Themed collection 2018 PCCP HOT Articles

This feature article highlights the recent advances of luminescent metal nanoclusters (MNCs) for their potential applications in healthcare and energy-related materials because of their high photosensitivity, thermal stability, low toxicity, and biocompatibility.

The subject of this Perspective is quantum approaches, beyond the harmonic approximation, to vibrational dynamics and IR spectroscopy.

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

Recent progresses in catalytic nanocrystals with uniform and well-defined structures, in situ characterization techniques, and theoretical calculations are facilitating the innovation of efficient catalysts via surface and interface designs, including crystal phase design, morphology/facet design, and size design, followed by controlled synthesis.

Since quantum mechanical calculations do not typically lend themselves to chemical interpretation, analyses of bonding interactions depend largely upon models (the octet rule, resonance theory, charge transfer, etc.). This sometimes leads to a blurring of the distinction between mathematical modelling and physical reality.

As a material generating increasing interest, boron nanosheets have been reviewed from the perspective of their synthesis, properties, application and possible research directions.

A comparison of strategies to account for environment polarisation in Frozen Density Embedding Theory (FDET).

Is it possible to convert highly specialized research in the field of computational spectroscopy into robust and user-friendly aids to experiments and industrial applications?

Recent developments in block copolymer self-assembly in ionic liquids are reviewed from both fundamental and applied aspects.

Atomic angular moments are nearly quenched in bonded structures, but superatoms in cylindrical environments develop molecular orbital moments.

We review photoinduced charge transfer in organic solar cells without and with an external electric field and then we introduce the visualization methods of the transition density, charge difference density and transition density matrix for the analysis of the photoinduced charge transfer in a neutral system and a charged system excited by one-photon and two-photon absorption.

Isomorphism among angular geometries of halogen- and ‘coinage metal’-bonded complexes of water.

Using both theory and experiment, we identify two oligomer structures formed by tripeptides in aqueous solutions.

Ionic conductivity is systematically predicted by only a few migration energies from first-principles DFT calculations combined with Kinetic Monte Carlo simulations.

The most important driving force for development of detailed chemical kinetic reaction mechanisms in combustion is the desire by researchers to simulate practical systems.

Core level binding energies, measured by X-ray photoelectron spectroscopy providing unique information regarding the chemical environment of atoms in a system, can be estimated by a diversity of state-of-the-art accurate methods here detailed.

Artificial photosynthesis has recently drawn an increasing amount of attention due to the fact that it allows for direct solar-to-chemical energy conversion.

Recent advances in parallel computing have pushed all-atom molecular dynamics simulations into an untested territory. This article reviews the applications of the NBFIX approach for testing and improving molecular dynamics force fields and discuses the implications of the NBFIX corrections for simulations of various biomolecular systems.

The partition of solutes in ionic-liquid-based aqueous biphasic systems is due a multiple effect resulting from both solute–solvent and specific solute–ionic-liquid interactions.

This perspective article primarily focuses on the research work related to optoelectronic properties of organic charge transfer cocrystals.

The p-H₂ matrix-isolation technique coupled with photolysis in situ or electron bombardment produces protonated or hydrogenated species important in astrochemistry.

In this perspective, our recent progress in the development of novel SC organic FETs was reviewed, in which organic strongly correlated electron materials were utilised as channel materials.

Time-resolved photoelectron spectroscopy using vacuum-UV probe pulses enables observing ultrafast dynamics during and after passing through conical intersections.

The magnetic properties of Cu(NO₃)₂(pyz)₃ demonstrate ideal one-dimensional Heisenberg antiferromagnetic behaviour owing to the local environment of Cu²⁺ ions.

Bridgmanite surface structure variations as a function of chemical potentials of Mg and O at the upper most of the Earth's lower mantle condition (∼660 km).

A linearly-scaling path-integral method is developed to calculate rotation-tunneling spectra, and is applied to the water dimer.

Small changes in the pH gradient play a critical role in numerous biological and chemical pathways.

The non-biological nucleic acid 2′F-ANA may be of use in nanobiotechnology because it combines greater chemical stability than DNA with comparable charge conduction properties.

Sequential excited-state proton transfers result in multiple band fluorescence spectrum.

The underpotential deposition of hydrogen and the hydrogen evolution reaction is studied at individual mesoporous nanoparticles. This work shows how the electroactive surface area and catalytic activity of these individual particles can be simultaneously measured.

Raman spectroscopy and calculations probe the impact of low-frequency vibrations in anisotropic electron–phonon interaction.

Suitable and practical way to estimate O_gap of TiO₂ nanoparticles containing up to thousands of atoms from computationally affordable relativistic all-electron calculations with a numerical atomic centered orbital basis set.

We demonstrate an experimental method for probing the glass transition of hydrogen-bonded liquids and for identifying their dynamic heterogeneities.

The first application of quantum-graph theory to molecular vibrations helps understand the low-energy vibrational quantum dynamics of CH₅⁺.

By studying a sessile water droplet, it is shown that tensorial temperature leads to the wrong thermodynamics.

