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Themed collection 2021 PCCP HOT Articles

64 items
Perspective

Recent progress in the development of thermal interface materials: a review

Recent progress in the development of thermal interface materials.

Graphical abstract: Recent progress in the development of thermal interface materials: a review
From the themed collection: 2021 PCCP HOT Articles
Perspective

Viscosity models for ionic liquids and their mixtures

Review of principles and limitations of viscosity models for ionic liquids and their mixtures focusing on the use of inappropriate mixing rules for molten salts.

Graphical abstract: Viscosity models for ionic liquids and their mixtures
From the themed collection: 2021 PCCP HOT Articles
Perspective

Grazing incidence fast atom diffraction, similarities and differences with thermal energy atom scattering (TEAS)

In the elastic regime, GIFAD is equivalent to TEAS with an effective energy E between 1 meV and 1 eV providing a high sensitivity to topology and to attractive forces. The inelastic regime merges to the classical limit and is still in development.

Graphical abstract: Grazing incidence fast atom diffraction, similarities and differences with thermal energy atom scattering (TEAS)
Perspective

Ultrafast processes: coordination chemistry and quantum theory

The correlation between electronic densities and active molecular vibrations drives the spin–vibronic mechanism of ultrafast decays in coordination chemistry.

Graphical abstract: Ultrafast processes: coordination chemistry and quantum theory
From the themed collection: 2021 PCCP HOT Articles
Perspective

Thermal enhancement of upconversion emission in nanocrystals: a comprehensive summary

Thermal enhancement of upconversion luminescence in lanthanide-doped nanocrystals are summarized and the enhancement mechanism is discussed in detail with a fresh perspective.

Graphical abstract: Thermal enhancement of upconversion emission in nanocrystals: a comprehensive summary
From the themed collection: 2021 PCCP HOT Articles
Open Access Perspective

Metal clusters synthesized in helium droplets: structure and dynamics from experiment and theory

In this Perspective we present the state of the art of creating mixed metal clusters in the superfluid droplet environment and their investigation through a successful interplay between experimental characterization and theoretical modelling.

Graphical abstract: Metal clusters synthesized in helium droplets: structure and dynamics from experiment and theory
Paper

Long-lived electrets and lack of ferroelectricity in methylammonium lead bromide CH3NH3PbBr3 ferroelastic single crystals

Accumulation of CH3NH3+ and Br ionic species at the ferroelastic domain boundaries creates a polar electret state in the hybrid perovskite CH3NH3PbBr3 that mimics a ferroelectric P(E) hysteresis loop.

Graphical abstract: Long-lived electrets and lack of ferroelectricity in methylammonium lead bromide CH3NH3PbBr3 ferroelastic single crystals
From the themed collection: 2021 PCCP HOT Articles
Paper

Character angle effects on dissociated dislocation core energy in aluminum

Dislocation core energy is an important property in materials mechanics but can only be obtained from atomistic simulations.

Graphical abstract: Character angle effects on dissociated dislocation core energy in aluminum
From the themed collection: 2021 PCCP HOT Articles
Paper

Halogen molecular modifications at high pressure: the case of iodine

Using X-ray absorption spectroscopy and atomistic modeling, we demonstrate that in halogens, the formation of a connected molecular structure takes place at pressures well below metallization.

Graphical abstract: Halogen molecular modifications at high pressure: the case of iodine
From the themed collection: 2021 PCCP HOT Articles
Paper

Unveiling the stability of Sn/Si/graphite composites for Li-ion storage by physical, electrochemical and computational tools

Complex materials composed of two and three elements with high Li-ion storage capacity are investigated and tested as lithium-ion battery (LiB) negative electrodes.

Graphical abstract: Unveiling the stability of Sn/Si/graphite composites for Li-ion storage by physical, electrochemical and computational tools
From the themed collection: 2021 PCCP HOT Articles
Paper

Structure, dynamics and transport behavior of migrating corrosion inhibitors on the surface of calcium silicate hydrate: a molecular dynamics study

The incorporation of a corrosion inhibitor into a cement-based material can enhance the durability of the reinforced concrete.

Graphical abstract: Structure, dynamics and transport behavior of migrating corrosion inhibitors on the surface of calcium silicate hydrate: a molecular dynamics study
From the themed collection: 2021 PCCP HOT Articles
Paper

Theoretical H + O3 rate coefficients from ring polymer molecular dynamics on an accurate global potential energy surface: assessing experimental uncertainties

Thermal rate coefficients and kinetic isotope effects have been calculated for the reaction H + O3 → OH + O2 based on an accurate potential energy surface, using ring polymer molecular dynamics, quasi-classical trajectory and variational transition-state theory.

