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Themed collection 2019 PCCP HOT Articles

555 items - Showing page 1 of 8
Perspective

Strategies for computational design and discovery of two-dimensional transition-metal-free materials for electro-catalysis applications

Two novel strategies for computational design and discovery of two-dimensional transition-metal free electro-catalysts are reviewed.

Graphical abstract: Strategies for computational design and discovery of two-dimensional transition-metal-free materials for electro-catalysis applications
From the themed collection: 2019 PCCP HOT Articles
Perspective

Surface nanostructuring via femtosecond lasers

Periodical structures induced by pulsed lasers are a unique phenomenon when pulsed lasers irradiate on some material surfaces.

Graphical abstract: Surface nanostructuring via femtosecond lasers
From the themed collection: 2019 PCCP HOT Articles
Perspective

Strategic planning of proteins in ionic liquids: future solvents for the enhanced stability of proteins against multiple stresses

Ionic liquids (ILs) represent as solvents or co-solvents for protein stabilization and refolding. Thus, ILs are replacement to toxic organic solvents in chemical, biotechnology and biomedical applications.

Graphical abstract: Strategic planning of proteins in ionic liquids: future solvents for the enhanced stability of proteins against multiple stresses
From the themed collection: 2019 PCCP HOT Articles
Open Access Perspective

Glass polymorphism and liquid–liquid phase transition in aqueous solutions: experiments and computer simulations

Water is an intriguing substance. It shows sharp and reversible transitions between amorphous ices and, possibly, a liquid–liquid phase transition. Here, we discuss how this behavior is altered by the addition of solutes, such as salts and alcohols.

Graphical abstract: Glass polymorphism and liquid–liquid phase transition in aqueous solutions: experiments and computer simulations
From the themed collection: 2019 PCCP HOT Articles
Perspective

Structure of the aqueous electron

A cavity or excluded-volume structure best explains the experimental properties of the aqueous or “hydrated” electron.

Graphical abstract: Structure of the aqueous electron
From the themed collection: 2019 PCCP HOT Articles
Perspective

Scanning probe microscopy for real-space observations of local chemical reactions induced by a localized surface plasmon

Scanning probe microscopy techniques providing mechanistic insights into chemical reactions induced by localized surface plasmon on the basis of real-space observations.

Graphical abstract: Scanning probe microscopy for real-space observations of local chemical reactions induced by a localized surface plasmon
From the themed collection: 2019 PCCP HOT Articles
Perspective

Characterization of chemically modified gold and silver clusters in gas phase

This perspective summarizes our recent efforts in the application of gas-phase characterization methods to ligand-protected Au/Ag clusters chemically synthesized with atomic precision.

Graphical abstract: Characterization of chemically modified gold and silver clusters in gas phase
From the themed collection: 2019 PCCP HOT Articles
Perspective

Ultrafast probes at the interfaces of solar energy conversion materials

Transient reflection, photoreflectance and attenuated total reflection spectroscopy are developed to understand the ultrafast interfacial dynamics of solar conversion materials.

Graphical abstract: Ultrafast probes at the interfaces of solar energy conversion materials
From the themed collection: 2019 PCCP HOT Articles
Perspective

Ionic-surfactants-based thermotropic liquid crystals

Ionic surfactants can be combined with various functional groups through electrostatic interaction, resulting in a series of thermotropic liquid crystals (TLCs).

Graphical abstract: Ionic-surfactants-based thermotropic liquid crystals
From the themed collection: 2019 PCCP HOT Articles
Perspective

Photoinduced C–H bond fission in prototypical organic molecules and radicals

We survey and assess current knowledge regarding the primary photochemistry of hydrocarbon molecules and radicals.

Graphical abstract: Photoinduced C–H bond fission in prototypical organic molecules and radicals
From the themed collection: 2019 PCCP HOT Articles
Perspective

Bayesian machine learning for quantum molecular dynamics

This article discusses applications of Bayesian machine learning for quantum molecular dynamics.

