Themed collection 2023 PCCP HOT Articles

514 items - Showing page 1 of 8
Perspective

Unraveling the ultrafast dynamics of thermal-energy chemical reactions

We discuss how one can initiate, image, and disentangle the ultrafast elementary steps of thermal-energy chemical dynamics, building on advances in controlling molecules, producing ultrashort mid-infrared pulses, and frontier imaging techniques.

Graphical abstract: Unraveling the ultrafast dynamics of thermal-energy chemical reactions
From the themed collection: 2024 PCCP Reviews
Open Access Perspective

Understanding the “Berg limit”: the 65° contact angle as the universal adhesion threshold of biomatter

Surface phenomena in aqueous environments such as long-range hydrophobic attraction, macromolecular adhesion, and even biofouling are predominantly influenced by a fundamental parameter—the water contact angle.

Graphical abstract: Understanding the “Berg limit”: the 65° contact angle as the universal adhesion threshold of biomatter
From the themed collection: 2023 PCCP Reviews
Open Access Perspective

Combining experiment and energy landscapes to explore anaerobic heme breakdown in multifunctional hemoproteins

Energy landscape theory can supplement standard biophysical techniques to investigate anaerobic heme breakdown across a family of hemoproteins.

Graphical abstract: Combining experiment and energy landscapes to explore anaerobic heme breakdown in multifunctional hemoproteins
From the themed collection: 2024 PCCP Reviews
Perspective

Multiscale simulation of fluids: coupling molecular and continuum

Coupling of molecular dynamics and computational fluid dynamics methods.

Graphical abstract: Multiscale simulation of fluids: coupling molecular and continuum
From the themed collection: 2023 PCCP Reviews
Perspective

Quantum control of field-free molecular orientation

This perspective offers valuable insights into the methods and techniques utilized to accomplish field-free molecular orientation. It also highlights the recent advancements in the precise control of molecular orientation at ultracold temperatures.

Graphical abstract: Quantum control of field-free molecular orientation
From the themed collection: 2023 PCCP Reviews
Open Access Perspective

Theory and modeling of light-matter interactions in chemistry: current and future

Light-matter interaction provides rich strategies to manipulate chemistry via different mechanisms.

Graphical abstract: Theory and modeling of light-matter interactions in chemistry: current and future
From the themed collection: 2023 PCCP Reviews
Perspective

Benchmarks for transition metal spin-state energetics: why and how to employ experimental reference data?

Experimental data provide reliable benchmarks for computed spin-state energetics.

Graphical abstract: Benchmarks for transition metal spin-state energetics: why and how to employ experimental reference data?
From the themed collection: 2023 PCCP Reviews
Perspective

Vibrational circular dichroism spectroscopy in the C–D, X[triple bond, length as m-dash]Y, and X[double bond, length as m-dash]Y[double bond, length as m-dash]Z stretching region

VCD spectroscopy in the 1900–2400 cm−1 region has less often been studied. This article briefly summarises VCD studies in this spectral region and discusses the properties of 1900–2400 cm−1 chromophores.

Graphical abstract: Vibrational circular dichroism spectroscopy in the C–D, X [[triple bond, length as m-dash]] Y, and X [[double bond, length as m-dash]] Y [[double bond, length as m-dash]] Z stretching region
From the themed collection: 2023 PCCP Reviews
Open Access Perspective

Electronic current densities and origin-independent property densities induced by optical fields

Origin-independent electric dipole polarizability and specific rotation power densities permit visualizing the molecular domains which provide the major contributions to dipole electric polarizability and optical rotation.

Graphical abstract: Electronic current densities and origin-independent property densities induced by optical fields
From the themed collection: 2023 PCCP Reviews
Open Access Perspective

From materials to clinical use: advances in 3D-printed scaffolds for cartilage tissue engineering

In this perspective, we evaluate CTE scaffolds manufactured using different biomaterials from the perspective of 3D printing strategies combined with their clinical use. The bionic structure and special functional designs are also discussed.