Graphical abstract: Theoretical H + O3 rate coefficients from ring polymer molecular dynamics on an accurate global potential energy surface: assessing experimental uncertainties
From the themed collection: 2021 PCCP HOT Articles
Paper

Small energy gap revealed in CrBr3 by scanning tunneling spectroscopy

Using scanning tunneling spectroscopy (dI/dV) measurements, small energy gap was revealed in CrBr3 flakes.

Graphical abstract: Small energy gap revealed in CrBr3 by scanning tunneling spectroscopy
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

The H2+ + HD reaction at low collision energies: H3+/H2D+ branching ratio and product-kinetic-energy distributions

The reactions between H2+ and HD forming H3+ + D as well as H2D+ + H were measured at collision energies between 0 and kB·30 K and a resolution of 75 mK and the H3+/H2D+ product branching ratio and the product kinetic-energy distribution were determined.

Graphical abstract: The H2+ + HD reaction at low collision energies: H3+/H2D+ branching ratio and product-kinetic-energy distributions
From the themed collection: 2021 PCCP HOT Articles
Paper

Superparamagnetic behaviour of metallic Co nanoparticles according to variable temperature magnetic resonance

Combined power of 59Co Internal Field nuclear magnetic resonance (IF NMR) and ferromagnetic resonance (FMR) allows studying structure and morphology of metallic Co nanoparticles.

Graphical abstract: Superparamagnetic behaviour of metallic Co nanoparticles according to variable temperature magnetic resonance
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

The crystallization enthalpy and entropy of protein solutions: microcalorimetry, van't Hoff determination and linearized Poisson–Boltzmann model of tetragonal lysozyme crystals

Microcalorimetric and van't Hoff determinations as well as a theoretical description provide a consistent picture of the crystallization enthalpy and entropy of protein solutions and their dependence on physicochemical solution parameters.

Graphical abstract: The crystallization enthalpy and entropy of protein solutions: microcalorimetry, van't Hoff determination and linearized Poisson–Boltzmann model of tetragonal lysozyme crystals
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

Anion effects on Li ion transference number and dynamic ion correlations in glyme–Li salt equimolar mixtures

Cation–anion interactions and Li ion coordination structure have a significant impact on dynamic ion correlations and Li ion transference number of glyme–Li salt molten mixtures.

Graphical abstract: Anion effects on Li ion transference number and dynamic ion correlations in glyme–Li salt equimolar mixtures
From the themed collection: 2021 PCCP HOT Articles
Paper

Theoretical understanding of the properties of stepped iron surfaces with van der Waals interaction corrections

The stepped surfaces in nanoscale zero-valent iron (nZVI) play an essential role for environmental application.

Graphical abstract: Theoretical understanding of the properties of stepped iron surfaces with van der Waals interaction corrections
From the themed collection: 2021 PCCP HOT Articles
Paper

Functionalised nanoclays as microstructure modifiers for calcium and magnesium silicate hydrates

Halloysite nanotubes with carboxylic or polycarboxylic functionalities can affect the growth of calcium and magnesium silicate hydrates at the nanoscale.

Graphical abstract: Functionalised nanoclays as microstructure modifiers for calcium and magnesium silicate hydrates
From the themed collection: 2021 PCCP HOT Articles
Paper

Insights into the translational and rotational dynamics of cations and anions in protic ionic liquids by means of NMR fast-field-cycling relaxometry

NMR Fast-Field-Cycling (FFC) relaxometry provides important information about translational and rotational dynamics of hydrogen bonded protic ionic liquids (PILs).

Graphical abstract: Insights into the translational and rotational dynamics of cations and anions in protic ionic liquids by means of NMR fast-field-cycling relaxometry
From the themed collection: 2021 PCCP HOT Articles
Paper

Theoretical study of the pyrolysis of β-1,4-xylan: a detailed investigation on unimolecular concerted reactions

A theoretical study of the thermal decomposition of β-1,4-xylan, a model polymer of hemicelluloses, is proposed for the first time.

Graphical abstract: Theoretical study of the pyrolysis of β-1,4-xylan: a detailed investigation on unimolecular concerted reactions
From the themed collection: 2021 PCCP HOT Articles
Paper

Intramolecular charge transfer excitation induced by CH3O substitution in the 3-methoxy-1-propoxy radical

The charge-transfer excited state of 3-methoxy-1-propoxy has a conical intersection with the CO excited state, which changes its LIF spectrum.