Graphical abstract: Bayesian machine learning for quantum molecular dynamics
From the themed collection: 2019 PCCP HOT Articles
Perspective

Vibrational sum-frequency generation spectroscopy of electrode surfaces: studying the mechanisms of sustainable fuel generation and utilisation

The electrocatalytic oxidation of water coupled to the reduction of carbon dioxide, to make carbon based products, or the reduction of protons to provide hydrogen, offers a sustainable route to generating useful fuels.

Graphical abstract: Vibrational sum-frequency generation spectroscopy of electrode surfaces: studying the mechanisms of sustainable fuel generation and utilisation
From the themed collection: 2019 PCCP HOT Articles
Perspective

2D oxides on metal materials: concepts, status, and perspectives

Two-dimensional oxide-on-metal materials: concepts, methods, and link to technological applications, with 5 subtopics: structural motifs, robustness, catalysis, ternaries, and nanopatterning.

Graphical abstract: 2D oxides on metal materials: concepts, status, and perspectives
From the themed collection: 2019 PCCP HOT Articles
Perspective

Two-dimensional supramolecular crystal engineering: chirality manipulation

This review summarizes the recent progress in chirality manipulation on 2D supramolecular crystal engineering.

Graphical abstract: Two-dimensional supramolecular crystal engineering: chirality manipulation
From the themed collection: 2019 PCCP HOT Articles
Perspective

Locality of conical intersections in semiconductor nanomaterials

We review recent efforts to model nonradiative recombination in semiconductor nanoparticles through conical intersections, focusing on the reasons for and consequences of the locality of such intersections.

Graphical abstract: Locality of conical intersections in semiconductor nanomaterials
From the themed collection: 2019 PCCP HOT Articles
Perspective

Opportunities and challenges for electrochemistry in studying the electronic structure of nanocrystals

We review the state-of-the-art of determining the electronic structure of nanocrystals in thin films by electrochemistry and emphasize the benefits of correlating electrochemical with spectroscopic methods to this end.

Graphical abstract: Opportunities and challenges for electrochemistry in studying the electronic structure of nanocrystals
From the themed collection: 2019 PCCP HOT Articles
Perspective

Time-resolved radiation chemistry: femtosecond photoelectron spectroscopy of electron attachment and photodissociation dynamics in iodide–nucleobase clusters

The pump pulse initiates intracluster charge transfer, creating transient nucleobase anions that model DNA damage pathways induced by low-energy electron attachment.

Graphical abstract: Time-resolved radiation chemistry: femtosecond photoelectron spectroscopy of electron attachment and photodissociation dynamics in iodide–nucleobase clusters
From the themed collection: 2019 PCCP HOT Articles
Perspective

Electrochemical hydrogenation of non-aromatic carboxylic acid derivatives as a sustainable synthesis process: from catalyst design to device construction

Electrochemical hydrogenation of a carboxylic acid using water as a hydrogen source is an environmentally friendly synthetic process for upgrading bio-based chemicals.

Graphical abstract: Electrochemical hydrogenation of non-aromatic carboxylic acid derivatives as a sustainable synthesis process: from catalyst design to device construction
From the themed collection: 2019 PCCP HOT Articles
Perspective

Density-based descriptors and exciton analyses for visualizing and understanding the electronic structure of excited states

Quantum-chemical exciton analysis allows for quantitative, yet facile characterization of excited-state electronic structure and advanced multi-parameter benchmarking.

Graphical abstract: Density-based descriptors and exciton analyses for visualizing and understanding the electronic structure of excited states
From the themed collection: 2019 PCCP HOT Articles
Perspective

Modulating the intrinsic reactivity of molecules through non-covalent interactions

Non-covalent interactions as tools for modifying molecular properties.

Graphical abstract: Modulating the intrinsic reactivity of molecules through non-covalent interactions
From the themed collection: 2019 PCCP HOT Articles
Perspective

The canonical behavior of the entropic component of thermodynamic effective molarity. An attempt at unifying covalent and noncovalent cyclizations

The statistically corrected entropic component of effective molarity (EMS*) complies with the “canonical” values expressed by the log plot of EMS* vs. the number n of single bonds in the ring product.

