Themed collection 2022 PCCP HOT Articles

384 items - Showing page 1 of 6
Perspective

Understanding the n → π* non-covalent interaction using different experimental and theoretical approaches

A comprehensive perspective of the n → π* non-covalent interaction obtained using various experimental and theoretical approaches is presented.

Graphical abstract: Understanding the n → π* non-covalent interaction using different experimental and theoretical approaches
From the themed collection: PCCP Reviews
Perspective

Differential dynamic microscopy for the characterisation of motility in biological systems

Differential Dynamic Microscopy (DDM) is a relatively new technique which measures the dynamics of suspended particles using a dynamic light scattering formalism.

Graphical abstract: Differential dynamic microscopy for the characterisation of motility in biological systems
From the themed collection: PCCP Reviews
Perspective

The hitchhiker's guide to dynamic ion–solvent clustering: applications in differential ion mobility spectrometry

This article provides atomistic insight into the dynamic microsolvation processes occurring in differential mobility spectrometry (DMS), which can be used to (1) reproduce an ion's DMS behaviour, and (2) predict an ion's condensed-phase properties.

Graphical abstract: The hitchhiker's guide to dynamic ion–solvent clustering: applications in differential ion mobility spectrometry
From the themed collection: PCCP Reviews
Perspective

Time-resolved photoelectron spectroscopy: the continuing evolution of a mature technique

In this perspective, we discuss the current state of the art of time-resolved photoelectron spectroscopy to probe nonadiabatic dynamics, including ab initio approaches for its simulation and new experimental efforts.

Graphical abstract: Time-resolved photoelectron spectroscopy: the continuing evolution of a mature technique
From the themed collection: PCCP Reviews
Perspective

Velocity correlated emission of secondary clusters by a single surface impact of a polyatomic ion: a new mechanism of cluster emission and subpicosecond probing of extreme spike conditions

Velocity correlated cluster emission (VCCE) effect: all large clusters emitted from a given target following a fullerene ion impact move with nearly the same velocity. A hot moving precursor is proposed as the source of the outgoing clusters.

Graphical abstract: Velocity correlated emission of secondary clusters by a single surface impact of a polyatomic ion: a new mechanism of cluster emission and subpicosecond probing of extreme spike conditions
From the themed collection: PCCP Reviews
Open Access Perspective

Exploiting mixed conducting polymers in organic and bioelectronic devices

Mixed ionic-electronic conduction is a critical feature in a wide range of emerging electrochemical devices based on conjugated polymers exploiting transport, coupling, and charge carrier concentration modulation of both electronic and ionic charges.

Graphical abstract: Exploiting mixed conducting polymers in organic and bioelectronic devices
From the themed collection: PCCP Reviews
Perspective

Atomically thin 2D photocatalysts for boosted H2 production from the perspective of transient absorption spectroscopy

The efficiency of a 2D photocatalyst is largely dependent on the excited state charge carrier behavior at short time scale, which can be accessed and used for the betterment of the photocatalyst via only transient absorption spectroscopy.

Graphical abstract: Atomically thin 2D photocatalysts for boosted H2 production from the perspective of transient absorption spectroscopy
From the themed collection: PCCP Reviews
Perspective

Advanced cathodic free-standing interlayers for lithium–sulfur batteries: understanding, fabrication, and modification

This perspective demonstrates the novelty of the understanding, fabrication, notification and outlook of the free-standing cathodic interlayer in Li-S batteries.

Graphical abstract: Advanced cathodic free-standing interlayers for lithium–sulfur batteries: understanding, fabrication, and modification
From the themed collection: PCCP Reviews
Open Access Perspective

The evolution of paramagnetic NMR as a tool in structural biology

Paramagnetic NMR observables provide accurate long-range structural information and act as a loupe on the metal coordination site.

Graphical abstract: The evolution of paramagnetic NMR as a tool in structural biology
From the themed collection: PCCP Reviews
Open Access Perspective

Atom–surface scattering in the classical multiphonon regime

Many experiments that utilize beams of incident atoms colliding with surfaces as a probe of surface properties are carried out at large energies, high temperatures and with large mass atoms.

