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Themed collection 2019 PCCP HOT Articles

421 items - Showing page 1 of 7
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

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

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

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
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

Rate constants for the N(2D) + C2H2 reaction over the 50–296 K temperature range

The reactions of metastable atomic nitrogen N(2D) are important processes in the gas-phase chemistry of several planetary atmospheres.

Graphical abstract: Rate constants for the N(2D) + C2H2 reaction over the 50–296 K temperature range
From the themed collection: 2019 PCCP HOT Articles
Paper

Combined co-solvent and pressure effect on kinetics of a peptide hydrolysis: an activity-based approach

An activity-based approach to predict combined influence of pressure and co-solvent on enzymatic reaction kinetics is presented.

Graphical abstract: Combined co-solvent and pressure effect on kinetics of a peptide hydrolysis: an activity-based approach
From the themed collection: 2019 PCCP HOT Articles
Paper

The ionization energy of the vinyl radical: a Mexican standoff with a happy ending

Theoretical approaches and experimental spectra are confirmed as the origin transition is shown to be forbidden in vinyl photoionization.

Graphical abstract: The ionization energy of the vinyl radical: a Mexican standoff with a happy ending
From the themed collection: 2019 PCCP HOT Articles
Paper

Nanocavity effects of various zeolite frameworks on n-pentane cracking to light olefins: combination studies of DFT calculations and experiments

Better control of light olefin product selectivity (ethylene and propylene) on various zeolite frameworks (H-FER, H-ZSM-5 and H-FAU) obtained from n-pentane catalytic cracking has attracted considerable attention from both scientific and petrochemical industrial viewpoints.

Graphical abstract: Nanocavity effects of various zeolite frameworks on n-pentane cracking to light olefins: combination studies of DFT calculations and experiments
From the themed collection: 2019 PCCP HOT Articles
Paper

Deconvolution of BIL-SFG and DL-SFG spectroscopic signals reveals order/disorder of water at the elusive aqueous silica interface

Through the prism of the rather controversial and elusive silica/water interface, ab initio DFT-based molecular dynamics simulations of the structure and non-linear SFG spectroscopy of the interface are analysed.

Graphical abstract: Deconvolution of BIL-SFG and DL-SFG spectroscopic signals reveals order/disorder of water at the elusive aqueous silica interface
From the themed collection: 2019 PCCP HOT Articles
Paper

Revealing the thermodynamics of individual catalytic steps based on temperature-dependent single-particle nanocatalysis

Due to the intrinsic heterogeneity of nanocatalysis, many underlying catalytic details on nanocatalysts are hidden in ensemble-averaged measurements.

Graphical abstract: Revealing the thermodynamics of individual catalytic steps based on temperature-dependent single-particle nanocatalysis
From the themed collection: 2019 PCCP HOT Articles
Paper

β12-Borophene becomes a semiconductor and semimetal via a perpendicular electric field and dilute charged impurity

In this paper, the possible electronic phase transitions of β12-borophene crystal are examined using a five-band tight-binding calculation.

Graphical abstract: β12-Borophene becomes a semiconductor and semimetal via a perpendicular electric field and dilute charged impurity
From the themed collection: 2019 PCCP HOT Articles
Paper

Investigation of glycerol hydrogen-bonding networks in choline chloride/glycerol eutectic-forming liquids using neutron diffraction

Neutron scattering reveals the persistent three-dimensional hydrogen-bonding network between glycerol molecules in the 1 : 2 choline chloride/glycerol eutectic.

Graphical abstract: Investigation of glycerol hydrogen-bonding networks in choline chloride/glycerol eutectic-forming liquids using neutron diffraction
From the themed collection: 2019 PCCP HOT Articles
Paper

Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations

HF/DFT orbitals spin-polarize when single bonds are stretched past the Coulson–Fischer point. We report unphysical features in the excited state potential energy surfaces predicted by CIS/TDDFT in this regime, and characterize their origin.

Graphical abstract: Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations
From the themed collection: 2019 PCCP HOT Articles
Paper

Efficient thermal- and photocatalysts made of Au nanoparticles on MgAl-layered double hydroxides for energy and environmental applications

We compared the effect of the surfactant PVP on the catalyst and found that Au/MgAl-LDHs had better catalytic activity than (PVP@Au)/MgAl-LDHs.