Graphical abstract: The canonical behavior of the entropic component of thermodynamic effective molarity. An attempt at unifying covalent and noncovalent cyclizations
From the themed collection: 2019 PCCP HOT Articles
Communication

Hydrogen tunnelling in the rearrangements of carbenes: the role of dynamical calculations

A tunnelling controlled reaction is studied with semiclassical transition state theory, rationalising the results of experiment.

Graphical abstract: Hydrogen tunnelling in the rearrangements of carbenes: the role of dynamical calculations
From the themed collection: 2019 PCCP HOT Articles
Communication

Elucidating the structure and dynamics of CO ad-layers on MgO surfaces

The structure and dynamics of the ordered CO ad-layer on MgO surfaces is determined by combining theoretical quantum-mechanical calculations and experimental infrared spectroscopic measurements.

Graphical abstract: Elucidating the structure and dynamics of CO ad-layers on MgO surfaces
From the themed collection: 2019 PCCP HOT Articles
Communication

Time-resolved Fourier-transform infrared spectroscopy reveals the hidden bimolecular process of the ferrioxalate actinometer

Step-scan FTIR-spectroscopy reveals the bimolecular reaction in the ferrioxalate photochemistry, which builds the molecular-level foundation of the Hatchard–Parker actinometer.

Graphical abstract: Time-resolved Fourier-transform infrared spectroscopy reveals the hidden bimolecular process of the ferrioxalate actinometer
From the themed collection: 2019 PCCP HOT Articles
Communication

Unique reactivity of B in B[Ge9Y3]3 (Y = H, CH3, BO, CN): formation of a Lewis base

Boron compounds usually exhibit Lewis acidity at the boron center due to the presence of vacant p-orbitals. But using Zintl-ion based groups (Ge9Y3, Y = H, CH3, BO, CN), we can alter Lewis acid nature of B to a Lewis base.

Graphical abstract: Unique reactivity of B in B[Ge9Y3]3 (Y = H, CH3, BO, CN): formation of a Lewis base
From the themed collection: 2019 PCCP HOT Articles
Communication

A multi-layer energy-based fragment method for excited states and nonadiabatic dynamics

We developed a multi-layer energy-based fragment (MLEBF) method within the many-body energy expansion framework.

Graphical abstract: A multi-layer energy-based fragment method for excited states and nonadiabatic dynamics
From the themed collection: 2019 PCCP HOT Articles
Communication

Enhancement of electron accepting ability of para-benzoquinone by a single water molecule

Electron acceptors built upon the para-benzoquinone (pBQ) electro-phore are ubiquitous in nature.

Graphical abstract: Enhancement of electron accepting ability of para-benzoquinone by a single water molecule
From the themed collection: 2019 PCCP HOT Articles
Communication

Hydrate nucleation and growth on water droplets acoustically-levitated in high-pressure natural gas

We present the first quantitative measurements of hydrate formation probability, nucleation rate and growth on a water droplet suspended within a high pressure natural gas by acoustic levitation.

Graphical abstract: Hydrate nucleation and growth on water droplets acoustically-levitated in high-pressure natural gas
From the themed collection: 2019 PCCP HOT Articles
Communication

Large volume liquid state scalar Overhauser dynamic nuclear polarization at high magnetic field

Dynamic Nuclear Polarization (DNP) can increase the sensitivity of Nuclear Magnetic Resonance (NMR), but it is challenging in the liquid state at high magnetic fields.

Graphical abstract: Large volume liquid state scalar Overhauser dynamic nuclear polarization at high magnetic field
From the themed collection: 2019 PCCP HOT Articles
Communication

Pyridine–acetaldehyde, a molecular balance to explore the n→π* interaction

Weak n→π* and C–H⋯O interactions determine the structure of pyridine–acetaldehyde adduct. The n→π* distance oscillates with the methyl group internal rotation which acts as a sort of molecular balance to explore the n→π* interaction energy.

Graphical abstract: Pyridine–acetaldehyde, a molecular balance to explore the n→π* interaction
From the themed collection: 2019 PCCP HOT Articles
Communication

How flexible is the disulfide linker? A combined rotational–computational investigation of diallyl disulfide

The symmetrically substituted diallyl disulfide adopts an asymmetric conformation in the gas phase, as observed in the rotational spectrum.