Heterogeneities of NIR induced secondary fluorescence from individual DNA-stabilized silver nanoclusters probed by time-correlated single photon counting.

The VCD intensity enhancement occurring upon fibril formation arises from the second out of the three hierarchical tiers of chirality.

The thermodynamic state of polymer glasses aged over 30 years reveals the existence of a metastable state with partial equilibrium recovery.

A single isoelectronic substitution by a smaller sized element, Be, is enough to stabilize a CGa₅⁺ cluster with a planar pentacoordinate carbon at the centre.

Thermal equilibration between excited states or solvent effects: unveiling the origins of anti-Kasha emissions in heteroleptic [Ru(H)(CO)(N^N)(tpp)₂]⁺ complexes.

Cascade sensitization of optically dark triplets allows to increase by 20% the light output in triplet–triplet annihilation based photon upconversion.

Solid-state NMR is used to detect liquid–liquid phase coexistence from randomly oriented lipid membranes with natural abundance of isotopes.

PDF analysis enabled the visualization and identification of framework and extraframework HfO_x species in the post-synthetically produced *BEA zeolites.

The concept of a molecular quantum switch is introduced from realistic, quantitative wavepacket analyses of tunneling switching in m-D-phenol.

Suppressing collective effects from momentum-conserving phonon collisions cause fast drop in thermal conductivity at small semiconductor alloy impurity concentrations.

Immobilization of a Mn polypyridyl CO₂ reduction electrocatalyst on nanocrystalline TiO₂ electrodes yields an active heterogeneous system and also significantly triggers a change in voltammetric and catalytic behaviour, relative to in solution.

Based on first-principles calculations, the intrinsic defects in FAPbI₃ are investigated systematically. It is found that antisites FA_I and I_FA create deep levels in the band gap which can act as recombination centers.

Geometry-based reactivity descriptors, e.g., regular, generalized, and orbitalwise coordination numbers, were used for unraveling intrinsic size effects of Au nanocatalysts towards CO oxidation.

Site-specificity in the resonant attachment of low energy electrons to molecular targets is used for engineering chemical reactivity.

A novel finite-size scaling ansatz allows all-atom simulations to dissect the relative contributions of pore and access resistance in nanopores.

Coherent vibrational dynamics drive dissociation of dimethyl methylphosphonate (DMMP) radical cation.

We describe ferroelasticity in an organic crystal and its potential utility for damping led by the nature of molecular components.

The first observation of NMR signals of DNA/RNA introduced into living human cells by means of pore formation by SLO and resealing.

Novel alkylated naphthalene liquids with a correlation among the 1- and 2-regioisomeric chemical structures and their photophysical, calorimetric and rheological properties are presented.

The deamination activity of A3G-CTD was first increased, but then decreased, which indicated that A3G undergoes the intersegmental transfer.

Propynal (HCCCHO) is a compound of considerable astrochemical interest and observed in several interstellar objects.

The dissociative electron attachment dynamics of atmospherically important chlorine dioxide (OClO) is unravelled for the first time using velocity slice imaging.

Changes in the reactants' polarization have a strong effect on the shape of the differential cross sections when they are governed by interferences between two or more mechanisms.

Low temperature reactions between laser-cooled Be⁺(²S_1/2) ions and partially deuterated water (HOD) molecules have been investigated using an ion trap and interpreted with zero-point corrected quasi-classical trajectory calculations on a highly accurate global potential energy surface for the ground electronic state.

We report the electron-spin polarization of D atoms from the photodissociation of DI, at 213 nm and 266 nm, by measuring the magnetization quantum beats of the D atoms with a pick-up coil.

Charge transfer, exciton localization and time scales in benzene excimer formation after a S₀–S₁ transition from the parallel-displaced structure were characterized by surface-hopping dynamics.

The I⁻·ICF₃ complex, a frontside attack pre-reaction complex of a classic S_N2 reaction, is produced and studied using photoelectron spectroscopy.

Nearest lines plot, making assignment of dense and complex spectra easy.

Predissociation dynamics of the phenol–water dimer were studied by detecting H₂O fragments and using VMI to infer internal state distributions.

The structures of gas-phase group nine cation–nitrous oxide metal–ligand complexes, M⁺(N₂O)_n (M = Co, Rh, Ir; n = 2–7) have been determined by a combination of infrared photodissociation spectroscopy and density functional theory.

Two metastable dimers are created inside superfluid helium and studied using infrared spectroscopy to provide insight into condensed phase structures.

Photodissociation of CH₂BrI was investigated in search of unimolecular elimination of BrI via a primary channel using cavity ring-down absorption spectroscopy (CRDS) at 248 nm.

Product pair-correlated distributions in the title reactions are revealed by imaging the state-tagged CH₂D(ν₄ = 1) products.

This work describes the use of spatially acoustic techniques to identify the condition of electrodes in a commercial lithium-ion battery.

The Schrödinger equation of hydrogen molecules was solved essentially exactly and systematically for calculating the potential energy curves of the electronic ground and excited states of the ¹Σ_g, ¹Σ_u, ³Σ_g, and ³Σ_u symmetries.