Graphical abstract: Efficient thermal- and photocatalysts made of Au nanoparticles on MgAl-layered double hydroxides for energy and environmental applications
From the themed collection: 2019 PCCP HOT Articles
Paper

Photo induced chemical modification of surface ligands for aggregation and luminescence modulation of copper nanoclusters in the presence of oxygen

Photooxidation of ligands stabilizing copper nanoclusters for modulation of luminescence.

Graphical abstract: Photo induced chemical modification of surface ligands for aggregation and luminescence modulation of copper nanoclusters in the presence of oxygen
From the themed collection: 2019 PCCP HOT Articles
Paper

A type-II C2N/α-Te van der Waals heterojunction with improved optical properties by external perturbation

The C2N/α-Te vdW heterojunction possessed a unique type-II band alignment, tunable band gap, improved optical absorption strength, and broad spectrum width (ultraviolet to near-infrared).

Graphical abstract: A type-II C2N/α-Te van der Waals heterojunction with improved optical properties by external perturbation
From the themed collection: 2019 PCCP HOT Articles
Paper

NbB12: a new member of half-sandwich type doped boron clusters with high stability

The global minimum structure of a NbB12 cluster of half-sandwich type.

Graphical abstract: NbB12−: a new member of half-sandwich type doped boron clusters with high stability
From the themed collection: 2019 PCCP HOT Articles
Paper

Synthesis of a photo-responsive single-walled nanoscroll and its photo-reactivity in a nano-layered microenvironment

Novel photo-responsive single-walled nanoscroll (SWNS) of niobate has been synthesized with quantitative estimation of the yield by the intercalation of cationic polyfluorinated surfactant molecules having azobenzene chromophore.

Graphical abstract: Synthesis of a photo-responsive single-walled nanoscroll and its photo-reactivity in a nano-layered microenvironment
From the themed collection: 2019 PCCP HOT Articles
Open Access Paper

CO2 adsorption on hydroxylated In2O3(110)

Co-adsorption of H2 modifies CO2 activation on In2O3(110).

Graphical abstract: CO2 adsorption on hydroxylated In2O3(110)
From the themed collection: 2019 PCCP HOT Articles
Paper

NMR shifts in aluminosilicate glasses via machine learning

Machine learning (ML) approaches are investigated for the prediction of nuclear magnetic resonance (NMR) shifts in aluminosilicate glasses, for which NMR has proven to be a cutting-edge method over the last decade.

Graphical abstract: NMR shifts in aluminosilicate glasses via machine learning
From the themed collection: 2019 PCCP HOT Articles
Paper

Growth and stability of Pt nanoclusters from 1 to 50 atoms on h-BN/Rh(111)

We investigated growth and temperature stability of Pt nanoclusters from 1 to 50 atoms on h-BN/Rh(111) using high-resolution XPS and STM.

Graphical abstract: Growth and stability of Pt nanoclusters from 1 to 50 atoms on h-BN/Rh(111)
From the themed collection: 2019 PCCP HOT Articles
Paper

Impact of effective polarisability models on the near-field interaction of dissolved greenhouse gases at ice and air interfaces

The microscopic behaviour of neutral and dissolved particles near the boundary interface has been investigated. Depending on the applied excess polarisability model the results change dramatically from attraction to repulsion.

Graphical abstract: Impact of effective polarisability models on the near-field interaction of dissolved greenhouse gases at ice and air interfaces
From the themed collection: 2019 PCCP HOT Articles
Paper

Two-dimensional infrared spectroscopy from the gas to liquid phase: density dependent J-scrambling, vibrational relaxation, and the onset of liquid character

Ultrafast 2DIR reveals rotational relaxation rates, critical slowing effects, and co-existence of free rotor and liquid populations in supercritical fluids.