Graphical abstract: How flexible is the disulfide linker? A combined rotational–computational investigation of diallyl disulfide
From the themed collection: 2019 PCCP HOT Articles
Communication

Why is the cubic structure preferred in newly formed ice?

The structure of liquid water promotes the formation of ice in which the content of the cubic structure is higher than the content of the hexagonal structure.

Graphical abstract: Why is the cubic structure preferred in newly formed ice?
From the themed collection: 2019 PCCP HOT Articles
Communication

Controlled deuterium labelling of imidazolium ionic liquids to probe the fine structure of the electrical double layer using neutron reflectometry

The electrical double layer structure formed in an ionic liquid electrolyte was determined by combining the neutron reflectivity and deuterium labelling techniques.

Graphical abstract: Controlled deuterium labelling of imidazolium ionic liquids to probe the fine structure of the electrical double layer using neutron reflectometry
From the themed collection: 2019 PCCP HOT Articles
Communication

Triplet dynamic nuclear polarization of nanocrystals dispersed in water at room temperature

Room-temperature triplet dynamic nuclear polarization (triplet-DNP) of nanocrystals dispersed in water is achieved for the first time.

Graphical abstract: Triplet dynamic nuclear polarization of nanocrystals dispersed in water at room temperature
From the themed collection: 2019 PCCP HOT Articles
Communication

New two-dimensional carbon nitride allotrope with 1 : 1 stoichiometry featuring spine-like structures: a structural and electronic DFT-D study

In this communication the prediction of a two-dimensional carbon nitride allotrope (CN) featuring a 1 : 1 stoichiometry is considered.

Graphical abstract: New two-dimensional carbon nitride allotrope with 1 : 1 stoichiometry featuring spine-like structures: a structural and electronic DFT-D study
From the themed collection: 2019 PCCP HOT Articles
Communication

Unusual temperature-sensitive excimer fluorescence from discrete π–π dimer stacking of anthracene in a crystal

An unusual blue shift in excimer fluorescence with increasing temperature was observed from a crystal with a discrete π–π anthracene dimer.

Graphical abstract: Unusual temperature-sensitive excimer fluorescence from discrete π–π dimer stacking of anthracene in a crystal
From the themed collection: 2019 PCCP HOT Articles
Communication

Threshold photoelectron spectrum of the CH2OO Criegee intermediate

We present the photoelectron spectroscopy of the simplest Criegee intermediate, CH2OO, close to the first ionization energy.

Graphical abstract: Threshold photoelectron spectrum of the CH2OO Criegee intermediate
From the themed collection: 2019 PCCP HOT Articles
Communication

Valuable structure-size relationships for tadpole-shaped single-chain nanoparticles with long and short flexible tails unveiled

Tadpole-shaped single-chain nanoparticles (TSCNPs) are useful soft building blocks for nanotechnology composed of a flexible polymer chain tethered to an intramolecularly folded single-chain nanoparticle.

Graphical abstract: Valuable structure-size relationships for tadpole-shaped single-chain nanoparticles with long and short flexible tails unveiled
From the themed collection: 2019 PCCP HOT Articles
Communication

Enhancing electrocatalysis for hydrogen production over CoP catalyst by strain: a density functional theory study

The facet-dependent strain effects on the hydrogen evolution reaction catalyzed by CoP were studied using density functional theory methods.

Graphical abstract: Enhancing electrocatalysis for hydrogen production over CoP catalyst by strain: a density functional theory study
From the themed collection: 2019 PCCP HOT Articles
Communication

Detailed electronic structure of a high-spin cobalt(II) complex determined from NMR and THz-EPR spectroscopy

Here we report a combined use of THz-EPR and paramagnetic NMR spectroscopy for obtaining a detailed electronic structure of a high-spin cobalt(II) complex.