Graphical abstract: Atom–surface scattering in the classical multiphonon regime
From the themed collection: PCCP Reviews
Perspective

Grazing incidence fast atom and molecule diffraction: theoretical challenges

In this article, we review the theoretical methods used to simulate and analyze grazing-incidence fast atom and molecule diffraction, focusing on their weaknesses and strengths, as well as the theoretical challenges that still need to be addressed.

Graphical abstract: Grazing incidence fast atom and molecule diffraction: theoretical challenges
From the themed collection: PCCP Reviews
Perspective

Computational vibrational spectroscopy of molecule–surface interactions: what is still difficult and what can be done about it

Anharmonic effects are important in adsorbed molecules even as harmonic calculations continue to dominate computed vibrational spectra in applications. We consider perspectives of application of anharmonic methods to adsorbed molecules.

Graphical abstract: Computational vibrational spectroscopy of molecule–surface interactions: what is still difficult and what can be done about it
From the themed collection: PCCP Reviews
Perspective

Supraballs as spherical solid 3D superlattices of hydrophobic nanocrystals dispersed in water: nanoarchitectonics and properties

Nanoheaters: FCC solid spherical nanocrystal assemblies either dispersed in solution or internalized in tumor cells.

Graphical abstract: Supraballs as spherical solid 3D superlattices of hydrophobic nanocrystals dispersed in water: nanoarchitectonics and properties
From the themed collection: PCCP Reviews
Perspective

Ab initio calculation of X-ray and related core-level spectroscopies: Green's function approaches

Green's function approaches facilitate efficient and accurate calculations of X-ray spectra that include key many-body effects.

Graphical abstract: Ab initio calculation of X-ray and related core-level spectroscopies: Green's function approaches
From the themed collection: PCCP Reviews
Open Access Perspective

Photoionization of the aqueous phase: clusters, droplets and liquid jets

This perspective article reviews specific challenges associated with photoemission spectroscopy of bulk liquid water, aqueous solutions, water droplets and water clusters.

Graphical abstract: Photoionization of the aqueous phase: clusters, droplets and liquid jets
From the themed collection: PCCP Reviews
Perspective

Current understanding and insights towards protein stabilization and activation in deep eutectic solvents as sustainable solvent media

Deep eutectic solvents (DESs) have emerged as a new class of green, designer and biocompatible solvents, an alternative to conventional organic solvents and ionic liquids (ILs) which are comparatively toxic and non-biodegradable.

Graphical abstract: Current understanding and insights towards protein stabilization and activation in deep eutectic solvents as sustainable solvent media
From the themed collection: PCCP Reviews
Perspective

Advances in the OCEAN-3 spectroscopy package

An overview of the OCEAN code for calculating near-edge X-ray spectroscopy, including X-ray absorption and resonant inelastic X-ray scattering, using the Bethe-Salpeter equation approach.

Graphical abstract: Advances in the ocean-3 spectroscopy package
From the themed collection: PCCP Reviews
Open Access Perspective

Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn–Sham potential, atoms as thermodynamic open systems, and other (mis)conceptions of the density functional theory of electrons in molecules

Objections are raised against the straight-line behavior of the energy for fractional electron number and its basis in thermodynamical (grand canonical ensemble) considerations. It is not “the exact DFT for noninteger electron systems”.

Graphical abstract: Chemical potential, derivative discontinuity, fractional electrons, jump of the Kohn–Sham potential, atoms as thermodynamic open systems, and other (mis)conceptions of the density functional theory of electrons in molecules
From the themed collection: PCCP Reviews
Open Access Perspective

Understanding specific ion effects and the Hofmeister series

This perspective reviews the historical explanations for specific ion effects, and explores the frontiers of the field before summarising its challenges and opportunities.

Graphical abstract: Understanding specific ion effects and the Hofmeister series
From the themed collection: PCCP Reviews
Open Access Perspective

Quantitative molecular simulations

All-atom simulations can provide molecular-level insights into the dynamics of gas-phase, condensed-phase and surface processes.

Graphical abstract: Quantitative molecular simulations
From the themed collection: PCCP Reviews
Perspective

On surface chemical reactions of free-base and titanyl porphyrins with r-TiO2(110): a unified picture

Free-base porphyrins on TiO2(110) anchor to Obr rows, where they capture diluted hydrogen underneath and favour outdiffusion of Ti interstitials by self-metalation; Ti metalated species may also capture oxygen from hydroxyl adsorbates on Ti5f rows.