Graphical abstract: From materials to clinical use: advances in 3D-printed scaffolds for cartilage tissue engineering
From the themed collection: 2023 PCCP Reviews
Open Access Perspective

The role of small molecular cations in the chemical flow of the interstellar environments

Formation and destruction channels for HeH+ are superimposed on this image depicting NGC 7027, or the “Jewel Bug” nebula, where it has been detected recently. Image by NASA, ESA, and J. Kastner (RIT).

Graphical abstract: The role of small molecular cations in the chemical flow of the interstellar environments
From the themed collection: 2023 PCCP Reviews
Perspective

Cold collisions of hot molecules

Stimulated emission pumping is combined with imaging to study inelastic collisions of highly vibrationally excited NO down to 2 K. Results are compared to quantum close-coupling calculations on high-level potential energy surfaces.

Graphical abstract: Cold collisions of hot molecules
From the themed collection: 2023 PCCP Reviews
Perspective

Multicompartment colloid systems with lipid and polymer membranes for biomedical applications

Multicompartment structures can act as multifunctional systems and provide simultaneous delivery of drugs and diagnostic agents of different types.

Graphical abstract: Multicompartment colloid systems with lipid and polymer membranes for biomedical applications
From the themed collection: 2023 PCCP Reviews
Perspective

Schottky-barrier-free plasmonic photocatalysts

Schottky-barrier-free plasmonic photocatalysts are proposed for high-performance photocatalysis. They are made of degenerately doped semiconductors, possess strong plasmon resonance, and exhibit broadband light absorption for solar energy harvesting.

Graphical abstract: Schottky-barrier-free plasmonic photocatalysts
From the themed collection: 2023 PCCP Reviews
Perspective

Chirality induction and amplification in supramolecular systems exhibiting vibrational optical activity

This perspective review discusses up-to-date studies focusing on applications of vibrational optical activity (VOA) to analyse supramolecular, mostly biogenic, systems showing induction and amplification of chirality.

Graphical abstract: Chirality induction and amplification in supramolecular systems exhibiting vibrational optical activity
From the themed collection: 2023 PCCP Reviews
Perspective

Organic compounds for solid state luminescence enhancement/aggregation induced emission: a theoretical perspective

In this perspective, we discuss some major aspects of the current theoretical understanding of solid-state enhanced luminescence (SLE) and we outline a set of general characteristics that many materials expressing this behaviour share.

Graphical abstract: Organic compounds for solid state luminescence enhancement/aggregation induced emission: a theoretical perspective
Perspective

Recent advances in the anti-counterfeiting applications of long persistent phosphors

To prevent counterfeiting, various luminescent anti-counterfeiting strategies, including multicolor, orthogonal, dynamic, and stimulus-response luminescence, are employed using long persistent phosphors.using long persistent phosphors.

Graphical abstract: Recent advances in the anti-counterfeiting applications of long persistent phosphors
From the themed collection: 2023 PCCP Reviews
Perspective

Influence of N-introduction on the electronic structure and properties of polyacenes: experiment and quantum chemistry in concert

While N-substitution of C–H in polycyclic aromatic hydrocarbons is often seen as a simple isosteric replacement, we could demonstrate it does have a strong influence on the electronic structure and the resulting properties.

Graphical abstract: Influence of N-introduction on the electronic structure and properties of polyacenes: experiment and quantum chemistry in concert
From the themed collection: 2023 PCCP Reviews
Open Access Perspective

Molecular photodissociation dynamics revealed by Coulomb explosion imaging

This Perspective illustrates the growing use of ultrafast laser induced Coulomb explosion imaging methods for tracking time-evolving molecular structures and advancing understanding of gas phase molecular fragmentation processes.

Graphical abstract: Molecular photodissociation dynamics revealed by Coulomb explosion imaging
Open Access Perspective

The current status in computational exploration of Pt(IV) prodrug activation by reduction

This perspective focuses on computational studies for the reduction mechanism of octahedral PtIV complexes to afford the active PtII species. All the plausible pathways depending on specific axial leaving ligands and reducing agents were addressed.

Graphical abstract: The current status in computational exploration of Pt(iv) prodrug activation by reduction
From the themed collection: 2023 PCCP Reviews
Open Access Perspective

The position operator problem in periodic calculations with an emphasis on theoretical spectroscopy

In this article, we present the challenges that arise when carrying out spectroscopic simulations within periodic boundary conditions.