Graphical abstract: Detailed electronic structure of a high-spin cobalt(ii) complex determined from NMR and THz-EPR spectroscopy
From the themed collection: 2019 PCCP HOT Articles
Open Access Communication

Endohedral metal-nitride cluster ordering in metallofullerene–NiII(OEP) complexes and crystals: a theoretical study

The ordering of endohedral clusterfullerenes Sc3N@C80 and YSc2N@C80 co-crystallized with Ni(OEP) and isolated complexes with Ni(OEP) have been investigated theoretically.

Graphical abstract: Endohedral metal-nitride cluster ordering in metallofullerene–NiII(OEP) complexes and crystals: a theoretical study
From the themed collection: 2019 PCCP HOT Articles
Communication

Structural and magnetic studies of KOsO4, a 5d1 quantum magnet oxide

The quantum magnet KOsO4 has been characterized by a combination of X-ray and neutron diffraction techniques. This represents the first structural and magnetic characterization of a simple Os7+, S = 1/2 oxide system.

Graphical abstract: Structural and magnetic studies of KOsO4, a 5d1 quantum magnet oxide
From the themed collection: 2019 PCCP HOT Articles
Communication

Surface-mediated spin dynamics probed by optical-pump–probe scanning tunneling microscopy

In current materials science and technologies, surface effects on carrier and spin dynamics in functional materials and devices are of great importance.

Graphical abstract: Surface-mediated spin dynamics probed by optical-pump–probe scanning tunneling microscopy
From the themed collection: 2019 PCCP HOT Articles
Communication

Cu(II)-nanoparticle-derived structures under CO2 reduction conditions: a matter of shape

We investigate the structural evolution of Cu(OH)2 nanoparticle-derived electrodes under CO2 electroreduction conditions and its effect on their electrocatalytic performance.

Graphical abstract: Cu(ii)-nanoparticle-derived structures under CO2 reduction conditions: a matter of shape
From the themed collection: 2019 PCCP HOT Articles
Open Access Communication

Parahydrogen-induced polarization with a metal-free P–P biradicaloid

The activation of parahydrogen by a metal-free P–P biradicaloid leads to 1H and 31P nuclear spin hyperpolarization.

Graphical abstract: Parahydrogen-induced polarization with a metal-free P–P biradicaloid
From the themed collection: 2019 PCCP HOT Articles
Open Access Communication

The application of the surface energy based solubility parameter theory for the rational design of polymer-functionalized MWCNTs

Solubility parameter theories can be used to model the degree of polymer functionalization of MWCNTs in different solvent media.

Graphical abstract: The application of the surface energy based solubility parameter theory for the rational design of polymer-functionalized MWCNTs
From the themed collection: 2019 PCCP HOT Articles
Communication

Reaction of chloride anion with atomic oxygen in aqueous solutions: can cold plasma help in chemistry research?

The reaction between atomic oxygen and chloride anion in aqueous solutions exposed to cold plasma was investigated experimentally and computationally.

Graphical abstract: Reaction of chloride anion with atomic oxygen in aqueous solutions: can cold plasma help in chemistry research?
From the themed collection: 2019 PCCP HOT Articles
Communication

High-resolution rotational Raman spectroscopy of benzene

A time-domain laser experiment resolved spectra for benzene with single-MHz resolution, a 100-fold improvement on literature data.

Graphical abstract: High-resolution rotational Raman spectroscopy of benzene
From the themed collection: 2019 PCCP HOT Articles
Communication

Fullerene and endometallofullerene Kagome lattices with symmetry-forced spin frustration

Salts of fullerene C60˙ (1) and endometallofullerene Sc3N@Ih-C80˙ (2) radical anions with the Bu3MeP+ cation were obtained. These radical anions form Kagome lattices with equilateral fullerene triangles. The strong antiferromagnetic coupling of spins in 1 and 2 without magnetic ordering down to 1.5–1.9 K indicates strong spin frustration.

Graphical abstract: Fullerene and endometallofullerene Kagome lattices with symmetry-forced spin frustration
From the themed collection: 2019 PCCP HOT Articles
Paper

Assessing the properties of supercritical water in terms of structural dynamics and electronic polarization effects

Evolution of water's structural dynamics from ambient liquid to supercritical dense liquid-like and dilute gas-like conditions.