Graphical abstract: Two-dimensional infrared spectroscopy from the gas to liquid phase: density dependent J-scrambling, vibrational relaxation, and the onset of liquid character
From the themed collection: 2019 PCCP HOT Articles
Paper

A DNP-hyperpolarized solid-state water NMR MASER: observation and qualitative analysis

Observation and theoretical analysis of an NMR MASER of hyperpolarized 1H nuclei by dynamic nuclear polarization (DNP) at 1.2 K and in a magnetic field of 6.7 T are presented in this study.

Graphical abstract: A DNP-hyperpolarized solid-state water NMR MASER: observation and qualitative analysis
From the themed collection: 2019 PCCP HOT Articles
Paper

Ultrafast polaron-pair dynamics in a poly(3-hexylthiophene-2,5-diyl) device influenced by a static electric field: insights into electric-field-related charge loss

Photogenerated polaron-pair ultrafast dynamics in poly(3-hexylthiophene)-based devices are found to be influenced by external electric fields via delayed field-induced singlet exciton dissociation, yielding a bimolecular decay contribution.

Graphical abstract: Ultrafast polaron-pair dynamics in a poly(3-hexylthiophene-2,5-diyl) device influenced by a static electric field: insights into electric-field-related charge loss
From the themed collection: 2019 PCCP HOT Articles
Paper

Mechanistic insight into photocrosslinking reaction between triplet state 4-thiopyrimidine and thymine

Multiple nonadiabatic pathways greatly facilitate the proceeding of photocrosslinking reactions between 4-thiopyrimidine and thymine.

Graphical abstract: Mechanistic insight into photocrosslinking reaction between triplet state 4-thiopyrimidine and thymine
From the themed collection: 2019 PCCP HOT Articles
Paper

A theoretical investigation on boron–ligand cooperation to activate molecular hydrogen by a frustrated Lewis pair and subsequent reduction of carbon dioxide

Activation of molecular hydrogen by a B/N frustrated Lewis pair.

Graphical abstract: A theoretical investigation on boron–ligand cooperation to activate molecular hydrogen by a frustrated Lewis pair and subsequent reduction of carbon dioxide
From the themed collection: 2019 PCCP HOT Articles
Paper

Phase transition and electronic properties of skutterudite-type IrP3 under high pressure

We present an extensive global structural optimization to identify the crystal structures of IrP3 using the developed CALYPSO method under both ambient and high-pressure conditions.

Graphical abstract: Phase transition and electronic properties of skutterudite-type IrP3 under high pressure
From the themed collection: 2019 PCCP HOT Articles
Paper

Cm3+/Eu3+ induced structural, mechanistic and functional implications for calmodulin

Trivalent lanthanide and actinide can strongly bind to calmodulin (CaM). The global structure of Ln/An-bound CaM were found to be similar to Ca-CaM but the local environment around Ln/An is distorted giving less structural rigidity to Ln/An-CaM.

Graphical abstract: Cm3+/Eu3+ induced structural, mechanistic and functional implications for calmodulin
From the themed collection: 2019 PCCP HOT Articles
Paper

Ab initio spectroscopy of water under electric fields

IR and Raman spectra of bulk liquid water under intense electric fields reveal the contraction of both spectra and the onset of a novel high-frequency librational mode band. Moreover, the water structure evolves toward “ice-like” arrangements.

Graphical abstract: Ab initio spectroscopy of water under electric fields
From the themed collection: 2019 PCCP HOT Articles
Paper

Periodically-arrayed ferroelectric nanostructures induced by dislocation structures in strontium titanate

A new engineering method of ferroelectric nanostructures: ferroelectric nanostructures induced and controlled by dislocation arrangements in SrTiO3.

Graphical abstract: Periodically-arrayed ferroelectric nanostructures induced by dislocation structures in strontium titanate
From the themed collection: 2019 PCCP HOT Articles
Paper

Dependency of f states in fluorite-type XO2 (X = Ce, Th, U) on the stability and electronic state of doped transition metals

Transition metals (TMs) exhibit different quantum-mechanical oxidation state (OSqm) population when doped into fluorite-type CeO2, ThO2 and UO2.

Graphical abstract: Dependency of f states in fluorite-type XO2 (X = Ce, Th, U) on the stability and electronic state of doped transition metals
From the themed collection: 2019 PCCP HOT Articles
421 items - Showing page 1 of 7

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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