Themed collection 2017 PCCP HOT Articles

Part 2 of this duology is devoted to extended solids, polymorphism and phase diagrams, to which we apply the generalized maximum hardness principle. We illustrate the applicability of the principle to a broad range of phenomena and distinct systems and propose its reformulation.

Part 1 of this duology is devoted to isolated atoms and molecules, and to chemical reactions between them; we introduce here basic concepts beyond the Generalized Maximum Hardness Principle, and the corresponding Minimum Polarizability Principle, and we illustrate applicability of both principles to a broad range of chemical phenomena and distinct systems in the gas phase.

The BET study provides the nature of the reaction mechanism by finding the electronic flow processes along the reaction progress.

Organic/oxide interfaces exhibit an energy-level-alignment universal behaviour when a bias is applied. Coulomb-blockade regime is ruled by the organic electronegativity.

Microfluidic devices allow actuation on the microscale, while in situ SAXS allows visualization of these effects in relevant systems.

In living organisms the aqueous medium is used for providing low friction forces. This is achieved by synergistic actions of different biomolecules that together accomplish a high load bearing capacity and sustain an easily sheared water layer.

This perspective discusses the fundamental processes behind electrosorption at charged interfaces, and highlights advances in electrode design for sustainable technologies in water purification and ion-selective separations.

Comparisons of science and technology between these solid and liquid surfaces would be a good navigation for current-to-future developments.

Controlled assembled micro-/nanomotors are driven in fluid by near infrared light. The behaviour and mechanism of self-thermophoretic motion are reviewed.

Surface science, which spans the fields of chemistry, physics, biology and materials science, requires information to be obtained on the local properties and property variations across a surface.

Colloidal diffusion in confined geometries is analysed at the level of anisotropic pair densities.

A rational approach, aiming at constructing a unified theory of hydrotropy, will be presented based upon the first principles of statistical thermodynamics.

Multiscale molecular simulations that combine and systematically link several hierarchies can provide insights into the evolution and dynamics of hierarchical peptide self-assembly from the molecular level to the mesoscale.

We review near-infrared photochemistry at interfaces based on upconverting nanoparticles, highlight its potential applications, and discuss the challenges.

Artistic representation of limited valance units consisting of a soft core (in blue) and a small number of flexible bonding patches (in orange).

Ultrafast two-dimensional electronic spectroscopy reveals vibronically-assisted coherent charge transport and separation in organic materials and opens up new perspectives for artificial light-to-current conversion.

Correlation between aerosol yields and the decomposition of oxidized intermediates during gas phase ozonolysis at different pressures.

We examine the characterization of carbon nitrides and provide a perspective on their functional properties as next-generation materials.

Azaporphyrinoids, such as phthalocyanines (Pcs), tetraazaporphyrins (TAPs), and tetrabenzotriazacorroles (TBCs), are some of the most well-known and successful artificial dyes and pigments in modern material chemistry.

Tetrel, pnictogen and chalcogen-bonded complexes: old bonds but new names.

Small molecule electron acceptors pairing with wide bandgap or narrow bandgap electron donors are reviewed and discussed for fullerene-free organic solar cells.

Ordinary ice at low temperature: what about collective nuclear quantum effects in its chiral six rings?

The preparation of dispersions of 2D materials in various solvents, as well as the characterization methods, is critically reviewed.

A scheme for the prediction of the kinetic and thermodynamic stability of Togni-type reagents is presented. The scheme is evaluated based on computations of the isomerization and transition state energies of an array of more than 600 compounds.

A simple approach to estimate the electronic coupling for photoinduced charge separation in materials and biomolecules is proposed.

Excess electron induces proton transfer in the dimer of oxalic acid and leads to formation of very stable anions.

Real-time observation of the ultrafast motions of leucine side chains within model peptides at the water–air interface with representative folds – α-helix, 3₁₀-helix, β-strand – show that interfacial dynamics are mostly determined by surface interactions.

Prefibrillar species cause a significant reduction in the bending modulus of lipid bilayers, without large-scale morphological disruption.

We report a comparison of the vibrational quantum dynamics based on the analysis of the low energy spectra of ¹³CHF₃ and ¹²CHF₃ from the THz (FIR) range to the ν₁ fundamental at high resolution ( or Doppler limited).

A novel indoline assisted InBT system displayed a visible colour transitions from pink to orange to yellow in chloroform owing to the photooxidation of N,N-dimethyl indoline by light irradiation at excitation wavelengths of 320 and 500 nm, which leads to spherical assemblies.

A proof of principle for an ultrafast molecular shuttle based on the light-operated movement of a styryl dye inside cucurbit[7]uril was described.

Excited-state proton transfer in gas-phase fluorescein monoanions results in a broad, featureless emission band and a large Stokes shift compared to resorufin, which shares the same xanthene core structure.

Defocused scattering patterns allowed us to resolve both in-plane and out-of-plane angles of single AuMRs.

Highly-ordered, large-scale stripe patterns could be formed simultaneously on both the inner and outer surfaces of capillary tubes with orthogonal orientations.