Graphical abstract: Assessing the properties of supercritical water in terms of structural dynamics and electronic polarization effects
Paper

Site dependent reactivity of Pt single atoms on anatase TiO2(101) in an aqueous environment

The TiO2–Pt–water interface is of great relevance in photocatalysis where Pt is widely used as a co-catalyst for enhancing hydrogen evolution in aqueous TiO2.

Graphical abstract: Site dependent reactivity of Pt single atoms on anatase TiO2(101) in an aqueous environment
Paper

Ion–ion interactions enhance aluminum solubility in alkaline suspensions of nano-gibbsite (α-Al(OH)3) with sodium nitrite/nitrate

Addition of NaNO2 and/or NaNO3 to the α-Al(OH)3–NaOH–H2O system leads to significant enhancement of α-Al(OH)3 solubility.

Graphical abstract: Ion–ion interactions enhance aluminum solubility in alkaline suspensions of nano-gibbsite (α-Al(OH)3) with sodium nitrite/nitrate
From the themed collection: 2019 PCCP HOT Articles
Paper

A general topological network criterion for exploring the structure of icy nanoribbons and monolayers

We develop intuitive metrics for quantifying complex nucleating systems under confinement.

Graphical abstract: A general topological network criterion for exploring the structure of icy nanoribbons and monolayers
From the themed collection: 2019 PCCP HOT Articles
Paper

Statistical molecular fragmentation: which parameters influence the branching ratios?

Our recently developed statistical model for molecular fragmentation (SMF) is used to study the decomposition of propane and to predict thermodynamically controlled yields of products as a function of excitation energy deposited into propane.

Graphical abstract: Statistical molecular fragmentation: which parameters influence the branching ratios?
From the themed collection: 2019 PCCP HOT Articles
Paper

Design of a liquid cell toward three-dimensional imaging of unidirectionally-aligned particles in solution using X-ray free-electron lasers

A liquid cell was designed for coherent diffractive imaging measurements at high tilt angles and tested at SACLA.

Graphical abstract: Design of a liquid cell toward three-dimensional imaging of unidirectionally-aligned particles in solution using X-ray free-electron lasers
From the themed collection: 2019 PCCP HOT Articles
Paper

Core–valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies

The iterative subspace algorithm to solve the CCSD complex linear response equations has been modified to include a core–valence separation projection step to overcome convergence problems. Illustrative results are reported for XAS, XCD, XES and RIXS.

Graphical abstract: Core–valence-separated coupled-cluster-singles-and-doubles complex-polarization-propagator approach to X-ray spectroscopies
From the themed collection: 2019 PCCP HOT Articles
Paper

Dynamical disorder and resonance energy transfer: a novel quantum-classical approach

A novel quantum-classical approach demonstrates that dynamic disorder, as induced by a liquid polar solvent, boosts RET efficiency.

Graphical abstract: Dynamical disorder and resonance energy transfer: a novel quantum-classical approach
From the themed collection: 2019 PCCP HOT Articles
Paper

Reduction of water-mediated repulsion drives poly(N-vinylcaprolactam) collapse upon heating

Thermo-sensitive aqueous polymers undergo a coil-to-globule transition on heating, with drastic chemical and structural changes. We performed molecular dynamics simulations for PVCL in water to study the driving forces for the polymer's collapse.

Graphical abstract: Reduction of water-mediated repulsion drives poly(N-vinylcaprolactam) collapse upon heating
From the themed collection: 2019 PCCP HOT Articles
Open Access Paper

The reduced cohesion of homoconfigurational 1,2-diols

Homochiral encounters of vicinal diols are blocked from relaxing to the heterochiral global minimum dimer structure in supersonic jet expansions.

Graphical abstract: The reduced cohesion of homoconfigurational 1,2-diols
Paper

Photoelectron spectroscopy of boron-containing reactive intermediates using synchrotron radiation: BH2, BH, and BF

Mass selected slow photoelectron spectra (SPES) of three boron-containing reactive species, BH2, BH, and BF were recorded by double imaging photoion–photoelectron coincidence spectroscopy (i2PEPICO) using synchrotron radiation.