Graphical abstract: On surface chemical reactions of free-base and titanyl porphyrins with r-TiO2(110): a unified picture
From the themed collection: PCCP Reviews
Open Access Perspective

Setting up the HyDRA blind challenge for the microhydration of organic molecules

The first theory blind challenge addressing the effect of microsolvation on water vibrations is launched.

Graphical abstract: Setting up the HyDRA blind challenge for the microhydration of organic molecules
From the themed collection: PCCP Reviews
Perspective

Laser pulses into bullets: tabletop shock experiments

A tabletop pulsed laser can launch a hypervelocity flyer plate to create high temperatures and pressures in a nanosecond in an array of solid or liquid samples.

Graphical abstract: Laser pulses into bullets: tabletop shock experiments
From the themed collection: PCCP Reviews
Perspective

Multiscale computational investigations of the translesion synthesis bypass of tobacco-derived DNA adducts: critical insights that complement experimental biochemical studies

Computational modelling complements experimental biochemical studies on DNA adduct mutagenicity by providing structural insights for a diverse set of lesions resulting from tobacco products.

Graphical abstract: Multiscale computational investigations of the translesion synthesis bypass of tobacco-derived DNA adducts: critical insights that complement experimental biochemical studies
From the themed collection: PCCP Reviews
Perspective

Reaction dynamics within a cluster environment

This perspective article reviews experimental and theoretical works where rare gas clusters and helium nanodroplets are used as a nanoreactor to investigate chemical dynamics in a solvent environment.

Graphical abstract: Reaction dynamics within a cluster environment
From the themed collection: PCCP Reviews
Perspective

Small-molecule ambipolar transistors

Small-molecule materials showing ambipolar transistor properties are reviewed.

Graphical abstract: Small-molecule ambipolar transistors
From the themed collection: PCCP Reviews
Open Access Perspective

Zooming in on the initial steps of catalytic NO reduction using metal clusters

The study of reactions relevant to heterogeneous catalysis on metal clusters with full control over the number of constituent atoms and elemental composition can lead to a detailed insight into the interactions governing catalytic functionality.

Graphical abstract: Zooming in on the initial steps of catalytic NO reduction using metal clusters
From the themed collection: 2022 PCCP HOT Articles
Open Access Perspective

Metal-nanocluster science and technology: my personal history and outlook

This personal account describes my motivation for each previous subject on metal nanoclusters, what type of research I want to perform, and how I consider the outlook of the field.

Graphical abstract: Metal-nanocluster science and technology: my personal history and outlook
From the themed collection: PCCP Reviews
Perspective

Electromagnetic bioeffects: a multiscale molecular simulation perspective

We summarise methodologies, challenges and opportunities for theoretical modelling to advance current understanding of electromagnetic bioeffects for biomedicine and industry.

Graphical abstract: Electromagnetic bioeffects: a multiscale molecular simulation perspective
From the themed collection: 2022 PCCP HOT Articles
Perspective

Electron diffraction as a structure tool for charged and neutral nanoclusters formed in superfluid helium droplets

Electron diffraction of clusters doped in superfluid helium droplets is an in situ technique for cluster synthesis and atomic structure determination. Both neutral and ionic nanoclusters can be investigated with proper care of the helium background.

Graphical abstract: Electron diffraction as a structure tool for charged and neutral nanoclusters formed in superfluid helium droplets
From the themed collection: PCCP Reviews
Perspective

Multi-resolution simulation of DNA transport through large synthetic nanostructures

A new combination of coarse-grained modeling and finite element calculations enable rapid and accurate characterization of DNA transport through nanostructures of diverse geometries.

Graphical abstract: Multi-resolution simulation of DNA transport through large synthetic nanostructures
From the themed collection: 2022 PCCP HOT Articles
Perspective

Palladium clusters, free and supported on surfaces, and their applications in hydrogen storage

Palladium clusters enhance the hydrogen storage of nanoporous carbons.

Graphical abstract: Palladium clusters, free and supported on surfaces, and their applications in hydrogen storage
From the themed collection: 2022 PCCP HOT Articles
Perspective

Photoelectron spectroscopy in molecular physical chemistry

Photoelectron spectroscopy has evolved into a powerful tool for physical chemistry and molecular physics. Some recent examples are highlighted in this perspective.