Graphical abstract: The position operator problem in periodic calculations with an emphasis on theoretical spectroscopy
From the themed collection: 2023 PCCP Reviews
Open Access Perspective

Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design

Metadynamics simulations (validated against affinity measurements), along with experimental structural information, are instrumental in identifying the poses of ligands on protein surfaces, supporting drug-design campaigns.

Graphical abstract: Metadynamics simulations of ligands binding to protein surfaces: a novel tool for rational drug design
From the themed collection: 2023 PCCP Reviews
Perspective

Perspective on high-temperature surface oxygen exchange in a porous mixed ionic-electronic conductor for solid oxide cells

Possible rate-limiting steps of oxygen reduction reaction for porous materials at various temperatures by comparing oxygen consumption fluxes (Js) and oxygen supply fluxes (Jg).

Graphical abstract: Perspective on high-temperature surface oxygen exchange in a porous mixed ionic-electronic conductor for solid oxide cells
From the themed collection: 2023 PCCP Reviews
Perspective

The relevance of short peptides for an understanding of unfolded and intrinsically disordered proteins

The structure analysis of short peptides in solution produce Ramachandran plots reflecting the structural propensities of amino acid residues.

Graphical abstract: The relevance of short peptides for an understanding of unfolded and intrinsically disordered proteins
From the themed collection: 2023 PCCP Reviews
Perspective

In- and Ga-oxo clusters/hydrides in zeolites: speciation and catalysis for light-alkane activations/transformations

In and Ga-oxo clusters/hydrides in zeolites active for partial methane oxidation/selective ethane dehydrogenation were comprehensively studied by a combination of experimental and theoretical investigations.

Graphical abstract: In- and Ga-oxo clusters/hydrides in zeolites: speciation and catalysis for light-alkane activations/transformations
From the themed collection: 2023 PCCP Reviews
Open Access Perspective

Bridging the gas and condensed phases for metal-atom encapsulating silicon- and germanium-cage superatoms: electrical properties of assembled superatoms

With the development of nanocluster (NC) synthesis methods in the gas phase, atomically precise NCs composed of a finite number of metal and semiconductor atoms have emerged.

Graphical abstract: Bridging the gas and condensed phases for metal-atom encapsulating silicon- and germanium-cage superatoms: electrical properties of assembled superatoms
From the themed collection: 2023 PCCP Reviews
Open Access Perspective

Surface hopping modeling of charge and energy transfer in active environments

An active environment changes the photophysics of an excited chromophore. Surface hopping simulations are crucial to understanding how.

Graphical abstract: Surface hopping modeling of charge and energy transfer in active environments
From the themed collection: 2023 PCCP Reviews
Open Access Perspective

2D noble metals: growth peculiarities and prospects for hydrogen evolution reaction catalysis

This paper highlights the prospects of two-dimensional (2D) noble metals as promising catalytic materials for water splitting.

Graphical abstract: 2D noble metals: growth peculiarities and prospects for hydrogen evolution reaction catalysis
From the themed collection: 2023 PCCP Reviews
Perspective

Reorganization energy of electron transfer

The theory of electron transfer reactions establishes the conceptual foundation for redox solution chemistry, electrochemistry, and bioenergetics.

Graphical abstract: Reorganization energy of electron transfer
From the themed collection: 2023 PCCP Reviews
Open Access Perspective

Towards de novo design of transmembrane α-helical assemblies using structural modelling and molecular dynamics simulation

This review discusses a potential new approach to de novo design of membrane proteins aided by advanced molecular dynamics simulations.

Graphical abstract: Towards de novo design of transmembrane α-helical assemblies using structural modelling and molecular dynamics simulation
From the themed collection: 2023 PCCP Reviews
Perspective

Recent advances in quantum theory on ro-vibrationally inelastic scattering

This perspective reviews the recent advances in the time-independent approach to quantum mechanical characterization of ro-vibrationally inelastic scattering for tetratomic systems.