Graphical abstract: Photoelectron spectroscopy of boron-containing reactive intermediates using synchrotron radiation: BH2, BH, and BF
From the themed collection: 2019 PCCP HOT Articles
Paper

Metallization and superconductivity in methane doped by beryllium at low pressure

Solid methane doped by beryllium is superconducting at low pressures and its critical temperature can reach 30 K.

Graphical abstract: Metallization and superconductivity in methane doped by beryllium at low pressure
From the themed collection: 2019 PCCP HOT Articles
Paper

Photochemistry of tris(2,3,5,6-tetrathiaaryl)methyl radicals in various solutions

A detailed mechanism of TAM photolysis was studied and includes photoionization of the TAM radical with the formation of carbocation and further conversion of the carbocation under aerobic conditions into quinone-methide and under anaerobic conditions supposedly into an aromatic carbene.

Graphical abstract: Photochemistry of tris(2,3,5,6-tetrathiaaryl)methyl radicals in various solutions
From the themed collection: 2019 PCCP HOT Articles
Paper

Investigation of the mechanism of overall water splitting in UV-visible and infrared regions with SnC/arsenene vdW heterostructures in different configurations

SnC/As heterostructures in different configurations are extraordinary photocatalysts for water splitting even under infrared light.

Graphical abstract: Investigation of the mechanism of overall water splitting in UV-visible and infrared regions with SnC/arsenene vdW heterostructures in different configurations
From the themed collection: 2019 PCCP HOT Articles
Paper

Quantum tunnelling pathways of the water pentamer

Five tunnelling rearrangement pathways in water pentamer are responsible for the ground-state tunnelling splitting pattern of 320 states.

Graphical abstract: Quantum tunnelling pathways of the water pentamer
From the themed collection: 2019 PCCP HOT Articles
Open Access Paper

Calculations on the unimolecular decomposition of the nerve agent VX

The thermal decomposition of VX has been studied computationally. The VX reactions have higher barriers and slower rates than the GB reaction. It is predicted that VX completely decomposes in 2 s at temperatures above 750 K.

Graphical abstract: Calculations on the unimolecular decomposition of the nerve agent VX
From the themed collection: 2019 PCCP HOT Articles
Paper

Model systems for screening and investigation of lithium metal electrode chemistry and dendrite formation

A simple approach based on first principles leads to investigation of the origins of dendritic growth.

Graphical abstract: Model systems for screening and investigation of lithium metal electrode chemistry and dendrite formation
From the themed collection: 2019 PCCP HOT Articles
Paper

Antiferromagnetic topological insulator MnBi2Te4: synthesis and magnetic properties

The synthesis of high quality MnBi2Te4 crystals as the first intrinsic antiferromagnetic topological insulator to unearth exotic topological quantum phenomena.

Graphical abstract: Antiferromagnetic topological insulator MnBi2Te4: synthesis and magnetic properties
From the themed collection: 2019 PCCP HOT Articles
Paper

The impact of photocatalytic paint porosity on indoor NOx and HONO levels

Photocatalytic materials are a potentially effective remediation technology for indoor air purification.

Graphical abstract: The impact of photocatalytic paint porosity on indoor NOx and HONO levels
From the themed collection: 2019 PCCP HOT Articles
Paper

Common structures of CO2 on structurally different coin metal surfaces

A disordered spacer layer (red) allows to form an ordered CO2 layer (green), which is not influenced by the substrate.

Graphical abstract: Common structures of CO2 on structurally different coin metal surfaces
From the themed collection: 2019 PCCP HOT Articles
Paper

Three-dimensional line edge roughness in pre- and post-dry etch line and space patterns of block copolymer lithography

In this work, we employ large-scale coarse-grained molecular dynamics (CGMD) simulations to study the three-dimensional line edge roughness associated with line and space patterns of chemo-epitaxially directed symmetric block copolymers.

Graphical abstract: Three-dimensional line edge roughness in pre- and post-dry etch line and space patterns of block copolymer lithography
From the themed collection: 2019 PCCP HOT Articles
555 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 the 2019 PCCP articles highlighted as HOT by the handling editor or our referees. Congratulations to all the authors whose articles are featured.

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