Graphical abstract: Photoelectron spectroscopy in molecular physical chemistry
Review Article

Recent advances in dendrite-free lithium metal anodes for high-performance batteries

This review provides an overview of the significant progresses that occur on lithium metal anodes for lithium metal batteries. Some modification strategies and in situ characterization approaches are discussed.

Graphical abstract: Recent advances in dendrite-free lithium metal anodes for high-performance batteries
From the themed collection: PCCP Reviews
Review Article

Perspective on interface engineering for capacitive energy storage polymer nanodielectrics

Polymer nanodielectrics with high breakdown strength (Eb), high energy density (Ue) and low energy loss have great potential to be used as capacitive energy storage materials of high-voltage film capacitors in modern electrical and electronic equipment, such as smart grids, new energy vehicles and pulse powered weapons.

Graphical abstract: Perspective on interface engineering for capacitive energy storage polymer nanodielectrics
From the themed collection: PCCP Reviews
Review Article

Theoretical study of macrocyclic host molecules: from supramolecular recognition to self-assembly

In this review, we take heteroatom-bridged heteroaromatic calixarene, cucurbituril and cyclodextrin as examples, and summarize the recent progress in the molecular recognition and self-assembly of macrocyclic host molecules by multiscale modelling.

Graphical abstract: Theoretical study of macrocyclic host molecules: from supramolecular recognition to self-assembly
From the themed collection: PCCP Reviews
Open Access Review Article

Exploring the materials space in the smallest particle size range: from heterogeneous catalysis to electrocatalysis and photocatalysis

Minireview on ultrasmall subnanometer clusters driving chemical transformations in heterogeneous catalysis, electrocatalysis and photocatalysis.

Graphical abstract: Exploring the materials space in the smallest particle size range: from heterogeneous catalysis to electrocatalysis and photocatalysis
Review Article

Violations to the principle of least motion: the shortest path is not always the fastest

The shortest reaction path is not always that of lowest activation energy.

Graphical abstract: Violations to the principle of least motion: the shortest path is not always the fastest
From the themed collection: PCCP Reviews
Tutorial Review

Infrared spectroscopic monitoring of solid-state processes

We put a spotlight on IR spectroscopic investigations in materials science by providing a critical insight into the state of the art, covering both fundamental aspects, examples of its utilisation, and current challenges and perspectives focusing on the solid state.

Graphical abstract: Infrared spectroscopic monitoring of solid-state processes
From the themed collection: PCCP Reviews
Tutorial Review

Designing 3d metal oxides: selecting optimal density functionals for strongly correlated materials

First-row TMOs have remarkable properties that are appealing in materials design for technological applications. Their electronic structure can be modelled with DFT, but this requires careful considerations due to strong correlation effects of 3d orbitals.

Graphical abstract: Designing 3d metal oxides: selecting optimal density functionals for strongly correlated materials
From the themed collection: PCCP Reviews
Tutorial Review

Multiscale molecular modelling: from electronic structure to dynamics of nanosystems and beyond

This tutorial review provides an introduction to multiscale modelling of complex chemical, physical and biological processes through case studies, aimed at beginning researchers and more senior colleagues who are changing direction to focus on multiscale aspects of their research.

Graphical abstract: Multiscale molecular modelling: from electronic structure to dynamics of nanosystems and beyond
From the themed collection: PCCP Reviews
Communication

Mesoporous TiO2 layer suppresses ion accumulation in perovskite solar cells

The TiO2-nanoparticle scaffold suppresses ion accumulation in mesoporous perovskite solar cells by reducing the electrostatic interaction between the conductive substrate and the perovskite active layer.

Graphical abstract: Mesoporous TiO2 layer suppresses ion accumulation in perovskite solar cells
From the themed collection: 2022 PCCP HOT Articles
Communication

Design and applications of water irradiation devoid RF pulses for ultra-high field biomolecular NMR spectroscopy

Water devoid RF pulses designed by an evolutionary algorithm and AI improve solvent suppression and increase the NMR spectra sensitivity.