Graphical abstract: Intramolecular charge transfer excitation induced by CH3O substitution in the 3-methoxy-1-propoxy radical
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

Relaxometry models compared with Bayesian techniques: ganglioside micelle example

The developed Bayesian technique provide progress in model comparison (right panel), compared to the corresponding ambiguous χ2-best fit (left panel).

Graphical abstract: Relaxometry models compared with Bayesian techniques: ganglioside micelle example
From the themed collection: 2021 PCCP HOT Articles
Paper

Single metal atom anchored on a CN monolayer as an excellent electrocatalyst for the nitrogen reduction reaction

The behavior of single-atom catalysts on a CN monolayer in nitrogen reduction reactions (NRRs) has been studied, the figure shows the free energy change of potential determining step of NRR on various single metal atoms supported on CN monolayer.

Graphical abstract: Single metal atom anchored on a CN monolayer as an excellent electrocatalyst for the nitrogen reduction reaction
From the themed collection: 2021 PCCP HOT Articles
Paper

Probing hyperconjugative aromaticity in 2H-pyrrolium and cyclopentadiene containing group 9 transition metal substituents: bridged carbonyl ligands can enhance aromaticity

Bridged carbonyls can enhance hyperconjugative aromaticity of group 9 transition metal disubstituted 2H-pyrrolium and cyclopentadiene.

Graphical abstract: Probing hyperconjugative aromaticity in 2H-pyrrolium and cyclopentadiene containing group 9 transition metal substituents: bridged carbonyl ligands can enhance aromaticity
From the themed collection: 2021 PCCP HOT Articles
Paper

Simulation of UV absorption spectra and relaxation dynamics of uracil and uracil–water clusters

UV Spectroscopy and relaxation dynamics of uracil in the gas phase and in aqueous solution resolved using ADC(2) based trajectory-surface-hopping calculations.

Graphical abstract: Simulation of UV absorption spectra and relaxation dynamics of uracil and uracil–water clusters
From the themed collection: 2021 PCCP HOT Articles
Paper

Effects of bending excitation on the reaction dynamics of fluorine atoms with ammonia

Exciting a low-frequency bending mode enhances a reaction much more than exciting a high-frequency stretching mode.

Graphical abstract: Effects of bending excitation on the reaction dynamics of fluorine atoms with ammonia
From the themed collection: 2021 PCCP HOT Articles
Paper

How to reprogram the excitonic properties and solid-state morphologies of π-conjugated supramolecular polymers

Redox-assisted assembly offers new avenues to optimize the excitonic properties and solid-state morphologies of water-soluble perylene bisimide supramolecular polymers.

Graphical abstract: How to reprogram the excitonic properties and solid-state morphologies of π-conjugated supramolecular polymers
From the themed collection: 2021 PCCP HOT Articles
Paper

A theoretical investigation into the role of catalyst support and regioselectivity of molecular adsorption on a metal oxide surface: NO reduction on Cu/γ-alumina

The role of catalyst support and regioselectivity of molecular adsorption on a metal oxide surface is investigated for NO reduction on a Cu/γ-alumina heterogeneous catalyst.

Graphical abstract: A theoretical investigation into the role of catalyst support and regioselectivity of molecular adsorption on a metal oxide surface: NO reduction on Cu/γ-alumina
From the themed collection: 2021 PCCP HOT Articles
Paper

Modulation of the adsorption chemistry of a precursor in atomic layer deposition to enhance the growth per cycle of a TiO2 thin film

This study investigates the chemical reaction mechanism of the ALD to obtain a designated growth behaviour in theoretical and experimental way, hence, provides significant implications for understanding the ALD mechanism based on the DFT calculation.

Graphical abstract: Modulation of the adsorption chemistry of a precursor in atomic layer deposition to enhance the growth per cycle of a TiO2 thin film
From the themed collection: 2021 PCCP HOT Articles
Paper

New atomic-scale insights into the I/Ni(100) system: phase transitions and growth of an atomically thin NiI2 film

We use a traditional surface science approach to create and study an atomically thin NiI2 film (a promising two-dimensional ferromagnetic material) formed on Ni(100) substrate as a result of molecular iodine adsorption.

