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Themed collection 2020 PCCP HOT Articles

278 items - Showing page 1 of 4
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

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

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

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

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

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

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
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

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
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
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

High-temperature 2D ferromagnetism in conjugated microporous porphyrin-type polymers

The properties of two-dimensional porphyrin-type Fe-aza-CMPs in the presence of CO, CO2, and O2 are studied via density functional theory.

Graphical abstract: High-temperature 2D ferromagnetism in conjugated microporous porphyrin-type polymers
From the themed collection: 2020 PCCP HOT Articles
Paper

Kinetics of mechanochemical transformations

To help understanding the mechanisms underlying mechanochemical transformations, we propose a kinetic model that relates macroscopic and microscopic scales while accounting for the statistical nature of the mechanical processing of powder.

Graphical abstract: Kinetics of mechanochemical transformations
From the themed collection: 2020 PCCP HOT Articles
Paper

Two-dimensional hexagonal chromium chalco-halides with large vertical piezoelectricity, high-temperature ferromagnetism, and high magnetic anisotropy

Two-dimensional hexagonal chromium chalco-halides with large vertical piezoelectricity, high-temperature ferromagnetism, and high magnetic anisotropy are predicted by first-principles calculations.

Graphical abstract: Two-dimensional hexagonal chromium chalco-halides with large vertical piezoelectricity, high-temperature ferromagnetism, and high magnetic anisotropy
From the themed collection: 2020 PCCP HOT Articles
Open Access Paper

Following the unusual breathing behaviour of 17O-enriched mixed-metal (Al,Ga)-MIL-53 using NMR crystallography

Mixed-metal (Al,Ga)-MIL-53 materials were synthesised and enriched in 17O. An NMR crystallographic approach reveals the cation distribution on the atomic level, and the effect of this on the breathing behaviour of the framework.

Graphical abstract: Following the unusual breathing behaviour of 17O-enriched mixed-metal (Al,Ga)-MIL-53 using NMR crystallography
From the themed collection: 2020 PCCP HOT Articles
Paper

Optimized electronic structure and p-band centre control engineering to enhance surface absorption and inherent conductivity for accelerated hydrogen evolution over a wide pH range

Numerous experiments have demonstrated that an appropriate electronic configuration can effectively activate the electrocatalytic activity.

Graphical abstract: Optimized electronic structure and p-band centre control engineering to enhance surface absorption and inherent conductivity for accelerated hydrogen evolution over a wide pH range
From the themed collection: 2020 PCCP HOT Articles
Paper

Benzothiadiazole bridged EDOT based donor–acceptor polymers with tunable optical, electrochemical, morphological and electrochromic performance: effects of solvents and electrolytes

We present systematic opto-electrochemical studies of D–A polymer films prepared using different electrolytes and solvents. Significant effects of both the factors on the optical, electrochemical, morphology and electrochromic properties were found.

Graphical abstract: Benzothiadiazole bridged EDOT based donor–acceptor polymers with tunable optical, electrochemical, morphological and electrochromic performance: effects of solvents and electrolytes
From the themed collection: 2020 PCCP HOT Articles
Open Access Paper

Quantum-assisted diamagnetic deflection of molecules

We measure the diamagnetic deflection of anthracene and adamantane in a long-baseline matter-wave interferometer.

Graphical abstract: Quantum-assisted diamagnetic deflection of molecules
From the themed collection: 2020 PCCP HOT Articles
Paper

The missing NH stretch fundamental in S1 methyl anthranilate: IR-UV double resonance experiments and local mode theory

Hydrogen atom dislocation in S1 methyl anthranilate is characterized with infrared spectroscopy, and a novel explanation for the missing S1 NH stretch fundamental is presented.

Graphical abstract: The missing NH stretch fundamental in S1 methyl anthranilate: IR-UV double resonance experiments and local mode theory
From the themed collection: 2020 PCCP HOT Articles
Paper

A kinetic study of the N(2D) + C2H4 reaction at low temperature

The barrierless N(2D) + C2H4 reaction is shown to be much more important to Titan's atmospheric chemistry than previously thought.