Graphical abstract: Design and applications of water irradiation devoid RF pulses for ultra-high field biomolecular NMR spectroscopy
From the themed collection: 2022 PCCP HOT Articles
Open Access Communication

Transition between growth of dense and porous films: theory of dual-layer SEI

The film-growth model predicts a morphology-driven dual-layer structure due to slowing down of electron diffusion through the SEI.

Graphical abstract: Transition between growth of dense and porous films: theory of dual-layer SEI
From the themed collection: 2022 PCCP HOT Articles
Open Access Communication

Variation of bending rigidity with material density: bilayer silica with nanoscale holes

Helium atom scattering experiments on a “holey” silica bilayer film reveal that the bending rigidity of the material, extracted from phonon dispersion curves, decreases with decreasing material density.

Graphical abstract: Variation of bending rigidity with material density: bilayer silica with nanoscale holes
From the themed collection: 2022 PCCP HOT Articles
Communication

B96: a complete core–shell structure with high symmetry

A complete core–shell B96 is highly symmetric (Th) and stable, and exhibits a superatomic electronic configuration and spherical aromaticity.

Graphical abstract: B96: a complete core–shell structure with high symmetry
From the themed collection: 2022 PCCP HOT Articles
Open Access Communication

Nucleophilicity of the boron atom in compounds R–B, (R = F, Cl, Br, I, CN, NC, CH3, SiH3, CF3, H): a new look at the inductive effects of the group R

Nucleophilicities NR–B of molecules R–B (R = F, Cl, Br, I, CN, NC, CH3, SiH3, CF3, H) are determined from the equilibrium dissociation energies De of 70 hydrogen-bonded complexes R–B⋯HX (X = F, Cl, Br, I, HCN, HCCH, HCP).

Graphical abstract: Nucleophilicity of the boron atom in compounds R–B, (R = F, Cl, Br, I, CN, NC, CH3, SiH3, CF3, H): a new look at the inductive effects of the group R
From the themed collection: 2022 PCCP HOT Articles
Communication

Stepwise dissociation of ion pairs by water molecules: cation-dependent separation mechanisms between carboxylate and alkali-earth metal ions

The first steps of ion dissociation in microhydrated H2-tagged ion pairs (Ca2+, AcO)(H2O)n=0–8 and (Ba2+, AcO)(H2O)n=0–5 are revealed by IR photodissociation laser spectroscopy and DFT-D frequency calculations.

Graphical abstract: Stepwise dissociation of ion pairs by water molecules: cation-dependent separation mechanisms between carboxylate and alkali-earth metal ions
From the themed collection: 2022 PCCP HOT Articles
Communication

A straightforward method to quantify the electron-delocalizing ability of π-conjugated molecules

The inter-fragment delocalization index (IFDI) is introduced as a simple, easy-to-use method for quantifying electronic delocalization in molecular wires and oligomers.

Graphical abstract: A straightforward method to quantify the electron-delocalizing ability of π-conjugated molecules
From the themed collection: 2022 PCCP HOT Articles
Communication

Biphenylene monolayer: a novel nonbenzenoid carbon allotrope with potential application as an anode material for high-performance sodium-ion batteries

Biphenylene monolayer, a novel carbon allotrope of metallic character, is a promising anode material for high-performance sodium-ion batteries.

Graphical abstract: Biphenylene monolayer: a novel nonbenzenoid carbon allotrope with potential application as an anode material for high-performance sodium-ion batteries
From the themed collection: 2022 PCCP HOT Articles
Communication

On the atomic structure of two-dimensional materials with Janus structures

Difference in the lengths of metal–S and metal–Se bonds and contribution from configurational entropy destabilise Janus-structures and make energetically favorable disordered configurations.

Graphical abstract: On the atomic structure of two-dimensional materials with Janus structures
From the themed collection: 2022 PCCP HOT Articles
Open Access Communication

A one-dimensional high-order commensurate phase of tilted molecules

We report on the formation of a quasi-1D high-order commensurate (HOC) structure of dihydro-tetraazapentacene (DHTAP) molecules on a Cu(110)–(2 × 1)O surface and its stabilization through internal degrees of freedoms, namely the molecular tilt.