Graphical abstract: New atomic-scale insights into the I/Ni(100) system: phase transitions and growth of an atomically thin NiI2 film
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

An effective potential for Frenkel excitons

EOP-TI – an approach for truly efficient calculations of both Förster and Dexter excitonic couplings.

Graphical abstract: An effective potential for Frenkel excitons
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

Structural and optical properties of Be, Mg and Ca nanorods and nanodisks

Nanorods and nanodisks of Be, Mg, and Ca with different shapes and sizes have been theoretically studied.

Graphical abstract: Structural and optical properties of Be, Mg and Ca nanorods and nanodisks
From the themed collection: 2021 PCCP HOT Articles
Paper

Complexity of a peroxidase–oxidase reaction model

The peroxidase–oxidase reaction was he first (bio)chemical reaction to show chaotic dynamics. Here, we show that the rich complex dynamics observed in a detailed model of the reaction changes dramatically with changes in enzyme concentration.

Graphical abstract: Complexity of a peroxidase–oxidase reaction model
From the themed collection: 2021 PCCP HOT Articles
Paper

Photoelectron spectroscopy and theoretical study of AlnC5−/0 (n = 1–5) clusters: structural evolution, relative stability of star-like clusters, and planar tetracoordinate carbon structures

The structures of AlC5−/0 and Al2C5−/0 are linear while those of Al3C5−/0, Al4C5−/0, and Al5C5−/0 are two-dimensional.

Graphical abstract: Photoelectron spectroscopy and theoretical study of AlnC5−/0 (n = 1–5) clusters: structural evolution, relative stability of star-like clusters, and planar tetracoordinate carbon structures
From the themed collection: 2021 PCCP HOT Articles
Paper

Anti-alignment driven dynamics in the excited states of molecules under strong fields

We develop two novel models of the H2+ molecule and its isotopes from which we assess quantum mechanically and semi-classically whether the molecule anti-aligns with the field in the first excited state.

Graphical abstract: Anti-alignment driven dynamics in the excited states of molecules under strong fields
From the themed collection: 2021 PCCP HOT Articles
Paper

Development of coarse-grained force field for alcohols: an efficient meta-multilinear interpolation parameterization algorithm

CG mapping of water, propane, and propanol in the OPT1.35 FF; the basic procedures of a meta-multilinear interpolation parameterization algorithm.

Graphical abstract: Development of coarse-grained force field for alcohols: an efficient meta-multilinear interpolation parameterization algorithm
From the themed collection: 2021 PCCP HOT Articles
Paper

A DFT-based microkinetic study on methanol synthesis from CO2 hydrogenation over the In2O3 catalyst

CO2 conversion to methanol and CO is studied by DFT-based microkinetic simulations over the defective cubic In2O3 catalyst.

Graphical abstract: A DFT-based microkinetic study on methanol synthesis from CO2 hydrogenation over the In2O3 catalyst
From the themed collection: 2021 PCCP HOT Articles
Paper

Single transition metal anchored C9N4 sheets as an efficient catalyst for CO oxidation: a first-principles study

Single Ni/Co anchored C9N4 sheet works as an efficient catalyst for CO oxidation.

Graphical abstract: Single transition metal anchored C9N4 sheets as an efficient catalyst for CO oxidation: a first-principles study
From the themed collection: 2021 PCCP HOT Articles
Paper

Electron transfers in graphitized HZSM-5 zeolites

After adsorption of guest molecules in graphitized HZSM-5 zeolites, the charge separated states are stabilized and an electrochemical response is measured for the first time in these systems highlighting the role played by graphite.

Graphical abstract: Electron transfers in graphitized HZSM-5 zeolites
From the themed collection: 2021 PCCP HOT Articles
Paper

The role of platinum on the NOx storage and desorption behavior of ceria: an online FT-IR study combined with in situ Raman and UV-vis spectroscopy

Elucidating the role of platinum on NOx storage/desorption behavior of ceria by online gas-phase analysis combined with in situ spectroscopy.

Graphical abstract: The role of platinum on the NOx storage and desorption behavior of ceria: an online FT-IR study combined with in situ Raman and UV-vis spectroscopy
From the themed collection: 2021 PCCP HOT Articles
Paper

Magnetic anisotropy in YbIII complex candidates for molecular qubits: a theoretical analysis

The magnetic properties of mononuclear YbIII complexes have been explored by using multiconfigurational CASPT2/RASSI calculations.