Graphical abstract: A kinetic study of the N(2D) + C2H4 reaction at low temperature
From the themed collection: 2020 PCCP HOT Articles
Paper

Effects of inter-crystalline space on the adsorption of ethane and CO2 in silicalite: implications for enhanced adsorption

Monte Carlo simulations reveal the effects of inter-crystalline space on the adsorption of ethane and CO2 in silicalite

Graphical abstract: Effects of inter-crystalline space on the adsorption of ethane and CO2 in silicalite: implications for enhanced adsorption
From the themed collection: 2020 PCCP HOT Articles
Paper

Transport of self-propelled particles across a porous medium: trapping, clogging, and the Matthew effect

Active motion speeds up the transport but also causes accumulation of particles in the medium, which exhibits the symmetry-breaking Matthew effect.

Graphical abstract: Transport of self-propelled particles across a porous medium: trapping, clogging, and the Matthew effect
From the themed collection: 2020 PCCP HOT Articles
Paper

AFIR explorations of transition states of extended unsaturated systems: automatic location of ambimodal transition states

Based on the artificial force induced reaction (AFIR) method, we proposed a procedure to systematically explore ambimodal transition states (TSs) that cause the dynamical bifurcation.

Graphical abstract: AFIR explorations of transition states of extended unsaturated systems: automatic location of ambimodal transition states
From the themed collection: 2020 PCCP HOT Articles
Paper

Static field gradient NMR studies of water diffusion in mesoporous silica

Water diffusion inside silica pores shows Arrhenius behavior and slows down when the pore diameter decreases or internal ice forms.

Graphical abstract: Static field gradient NMR studies of water diffusion in mesoporous silica
From the themed collection: 2020 PCCP HOT Articles
Paper

Selective bond-breaking in formic acid by dissociative electron attachment

3D momentum imaging investigation of the dynamics of dissociative electron attachment to formic acid, producing a hydride anion and either formyloxyl or hydrocarboxyl radicals.

Graphical abstract: Selective bond-breaking in formic acid by dissociative electron attachment
From the themed collection: 2020 PCCP HOT Articles
Paper

Spontaneous mirror symmetry breaking: an entropy production survey of the racemate instability and the emergence of stable scalemic stationary states

Stability of non-equilibrium stationary states and spontaneous mirror symmetry breaking, provoked by the destabilization of the racemic thermodynamic branch, is studied for enantioselective autocatalysis in an open flow system, and for a continuous range n of autocatalytic orders.

Graphical abstract: Spontaneous mirror symmetry breaking: an entropy production survey of the racemate instability and the emergence of stable scalemic stationary states
From the themed collection: 2020 PCCP HOT Articles
Paper

Visible-light responsive BiNbO4 nanosheet photoanodes for stable and efficient solar-driven water oxidation

BiNbO4 nanosheet photoelectrode generates efficient water oxidation in an aqueous environment.

Graphical abstract: Visible-light responsive BiNbO4 nanosheet photoanodes for stable and efficient solar-driven water oxidation
From the themed collection: 2020 PCCP HOT Articles
Open Access Paper

One-pot mechanochemical ball milling synthesis of the MnOx nanostructures as efficient catalysts for CO2 hydrogenation reactions

Here, we report on a one-pot mechanochemical ball milling synthesis of manganese oxide nanostructures synthesized at different milling speeds for efficient carbon dioxide reduction catalyst.

Graphical abstract: One-pot mechanochemical ball milling synthesis of the MnOx nanostructures as efficient catalysts for CO2 hydrogenation reactions
From the themed collection: 2020 PCCP HOT Articles
Paper

Stabilizing the crystal structures of NaFePO4 with Li substitutions

We build a crystal structure database for NaFePO4 by replace Li with Na in LiFePO4, and stabilize the olivine type of NaFePO4 with Li substitutions.