Graphical abstract: A one-dimensional high-order commensurate phase of tilted molecules
From the themed collection: 2022 PCCP HOT Articles
Open Access Communication

Non-intersecting ring currents in [12]infinitene

The aromaticity of the newly synthesized [12]infinitene is addressed via analysis of the magnetically induced current density and the induced magnetic field.

Graphical abstract: Non-intersecting ring currents in [12]infinitene
From the themed collection: 2022 PCCP HOT Articles
Communication

Poisoning density functional theory with benchmark sets of difficult systems

“Poison sets” introduced in this work specifically target failures of density functional approximations. They thereby offer insights into hard computational chemistry problems via novel benchmarking strategies.

Graphical abstract: Poisoning density functional theory with benchmark sets of difficult systems
From the themed collection: 2022 PCCP HOT Articles
Communication

Direct atomic-scale imaging of a screw dislocation core structure in inorganic halide perovskites

Screw dislocation core structures are characterized with helicoid structures at atomic resolution along a viewing direction perpendicular to the dislocation lines and the screw dislocation line locates at a plane containing Cs and Br atoms in orthorhombic CsBrBr3.

Graphical abstract: Direct atomic-scale imaging of a screw dislocation core structure in inorganic halide perovskites
From the themed collection: 2022 PCCP HOT Articles
Open Access Communication

Collision-assisted stripping for determination of microsolvation-dependent protonation sites in hydrated clusters by cryogenic ion trap infrared spectroscopy: the case of benzocaineH+(H2O)n

Protonation sites in hydrated clusters can be clearly determined by CAS-IRPD (collision-assisted stripping infrared photodissociation) spectroscopy as shown for the example of hydrated protonated benzocaine.

Graphical abstract: Collision-assisted stripping for determination of microsolvation-dependent protonation sites in hydrated clusters by cryogenic ion trap infrared spectroscopy: the case of benzocaineH+(H2O)n
From the themed collection: 2022 PCCP HOT Articles
Communication

Is ethaline a deep eutectic solvent?

The ethaline composition lies in the ChCl-saturated region of the phase diagram which explains why ChCl precipitates in this solvent.

Graphical abstract: Is ethaline a deep eutectic solvent?
From the themed collection: 2022 PCCP HOT Articles
Communication

Hourglass Weyl and Dirac nodal line phonons, and drumhead-like and torus phonon surface states in orthorhombic-type KCuS

Hourglass Weyl nodal line phonons and Dirac nodal line phonons coexist in the phonon dispersion of a single material KCuS.

Graphical abstract: Hourglass Weyl and Dirac nodal line phonons, and drumhead-like and torus phonon surface states in orthorhombic-type KCuS
From the themed collection: 2022 PCCP HOT Articles
Communication

Oxidative evolution of Z/E-diaminotetraphenylethylene

Z/E-Diaminotetraphenylethylene molecules suffer primarily from oxidative evolution rather than recognized isomerization.

Graphical abstract: Oxidative evolution of Z/E-diaminotetraphenylethylene
From the themed collection: 2022 PCCP HOT Articles
Paper

Quantum anomalous Hall effect in germanene by proximity coupling to a semiconducting ferromagnetic substrate NiI2

A model Ge/NiI2 van der Waals heterostructure for topological field transistor devices is reported.

Graphical abstract: Quantum anomalous Hall effect in germanene by proximity coupling to a semiconducting ferromagnetic substrate NiI2
From the themed collection: 2022 PCCP HOT Articles
Open Access Paper

Investigating the abnormal conductivity behaviour of divalent cations in low dielectric constant tetraglyme-based electrolytes

The solvation structure and ionic conductivity of Ca(TFSI)2/tetraglyme solutions were studied using a combination of experimental and theoretical approaches. A higher fraction of free ions was detected in solutions with higher molar concentrations.

Graphical abstract: Investigating the abnormal conductivity behaviour of divalent cations in low dielectric constant tetraglyme-based electrolytes
From the themed collection: 2022 PCCP HOT Articles
Open Access Paper

Enhanced elastic scattering of He2 and He3 from solids by multiple-edge diffraction

We report on a method of enhanced elastic and coherent reflection of 4He2 and 4He3 from a micro-structured solid surface under grazing incidence conditions.