Graphical abstract: Recent advances in quantum theory on ro-vibrationally inelastic scattering
From the themed collection: 2023 PCCP Reviews
Open Access Review Article

Effect of polymer addition on the phase behavior of oil–water–surfactant systems of Winsor III type

Ternary oil–water–surfactant systems can give rise to an O/W microemulsion in equilibrium with excess oil, a W/O microemulsion in equilibrium with excess water, or a bicontinuous microemulsion in equilibrium with excess oil and water.

Graphical abstract: Effect of polymer addition on the phase behavior of oil–water–surfactant systems of Winsor III type
From the themed collection: PCCP 25th Anniversary Issue
Review Article

The effects of water, substrate, and intermediate adsorption on the photocatalytic decomposition of air pollutants over nano-TiO2 photocatalysts

The progress and challenges in the experimental and theoretical studies to explore the effects of water, substrate, and intermediate adsorption over nano-TiO2 photocatalysts during air treatment are comprehensively summarized and discussed.

Graphical abstract: The effects of water, substrate, and intermediate adsorption on the photocatalytic decomposition of air pollutants over nano-TiO2 photocatalysts
From the themed collection: 2023 PCCP Reviews
Review Article

Polymer mechanochemistry: from single molecule to bulk material

Polymer mechanochemistry has experienced a renaissance over the past decades, primarily propelled by the rapid development of mechanophores and principles governing the mechanochemical transduction or material strengthening.

Graphical abstract: Polymer mechanochemistry: from single molecule to bulk material
Review Article

Wandering through quantum-mechanochemistry: from concepts to reactivity and switches

Mechanochemistry has experienced a renaissance in recent years witnessing, at the molecular level, a remarkable interplay between theory and experiment.

Graphical abstract: Wandering through quantum-mechanochemistry: from concepts to reactivity and switches
From the themed collection: 2023 PCCP Reviews
Review Article

Metal–organic framework-derived metal oxides for resistive gas sensing: a review

This review system introduces the research progress of metal–organic framework-derived metal oxides for resistive gas sensing in recent years. The introduced metal oxides are mainly categorized into 1D, 2D, and 3D.

Graphical abstract: Metal–organic framework-derived metal oxides for resistive gas sensing: a review
From the themed collection: 2023 PCCP Reviews
Review Article

Radiation effects on materials for electrochemical energy storage systems

Batteries and electrochemical capacitors (ECs) are of critical importance for applications such as electric vehicles, electric grids, and mobile devices.

Graphical abstract: Radiation effects on materials for electrochemical energy storage systems
From the themed collection: 2023 PCCP Reviews
Review Article

Precision spectroscopy of molecular hydrogen

Precision measurements on the hydrogen molecule are of fundamental importance in understanding molecular theory.

Graphical abstract: Precision spectroscopy of molecular hydrogen
From the themed collection: 2023 PCCP Reviews
Open Access Review Article

Operando studies of Mn oxide based electrocatalysts for the oxygen evolution reaction

Mn-based electrocatalysts for the oxygen evolution reaction are often studied by means of in situ and operando spectroscopic methods. Here, specific challenges for such studies are discussed and recent works are reviewed.

Graphical abstract: Operando studies of Mn oxide based electrocatalysts for the oxygen evolution reaction
From the themed collection: 2023 PCCP Reviews
Review Article

Recent advances of semiconductor photocatalysis for water pollutant treatment: mechanisms, materials and applications

Semiconductor photocatalysis has become an increasing area of interest for use in water treatment methods.

Graphical abstract: Recent advances of semiconductor photocatalysis for water pollutant treatment: mechanisms, materials and applications
From the themed collection: 2023 PCCP Reviews
Review Article

Optical spectroscopy as a tool for studying the solution chemistry of neodymium(III)

The field of lanthanide luminescence is in this review consolidated with the terminology of molecular photophysics. The optical spectra of neodymium(III) are used as the reference point and some aspects of this wonderful element are discussed.

Graphical abstract: Optical spectroscopy as a tool for studying the solution chemistry of neodymium(iii)
From the themed collection: 2023 PCCP Reviews
Open Access Review Article

The role of precursor states in the stereo-dynamics of elementary processes

The discussed processes are controlled by energy and structure of precursor (or pre-reactive) states. The ones depicted here refer to chemi-ionization reactions that can occur via direct (oxidation – red arrows) or indirect (photoionization – black arrows) mechanisms.