Graphical abstract: Stabilizing the crystal structures of NaFePO4 with Li substitutions
From the themed collection: 2020 PCCP HOT Articles
Paper

Unified and transferable description of dynamics of H2 dissociative adsorption on multiple copper surfaces via machine learning

Schematic of the developed neural network potential energy surface enabling a unified and transferable description of dynamics of H2 dissociative adsorption on multiple copper surfaces.

Graphical abstract: Unified and transferable description of dynamics of H2 dissociative adsorption on multiple copper surfaces via machine learning
From the themed collection: 2020 PCCP HOT Articles
Paper

Scalable spectrally selective mid-infrared meta-absorbers for advanced radiative thermal engineering

Selective broadband meta-absorbers in the mid-infrared range are achieved using residual fluctuation in diameters of resonators etched by monodisperse colloidal particles.

Graphical abstract: Scalable spectrally selective mid-infrared meta-absorbers for advanced radiative thermal engineering
From the themed collection: 2020 PCCP HOT Articles
Paper

A model for the effect of ion pairing on an outer sphere electron transfer

Our theory for the effect of ion pairing on electron transfer explains why the chloride ion catalyses copper deposition.

Graphical abstract: A model for the effect of ion pairing on an outer sphere electron transfer
From the themed collection: 2020 PCCP HOT Articles
Paper

Ultrahigh sensitivity with excellent recovery time for NH3 and NO2 in pristine and defect mediated Janus WSSe monolayers

We demonstrated ultrahigh sensitivity with excellent recovery time for H2S, NH3, NO2, and NO molecules on the sulfur and selenium surfaces of Janus WSSe monolayers using density functional theory.

Graphical abstract: Ultrahigh sensitivity with excellent recovery time for NH3 and NO2 in pristine and defect mediated Janus WSSe monolayers
From the themed collection: 2020 PCCP HOT Articles
Paper

Nitrogen fixation on a single Mo atom embedded stanene monolayer: a computational study

In this work, we explored the feasibility of transition metal atom embedded stanene as an effective catalyst for the nitrogen reduction reaction (NRR) based on first-principles calculations.

Graphical abstract: Nitrogen fixation on a single Mo atom embedded stanene monolayer: a computational study
From the themed collection: 2020 PCCP HOT Articles
Paper

An experimental and computational study on the material dispersion of 1-alkyl-3-methylimidazolium tetrafluoroborate ionic liquids

Analysis of the material dispersion of the 1-alkyl-3-methylimidazolium tetrafluoroborate family of ILs in terms of their molecular structure and resonances.

Graphical abstract: An experimental and computational study on the material dispersion of 1-alkyl-3-methylimidazolium tetrafluoroborate ionic liquids
From the themed collection: 2020 PCCP HOT Articles
Paper

First principles calculations on order and disorder in La2Ce2O7 and Nd2Ce2O7

Intimacy between collective ion transport and local structure is a key to understanding poorly understood Ln2Ce2O7 to design future SOFCs.

Graphical abstract: First principles calculations on order and disorder in La2Ce2O7 and Nd2Ce2O7
From the themed collection: 2020 PCCP HOT Articles
Open Access Paper

VUV photoionization dynamics of the C60 buckminsterfullerene: 2D-matrix photoelectron spectroscopy in an astrophysical context

We present the photoionization dynamics of the C60 buckminsterfullerene from threshold up to 14.0 eV recorded with VUV synchrotron radiation at the DESIRS beamline at the SOLEIL synchrotron. The relevance for astrophysics is discussed.

Graphical abstract: VUV photoionization dynamics of the C60 buckminsterfullerene: 2D-matrix photoelectron spectroscopy in an astrophysical context
From the themed collection: 2020 PCCP HOT Articles
Open Access Paper

A molecular perspective on Tully models for nonadiabatic dynamics

We present a series of standardized molecular tests for nonadiabatic dynamics, reminiscent of the one-dimensional Tully models proposed in 1990.

Graphical abstract: A molecular perspective on Tully models for nonadiabatic dynamics
From the themed collection: 2020 PCCP HOT Articles
Open Access Paper

Exploring cycling induced crystallographic change in NMC with X-ray diffraction computed tomography

This study presents the application of XRD-CT combined with FIB-SEM to analyze the crystal dimensions of LiNi0.33Mn0.33Co0.33O2 electrodes and spatially localise the change in unit cell dimensions as a result of electrochemical cycling.