Graphical abstract: Magnetic anisotropy in YbIII complex candidates for molecular qubits: a theoretical analysis
From the themed collection: 2021 PCCP HOT Articles
Paper

A general approach to study molecular fragmentation and energy redistribution after an ionizing event

We propose to combine quantum chemical calculations, statistical mechanical methods, and photoionization and particle collision experiments to unravel the redistribution of internal energy of the furan cation and its dissociation pathways.

Graphical abstract: A general approach to study molecular fragmentation and energy redistribution after an ionizing event
From the themed collection: 2021 PCCP HOT Articles
Paper

Electrochemical characterization and thermodynamic analysis of TEMPO derivatives in ionic liquids

In this study we tailor the reversibility of the reduction process of three TEMPO derivatives – TEMPOL, 4-cyano-TEMPO, and 4-oxo-TEMPO – using ionic liquids.

Graphical abstract: Electrochemical characterization and thermodynamic analysis of TEMPO derivatives in ionic liquids
From the themed collection: 2021 PCCP HOT Articles
Paper

Scaling analyses for hyperpolarization transfer across a spin-diffusion barrier and into bulk solid media

Quantitative scaling analyses based on mass and energy transport analogies enable rate-limiting processes to be established in hyperpolarization transfer phenomena.

Graphical abstract: Scaling analyses for hyperpolarization transfer across a spin-diffusion barrier and into bulk solid media
From the themed collection: 2021 PCCP HOT Articles
Paper

Extending conceptual DFT to include additional variables: oriented external electric field

The extension of the E = E[N, v] functional for exploring chemical reactivity in a conceptual DFT context to include external electric fields is discussed.

Graphical abstract: Extending conceptual DFT to include additional variables: oriented external electric field
From the themed collection: 2021 PCCP HOT Articles
Paper

Investigating the mapping of chromophore excitations onto the electron detachment spectrum: photodissociation spectroscopy of iodide ion–thiouracil clusters

Near threshold photoexcitation of iodide–thiouracil clusters explores the coupling of nucleobase centred excitations onto the electron detachment spectrum.

Graphical abstract: Investigating the mapping of chromophore excitations onto the electron detachment spectrum: photodissociation spectroscopy of iodide ion–thiouracil clusters
From the themed collection: 2021 PCCP HOT Articles
Paper

The rational design of Li-doped nitrogen adsorbents for natural gas purification

Lithium (Li)-doped polycyclic aromatic hydrocarbons showed a high potential for N2 removal from natural gas. Li doping significantly increases the gas adsorption energies resulting in considerable N2 adsorption selectivity.

Graphical abstract: The rational design of Li-doped nitrogen adsorbents for natural gas purification
From the themed collection: 2021 PCCP HOT Articles
Paper

The dependence of the boson peak on the thickness of Cu50Zr50 film metallic glasses

In this study, intensive calculations were performed to investigate the behavior of the low-temperature excess heat capacity of Cu50Zr50 ultrathin film metallic glasses.

Graphical abstract: The dependence of the boson peak on the thickness of Cu50Zr50 film metallic glasses
From the themed collection: 2021 PCCP HOT Articles
Paper

Substitution effect on the nonradiative decay and transcis photoisomerization route: a guideline to develop efficient cinnamate-based sunscreens

Para-substituted cinnamates are promising sunscreen reagents. They undergo efficient multistep nonradiative decay via the 1nπ* (and/or 3nπ*) and 3ππ* states and finally transcis photoisomerization. Para-substitution stabilizes π orbitals and enhances the photoisomerization.

Graphical abstract: Substitution effect on the nonradiative decay and trans → cis photoisomerization route: a guideline to develop efficient cinnamate-based sunscreens
From the themed collection: 2021 PCCP HOT Articles
Paper

Molecular insights on the dynamic stability of peptide nucleic acid functionalized carbon and boron nitride nanotubes

The rational design of self-assembled nanobio-molecular hybrids of peptide nucleic acids with single-wall nanotubes rely on understanding how biomolecules recognize and mediate intermolecular interactions with the nanomaterial's surface.

Graphical abstract: Molecular insights on the dynamic stability of peptide nucleic acid functionalized carbon and boron nitride nanotubes
From the themed collection: 2021 PCCP HOT Articles
Paper

Coupling of mechanical deformation and reaction in mechanochemical transformations

Co-deformation and forced mixing contribute to the rate of chemical reaction between molecular solids subjected to mechanical processing.