Graphical abstract: The role of precursor states in the stereo-dynamics of elementary processes
From the themed collection: 2023 PCCP Reviews
Review Article

Bionic structures for optimizing the design of stealth materials

Overview of bionic structure in performance optimization and structural design.

Graphical abstract: Bionic structures for optimizing the design of stealth materials
From the themed collection: 2023 PCCP Reviews
Open Access Review Article

Perspectives on weak interactions in complex materials at different length scales

Weak interactions are essential in modern research and technologies, such as nanocomposite materials, nanometer-sized quantum objects embedded in a host material or van der Waals heterostructures. Various fields address their characterisations and descriptions.

Graphical abstract: Perspectives on weak interactions in complex materials at different length scales
From the themed collection: 2023 PCCP HOT Articles
Review Article

How titanium and iron are integrated into hematite to enhance the photoelectrochemical water oxidation: a review

In this work we summarize the recent progress in Ti-based modifications in hematite photoanodes for solar water oxidation, including Ti-doping, Fe2O3/Fe2TiO5 heterostructures, TiO2 passivation layers, and Ti-containing underlayers.

Graphical abstract: How titanium and iron are integrated into hematite to enhance the photoelectrochemical water oxidation: a review
From the themed collection: 2023 PCCP Reviews
Tutorial Review

Rashba effect: a chemical physicist's approach

Understanding the mechanisms underlying the emergence of giant spin splitting (GSS) is fundamental in the pursuit of more robust strategies for designing materials with desired spin splitting.

Graphical abstract: Rashba effect: a chemical physicist's approach
From the themed collection: PCCP 25th Anniversary Issue
Open Access Tutorial Review

In silico characterization of nanoparticles

This tutorial-review article introduces and compares various ways of analyzing simulations of nanoparticle model systems. Code examples are provided via an online tutorial.

Graphical abstract: In silico characterization of nanoparticles
From the themed collection: 2023 PCCP Reviews
Open Access Tutorial Review

The computational road to reactivity scales

Reactivity scales are powerful research tools. This tutorial shows how to create and use them on the computer.

Graphical abstract: The computational road to reactivity scales
From the themed collection: 2023 PCCP Reviews
Open Access Communication

Exotic hexagonal NaCl atom-thin layer on methylammonium lead iodide perovskite: new hints for perovskite solar cells from first-principles calculations

First-principles calculations show the NaCl salt forming atomic-thin layer with hexagonal structures when adsorbed on lead halide perovskite prototype MAPI.

Graphical abstract: Exotic hexagonal NaCl atom-thin layer on methylammonium lead iodide perovskite: new hints for perovskite solar cells from first-principles calculations
From the themed collection: 2023 PCCP HOT Articles
Open Access Communication

The light-dependent pseudo-capacitive charging of conjugated polymer nanoparticles coupled with the depolarization of the neuronal membrane

We introduce the mechanism underlying visual restoration in blind animal models of retinitis pigmentosa using semiconductive polymeric nanoparticles. The role of the interface of the nanoparticle with the cell membrane is highlighted.

Graphical abstract: The light-dependent pseudo-capacitive charging of conjugated polymer nanoparticles coupled with the depolarization of the neuronal membrane
From the themed collection: 2023 PCCP HOT Articles
Communication

Experimental confirmation of the Badger–Bauer rule in the protonated methanol clusters: weak hydrogen bond formation as a measure of terminal OH acidity in hydrogen bond networks

The Badger–Bauer rule is confirmed for the terminal sites in the hydrogen bond networks of the protonated methanol clusters.

Graphical abstract: Experimental confirmation of the Badger–Bauer rule in the protonated methanol clusters: weak hydrogen bond formation as a measure of terminal OH acidity in hydrogen bond networks
From the themed collection: 2023 PCCP HOT Articles
Communication

Metal-free recycling of waste polyethylene terephthalate mediated by TBD protic ionic salts: the crucial role of anionic ligands

The structure–activity relationships of TBD based protic ionic salts for PET glycolysis by EG were comprehensively investigated through theoretical prediction and experimental verification.