Graphical abstract: Exploring cycling induced crystallographic change in NMC with X-ray diffraction computed tomography
From the themed collection: 2020 PCCP HOT Articles
Open Access Paper

Electron scattering cross sections from nitrobenzene in the energy range 0.4–1000 eV: the role of dipole interactions in measurements and calculations

Absolute total electron scattering cross sections (TCS) for nitrobenzene molecules with impact energies from 0.4 to 1000 eV have been measured by means of two different electron-transmission experimental arrangements.

Graphical abstract: Electron scattering cross sections from nitrobenzene in the energy range 0.4–1000 eV: the role of dipole interactions in measurements and calculations
From the themed collection: 2020 PCCP HOT Articles
Paper

Spectroscopic evidence for intact carbonic acid stabilized by halide anions in the gas phase

The whole series of halide anions can stabilize elusive carbonic acid in the gas phase through dual hydrogen bonds.

Graphical abstract: Spectroscopic evidence for intact carbonic acid stabilized by halide anions in the gas phase
From the themed collection: 2020 PCCP HOT Articles
Paper

Solving the Schrödinger equation of the hydrogen molecule with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of Π symmetry

Following a previous study of the Σ states (Phys. Chem. Chem. Phys., 2019, 21, 6327), we solved the Schrödinger equation (SE) of the hydrogen molecule in the ground and excited Π states using the free complement (FC) variational method.

Graphical abstract: Solving the Schrödinger equation of the hydrogen molecule with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of Π symmetry
From the themed collection: 2020 PCCP HOT Articles
Paper

The reconstruction of the symmetry between sublattices: a strategy to improve the transport properties of edge-defective graphene nanoribbon transistors

A strategy that reconstructs the symmetry between the sublattices of graphene is proposed to alleviate the performance degradation of edge-defective graphene transistors.

Graphical abstract: The reconstruction of the symmetry between sublattices: a strategy to improve the transport properties of edge-defective graphene nanoribbon transistors
From the themed collection: 2020 PCCP HOT Articles
Paper

On the nonadiabatic collisional quenching of OH(A) by H2: a four coupled quasi-diabatic state description

12A, 22A, and 32A electronic states of OH(A) + H2 where conical intersections facilitate the quenching of OH(A) by H2.

Graphical abstract: On the nonadiabatic collisional quenching of OH(A) by H2: a four coupled quasi-diabatic state description
From the themed collection: 2020 PCCP HOT Articles
Paper

Modelling the enthalpy change and transition temperature dependence of the metal–insulator transition in pure and doped vanadium dioxide

We show that a non-collinear spin density GGA+U functional calculation can describe the enthalpy difference (latent heat) of ΔE0 = −44.2 meV per formula unit, similar to the experimental value, between the paramagnetic rutile and the M1 phases of VO2.

Graphical abstract: Modelling the enthalpy change and transition temperature dependence of the metal–insulator transition in pure and doped vanadium dioxide
From the themed collection: 2020 PCCP HOT Articles
Open Access Paper

Interaction of light with a non-covalent zinc porphyrin–graphene oxide nanohybrid

Fast electron transfer from the photoexcited ZnTPPH singlet state to GO sheets was detected by ultrafast time-resolved transient absorption spectroscopy.

Graphical abstract: Interaction of light with a non-covalent zinc porphyrin–graphene oxide nanohybrid
From the themed collection: 2020 PCCP HOT Articles
Paper

Plasmonic nano-shells: atomistic discrete interaction versus classic electrodynamics models

Using the extended discrete interaction model and Mie theory, we investigate the tunability of the optical polarizability and show the size-dependence of the plasma frequency of small metallic nano-shells in the 1–15 nm size region.

Graphical abstract: Plasmonic nano-shells: atomistic discrete interaction versus classic electrodynamics models
From the themed collection: 2020 PCCP HOT Articles
278 items - Showing page 1 of 4

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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