Graphical abstract: Enhanced elastic scattering of He2 and He3 from solids by multiple-edge diffraction
Paper

Modulating the Schottky barrier of MXenes/2D SiC contacts via functional groups and biaxial strain: a first-principles study

2D MXene Ti3C2T2 (T=F, O, OH) are employed to serve as electrode for 2D SiC through van der Waals interaction. The Schottky barrier height of contacts can be tuned by changing the functional T group of Ti3C2T2 and applying biaxial strain.

Graphical abstract: Modulating the Schottky barrier of MXenes/2D SiC contacts via functional groups and biaxial strain: a first-principles study
From the themed collection: 2022 PCCP HOT Articles
Open Access Paper

H atom scattering from W(110): A benchmark for molecular dynamics with electronic friction.

Molecular dynamics with electronic friction (MDEF) at the level of the local density friction approximation (LDFA) has been applied to describe electronically non-adiabatic energy transfer accompanying H atom collisions with many solid metal surfaces.

Graphical abstract: H atom scattering from W(110): A benchmark for molecular dynamics with electronic friction.
From the themed collection: 2022 PCCP HOT Articles
Paper

Magnetism and interlayer bonding in pores of Bernal-stacked hexagonal boron nitride

High-energy electron beam creates triangular pores in h-BN. We report the interlayer bonding and electronic structure of nested pores in AB-stacked h-BN, important for applications like DNA sequencing.

Graphical abstract: Magnetism and interlayer bonding in pores of Bernal-stacked hexagonal boron nitride
From the themed collection: 2022 PCCP HOT Articles
Open Access Paper

Magnetic exchange and valence delocalization in a mixed valence [Fe2+Fe3+Te2]+ complex: insights from theory and interpretations of magnetic and spectroscopic data

A mixed valence tellurium bridged Fe(II)–Fe(III) complex was studied using correlated ab initio methods. Spectroscopic and magnetic properties have been rationalized considering coupling between spins and vibrations.

Graphical abstract: Magnetic exchange and valence delocalization in a mixed valence [Fe2+Fe3+Te2]+ complex: insights from theory and interpretations of magnetic and spectroscopic data
Paper

Mutual effects between single-stranded DNA conformation and Na+–Mg2+ ion competition in mixed salt solutions

Based on the Langevin dynamics simulations of the ssDNA-Na+/Mg2+ systems, we reported the quantitative dependence of both the binding fractions of the excess ions and radii of gyration of ssDNA on ion concentrations.

Graphical abstract: Mutual effects between single-stranded DNA conformation and Na+–Mg2+ ion competition in mixed salt solutions
From the themed collection: 2022 PCCP HOT Articles
Paper

Revisiting the K-edge X-ray absorption fine structure of Si, Ge–Si alloys, and the isoelectronic series: CuBr, ZnSe, GaAs, and Ge

Extended X-ray absorption fine structure (EXAFS) has evolved into an unprecedented local-structure technique that is routinely used to study materials’ problems in the biological, chemical, and physical sciences.

Graphical abstract: Revisiting the K-edge X-ray absorption fine structure of Si, Ge–Si alloys, and the isoelectronic series: CuBr, ZnSe, GaAs, and Ge
Paper

Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach

A proper treatment of orbital relaxation and correlation, while addressing spin contamination and the shortcomings of the CVS, allows ΔCCSD to reach errors smaller than 0.5 eV compared to experimental X-ray absorption excitation energies.

Graphical abstract: Accurate core excitation and ionization energies from a state-specific coupled-cluster singles and doubles approach
Paper

Modulating the intersystem crossing mechanism of anthracene carboxyimide-based photosensitizers via structural adjustments and application as a potent photodynamic therapeutic reagent

ISC mechanism and triplet state properties of anthracene carboxyimide (ACI) were successfully tuned. High triplet yield (ΦΔ = 99%) and long-lived triplet state (τT = 122 μs) was accessed in ACI dyad and application as PDT reagent was explored.

Graphical abstract: Modulating the intersystem crossing mechanism of anthracene carboxyimide-based photosensitizers via structural adjustments and application as a potent photodynamic therapeutic reagent
From the themed collection: 2022 PCCP HOT Articles
384 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 of the 2022 articles highlighted as HOT by our Editors and Referees. Congratulations to all those featured!

Spotlight

Advertisements