Graphical abstract: Metal-free recycling of waste polyethylene terephthalate mediated by TBD protic ionic salts: the crucial role of anionic ligands
From the themed collection: 2023 PCCP HOT Articles
Communication

Interactions with amyloid beta peptide and acetylcholinesterase increase alkaline phosphatase activity

Increase in activity of alkaline phosphatase during Alzheimer's disease (AD) is due to its interaction with key components of AD such as amyloid beta peptide and acetylcholinesterase.

Graphical abstract: Interactions with amyloid beta peptide and acetylcholinesterase increase alkaline phosphatase activity
From the themed collection: 2023 PCCP HOT Articles
Communication

Regulation of stability and density of energetic materials via isomerism

We have achieved selective regulation of the stability and density of 4-nitro-1,2,3-triazole. The resulting compounds exhibit excellent detonation properties and impact sensitivity that are comparable to those of HMX.

Graphical abstract: Regulation of stability and density of energetic materials via isomerism
From the themed collection: 2023 PCCP HOT Articles
Communication

The treatment of dispersion terms for solution systems

The solvent–solute dispersion should be calculated together with the solute dispersion for the solution system, in which the newly generated solute–solute dispersion energy only half belongs to the solute molecule.

Graphical abstract: The treatment of dispersion terms for solution systems
From the themed collection: 2023 PCCP HOT Articles
Open Access Communication

Magnetoresistance originated from the Au/S interface in Au/1,6-hexanedithiol/Au single-molecule junctions at room temperature

We report a magnetic response of Au/1,6-hexanedithiol/Au single-molecule junctions at room temperature using a mechanically controllable break junction method.

Graphical abstract: Magnetoresistance originated from the Au/S interface in Au/1,6-hexanedithiol/Au single-molecule junctions at room temperature
From the themed collection: 2023 PCCP HOT Articles
Communication

Linear π-conjugated units of the D∞h point group as superior ultraviolet birefringent units

The linear anionic basic units BN2, BO2, NO2, and CN2 belonging to the D∞h point group have the great potential to become new birefringent FMs.

Graphical abstract: Linear π-conjugated units of the D∞h point group as superior ultraviolet birefringent units
From the themed collection: 2023 PCCP HOT Articles
Communication

Tetra-arm poly(ethylene glycol) gels with highly concentrated sulfolane-based electrolytes exhibiting high Li-ion transference numbers

The combination of a homogeneous network of tetra-arm poly(ethylene glycol) and highly concentrated sulfolane-based electrolyte yields a gel electrolyte with high Li-ion transport ability.

Graphical abstract: Tetra-arm poly(ethylene glycol) gels with highly concentrated sulfolane-based electrolytes exhibiting high Li-ion transference numbers
From the themed collection: 2023 PCCP HOT Articles
Communication

Signatures of pancake bonding in hydrated eumelanin

Pancake bonding phenomenology explains the long-term inconsistency between electron paramagnetic resonance, muon spin relaxation and conductivity data for biopigment eumelanin.

Graphical abstract: Signatures of pancake bonding in hydrated eumelanin
From the themed collection: 2023 PCCP HOT Articles
Communication

Exploring charge behavior at the terminal surface and charge separation interface of organo-lead perovskite using in situ surface photovoltage spectroscopy

The SPV signals from the perovskite terminal surface and perovskite/FTO hetero-interface reveal significant differences in charge separation and transfer processes.

Graphical abstract: Exploring charge behavior at the terminal surface and charge separation interface of organo-lead perovskite using in situ surface photovoltage spectroscopy
From the themed collection: 2023 PCCP HOT Articles
Communication

Investigating the trans-membrane transport of HAIYPRH peptide-decorated nano-drugs

Using force tracing and nano-indentation techniques based on atomic force microscopy, the promoting effect of Tf on T7-modified nano-drug transport was investigated at a single-particle and single-cell level in real time.

