorption on the Pt–Co alloy surface: effects of Pt/Co ratios and structures
From the themed collection: 2020 PCCP HOT Articles
Paper

Unraveling the local structure and luminescence evolution in Nd3+-doped LiYF4: a new theoretical approach

On the basis of our newly developed WEPMD method, we predicted some promising laser channels in the region of visible and near-infrared spectra for Nd3+-doped LiYF4 laser crystals.

Graphical abstract: Unraveling the local structure and luminescence evolution in Nd3+-doped LiYF4: a new theoretical approach
From the themed collection: 2020 PCCP HOT Articles
Paper

Acetylation of graphite oxide

Unlike many methods of chemical modification of Graphite Oxide (GO) reported during 1930–1960 and re-studied in much detail over the last decade, acetylation somehow escaped attention and remained almost completely unexplored.

Graphical abstract: Acetylation of graphite oxide
From the themed collection: 2020 PCCP HOT Articles
Paper

Adsorption-induced clustering of CO2 on graphene

At high surface-coverages, CO2 molecules adsorbed on a graphene sheet can form clusters due to favorable quadrupole–quadrupole interactions.

Graphical abstract: Adsorption-induced clustering of CO2 on graphene
From the themed collection: 2020 PCCP HOT Articles
Paper

Magnetic studies of polylactic-co-glicolic acid nanocapsules loaded with selol and γ-Fe2O3 nanoparticles

The coexistence of superparamagnetism, interacting superparamagnetism and giant diamagnetism is evidenced from the magnetic behavior of selol-loaded PLGA magnetic nanocapsules.

Graphical abstract: Magnetic studies of polylactic-co-glicolic acid nanocapsules loaded with selol and γ-Fe2O3 nanoparticles
From the themed collection: 2020 PCCP HOT Articles
Open Access Paper

The electronic structure of the aqueous permanganate ion: aqueous-phase energetics and molecular bonding studied using liquid jet photoelectron spectroscopy

Liquid-jet photoelectron spectroscopy revealed the electronic structure of MnO4(aq), O-ligand–water interactions, and aqueous-phase energetics of MnO4(aq)/MnO4˙(aq.).

Graphical abstract: The electronic structure of the aqueous permanganate ion: aqueous-phase energetics and molecular bonding studied using liquid jet photoelectron spectroscopy
From the themed collection: 2020 PCCP HOT Articles
420 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 2020 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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