Graphical abstract: Coupling of mechanical deformation and reaction in mechanochemical transformations
From the themed collection: 2021 PCCP HOT Articles
Paper

Tuning the transition barrier of H2 dissociation in the hydrogenation of CO2 to formic acid on Ti-doped Sn2O4 clusters

Schematic representation of Ti-doping on a pure Sn2O4 cluster for the hydrogenation of CO2 to HCOOH via a hydride pathway.

Graphical abstract: Tuning the transition barrier of H2 dissociation in the hydrogenation of CO2 to formic acid on Ti-doped Sn2O4 clusters
From the themed collection: 2021 PCCP HOT Articles
Paper

Mechanism and kinetics characteristic of self-discharge of FeS2 cathodes for thermal batteries

The self-discharge kinetics of FeS2 cathodes can be exactly quantified by the combined-discharge method.

Graphical abstract: Mechanism and kinetics characteristic of self-discharge of FeS2 cathodes for thermal batteries
From the themed collection: 2021 PCCP HOT Articles
Paper

Atomistic description of plasmonic generation in alloys and core shell nanoparticles

Using the ex-DIM we show and explain why the position of surface plasmon resonances of alloys follow Vegard's linear relationship with the ratio of the constituents and why the polarizability is non-linear with mixing ratio and geometry dependent.

Graphical abstract: Atomistic description of plasmonic generation in alloys and core shell nanoparticles
From the themed collection: 2021 PCCP HOT Articles
Paper

H2-oxidation driven by its behavior of losing an electron over B-doped TiO2 under UV irradiation

Doable H2 photocatalytic oxidation over B-TiO2 in thermodynamics would be controlled by the kinetics (H2 losing-an-electron behavior).

Graphical abstract: H2-oxidation driven by its behavior of losing an electron over B-doped TiO2 under UV irradiation
From the themed collection: 2021 PCCP HOT Articles
Paper

Relation between structural patterns and magnetism in small iron oxide clusters: reentrance of the magnetic moment at high oxidation ratios

Unexpected reentrance of magnetism in iron oxide nanoparticles at high oxidation ratios.

Graphical abstract: Relation between structural patterns and magnetism in small iron oxide clusters: reentrance of the magnetic moment at high oxidation ratios
From the themed collection: 2021 PCCP HOT Articles
Paper

Spin-state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?

Benchmarking quantum-chemical methods against experiment-derived spin-state energetics of metallocenes.

Graphical abstract: Spin-state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?
From the themed collection: 2021 PCCP HOT Articles
Paper

Lithium vanadium oxide (Li1.1V3O8) thick porous electrodes with high rate capacity: utilization and evolution upon extended cycling elucidated via operando energy dispersive X-ray diffraction and continuum simulation

Thick electrode design and charge transport across electrode were probed via operando EDXRD and an expanded continuum model.

Graphical abstract: Lithium vanadium oxide (Li1.1V3O8) thick porous electrodes with high rate capacity: utilization and evolution upon extended cycling elucidated via operando energy dispersive X-ray diffraction and continuum simulation
From the themed collection: 2021 PCCP HOT Articles
Paper

Surface chemical trapping of optical cycling centers

Quantum information processors are proposed, based on optical cycling centers trapped attached to a surface.

Graphical abstract: Surface chemical trapping of optical cycling centers
From the themed collection: 2021 PCCP HOT Articles
Paper

Molecular spin echoes; multiple magnetic coherences in molecule surface scattering experiments

In this paper we demonstrate that a molecular beam of hydrogen molecules can be magnetically manipulated to produce multiple coherences in the molecular interference pattern.

Graphical abstract: Molecular spin echoes; multiple magnetic coherences in molecule surface scattering experiments
Open Access Paper

Alkali metal adsorption on metal surfaces: new insights from new tools

A combined study of density functional theory calculations and 3He spin echo spectroscopy, finds sodium to change adsorption site on Ru(0001), from hollow to top, as the coverage is reduced.

Graphical abstract: Alkali metal adsorption on metal surfaces: new insights from new tools
Paper

Dynamics of third order direct three-body recombination of heavy ions

Dynamics of direct three-body recombination of cesium and fluoride (iodide) ions in the presence of argon (xenon) atoms is studied.

Graphical abstract: Dynamics of third order direct three-body recombination of heavy ions
Paper

The development of a full range analytical interatomic potential

A chronological account is given to the development of a full range interatomic potential.

Graphical abstract: The development of a full range analytical interatomic potential
64 items

About this collection

Welcome to our online rolling collection of the hottest work published in PCCP. Here we feature all of the 2021 articles highlighted as HOT by our Editors and Referees. Congratulations to all those featured!

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