Graphical abstract: Investigating the trans-membrane transport of HAIYPRH peptide-decorated nano-drugs
From the themed collection: 2023 PCCP HOT Articles
Communication

Discrimination and control of the exciton-recombination region of thermal-stressed blue organic light-emitting diodes

The thermal stability of OLEDs was improved by using space interlayers adjacent to the charge transport layers. The current efficiency increased under high temperature, with an increase of over one order of magnitude of the electron mobility.

Graphical abstract: Discrimination and control of the exciton-recombination region of thermal-stressed blue organic light-emitting diodes
From the themed collection: 2023 PCCP HOT Articles
Communication

Self-isomerization of nearly planar superatoms formed by actinide embedded gold clusters

Self-isomerization, a special isomerization commonly found in systems with symmetry planes, is generally easy to occur without breaking chemical bonds and has important implications for the electronic structures and optical spectra.

Graphical abstract: Self-isomerization of nearly planar superatoms formed by actinide embedded gold clusters
From the themed collection: 2023 PCCP HOT Articles
Paper

Water adsorption lifts the (2 × 1) reconstruction of calcite(104)

At low coverage, water exclusively occupies one specific position within the (2×1) unit cell of calcite(104)−(2×1). At higher coverage, water gradually lifts the (2×1) reconstruction until the fully water covered surface expresses a (1×1) structure.

Graphical abstract: Water adsorption lifts the (2 × 1) reconstruction of calcite(104)
From the themed collection: 2023 PCCP HOT Articles
Paper

Nanoscale insights into graphene oxide reduction by tip-enhanced Raman spectroscopy

The nanoscale spectral heterogeneity of graphene oxide provides insight into the mechanism of self-reduction.

Graphical abstract: Nanoscale insights into graphene oxide reduction by tip-enhanced Raman spectroscopy
From the themed collection: 2023 PCCP HOT Articles
Open Access Paper

Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism

Due to its sensitivity to the local electronic structure, nuclear spin-induced circular dichroism can be used to gain insight into properties of excited states. New computational tools for its calculation are presented.

Graphical abstract: Insights into localization, energy ordering, and substituent effect in excited states of azobenzenes from coupled cluster calculations of nuclear spin-induced circular dichroism
From the themed collection: PCCP 25th Anniversary Issue
Paper

First-principles predictions of room-temperature ferromagnetism in orthorhombic MnX2 (X = O, S) monolayers

MnO2 and MnS2 monolayers are ferromagnetic materials with out-of-plane and in-plane magnetic easy axes, high TC of 300 and 1150 K, respectively, and MnS2 monolayers can be transformed into a semiconductor at ε > −2%.

Graphical abstract: First-principles predictions of room-temperature ferromagnetism in orthorhombic MnX2 (X = O, S) monolayers
From the themed collection: 2023 PCCP HOT Articles
Paper

Quantum chemistry meets high-resolution spectroscopy for characterizing the molecular bricks of life in the gas-phase

Computation of accurate geometrical structures and spectroscopic properties of large flexible molecules in the gas-phase is tackled at an affordable cost using a general exploration/exploitation strategy.

Graphical abstract: Quantum chemistry meets high-resolution spectroscopy for characterizing the molecular bricks of life in the gas-phase
From the themed collection: PCCP 25th Anniversary Issue
Paper

Oligomer-assisted self-assembly of bisurea in organic solvent media

Oligomer-induced molecular cooling of the solvent medium helps to foster a highly ordered and stiff bisurea self-assembly filament.

Graphical abstract: Oligomer-assisted self-assembly of bisurea in organic solvent media
From the themed collection: 2023 PCCP HOT Articles
Paper

An OrthoBoXY-method for various alternative box geometries

A simple new technique is proposed to compute shear viscosities and true self-diffusion data from MD simulations by employing direction-dependent self-diffusion coefficients from simulations of orthorhombic periodic systems of arbitrary shape.

Graphical abstract: An OrthoBoXY-method for various alternative box geometries
From the themed collection: 2023 PCCP HOT Articles
514 items - Showing page 1 of 8

About this collection

Welcome to our online rolling collection of the hottest work published in PCCP. Here we feature all of the 2023 articles highlighted as HOT by our Editors and Referees. Congratulations to all those featured!

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