We have measured high-resolution angular distributions of methane scattered from a Ni(111) surface at incident energies between 68.9 meV and 108.6 meV.

Protonation of a neutral guanosyl radical at the N7 position in neutral aqueous solution has been proved by the TR CIDNP technique.

Master equation was utilized to track the time evolution in a self-assembly process.

Non-isothermal magnetic studies can be used to estimate the activation energy of cooperative spin transition.

Single water droplet electrochemistry investigated for the first time, reveals the biphasic kinetics of ion transfer within water-in-oil emulsions.

The interference is supported by two distinct dynamical scenarios controlled by two exit channel conical intersections between the πσ* states and the ground electronic state.

Slow electron–hole recombination, characterized by the bimolecular coefficient k₂ in hybrid organic–inorganic perovskites (HOIPs), can be quantitatively accounted for by phonon-assisted processes.

Vanadium redox flow batteries (VRFBs) represent a promising solution to grid-scale energy storage, and understanding the reactivity of electrode materials is crucial for improving the power density of VRFBs.

By modifying an established hybrid imaging sequence called Rapid Acquisition by Sequential Excitation and Refocusing (RASER) so as to obtain Echo-Shifted RASER sequences, we show how one can tune the contrast due to inhomogeneous T^inh₂ decay.

The electronic, magnetic, and topological properties of a CoBr₂ monolayer are studied in the framework of density-functional theory (DFT) combined with tight-binding (TB) modeling in terms of the Wannier basis.

The fragmentation dynamics of 2,6- and 3,5-difluoroiodobenzene after iodine 4d inner-shell photoionization with soft X-rays are studied using coincident electron and ion momentum imaging.

Under electric control, nanoparticles are used as electromechanical actuators for releasing DNA from hydrogel by dehybridization.

The shielding cone in spherical aromatic fullerenes is of long-range character and permits multiple orientations.

We present the first analysis of high resolution infrared spectra for trisulfane, a candidate to measure molecular parity violation.

The recently observed cage-like borospherenes D_2d B₄₀^−/0 and C₃/C₂ B₃₉⁻ have attracted considerable attention in chemistry and materials science.

Adiabatic molecular spin-quenching during the approach of O₂ to Cu(111) and Cu_ML/Ru(0001) surfaces.

The interaction of spherical anions and cations with a model amide is additive, except for salts containing the guanidinium cation.

The very strong O–H/M interaction between a water molecule and a neutral square-planar complex (−9.83 kcal mol⁻¹) is calculated using a quantum chemical method.

The NMR chemical shift variation of H₂O varied with the component ion and reflected the kosmotropicity quantitatively in hydrated ionic liquids.

Despite lacking a stereocenter, light-driven cyclohexenylidene-pyrrolinium molecular motors achieve unidirectional rotary motion through the asymmetry afforded by the puckered cyclohexenylidene.

Unravelling the atomic structure and chemical species of interfacial defects is critical to understanding the origin of interfacial properties in many heterojunctions.

Alpha-tocopherols (α-toc; vitamin E) play a crucial role in protecting biological membranes from free radicals.

A novel computational method to analyze jointly the vibrational fluctuations and the conformational dynamics of peptides and proteins in water at equilibrium.

Free energy barrier as a function of applied potential for the Oxygen Reduction Reaction (ORR) on Pt(111) surface.

By aging, we draw glassy polymer films to a thermodynamic state, the ideal glass, with the entropy of the crystal.

Geminate recombination of 24 radical anions (M˙⁻) with solvated protons (RH₂⁺) was studied in tetrahydrofuran (THF) with pulse radiolysis.

The cohesive energy of bulk copernicium is accurately determined using the incremental method within a relativistic coupled-cluster approach.

The combination of infrared spectroscopy and quantum chemical calculations unravels the salient properties of the bifurcated CH⋯O ionic hydrogen bond typical for the PAH⁺–H₂O interaction.

Herein, we systematically explored the electronic properties of Sc-based MXenes via first-principles calculations, with the aim to extend their applicability.

A macroscopic parameter, such as medium viscosity, can be used to fine tune chemical chaos in a reaction–diffusion–convection system.

The electronic structure of the small iron-oxo oligomers forming in iron-(III) aqueous solutions is determined from liquid jet photoelectron spectroscopy.

Nonequilibrium solvation effects need to be treated properly in the study of electronic absorption processes of solutes since solvent polarization is not in equilibrium with the excited-state charge density of the solute.

We present the updated and extended GMTKN55 benchmark database for more accurate and extensive energetic evaluation of density functionals and other electronic structure methods with detailed guidelines for method users.

The stabilized Criegee intermediates formed from large, biogenic VOC often have multiple unimolecular decay channels with high rate coefficients.

Anion photoelectron spectroscopy and computational chemistry study of the role of torsional motions in the electronic relaxation of PYP chromophores.

The present calculations show a series of semi-transition-metal borides with the long-assumed I4/mcm symmetry are dynamically unstable and I4/m structure is predicted to be both energetically and dynamically stable by freezing the unstable phonon mode.