Opportunities and challenges in energy and electron transfer of nanocluster based hybrid materials and their sensing applications
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.
Quantum approaches to vibrational dynamics and spectroscopy: is ease of interpretation sacrificed as rigor increases?
The subject of this Perspective is quantum approaches, beyond the harmonic approximation, to vibrational dynamics and IR spectroscopy.
Thermochemistry of germanium and organogermanium compounds
This article reviews the current state of thermochemistry (enthalpies of formation) of germanium and organogermanium compounds.
Surface and interface design for heterogeneous catalysis
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.
Coupled double triplet state in singlet fission
The highly unusual state, 1(TT), is a coupled, double triplet state that has recently garnered significant attention.
Possible relations between supercooled and glassy confined water and amorphous bulk ice
A proposed relaxation scenario of bulk water based on studies of confined water and low density amorphous ice.
A perspective on quantum mechanics and chemical concepts in describing noncovalent interactions
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.
Supersolidity of undercoordinated and hydrating water
Electrostatic polarization or molecular undercoordination endows the supersolidity by shortening and stiffening the H–O bond and lengthening and softening the O:H nonbond, deepening the O 1s energy level, and prolonging the photoelectron and phonon lifetime. The supersolid phase is less dense, viscoelastic, mechanically and thermally more stable, which offsets boundaries of structural phases and critical temperatures for phase transition of the coordination-resolved core–shell structured ice such as the ‘no man's land’ supercooling and superheating.
Two dimensional boron nanosheets: synthesis, properties and applications
As a material generating increasing interest, boron nanosheets have been reviewed from the perspective of their synthesis, properties, application and possible research directions.
Explicit vs. implicit electronic polarisation of environment of an embedded chromophore in frozen-density embedding theory
A comparison of strategies to account for environment polarisation in Frozen Density Embedding Theory (FDET).
Towards the SMART workflow system for computational spectroscopy
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?
Oil/water separation based on natural materials with super-wettability: recent advances
This review summarizes the recent developments of oil/water separation by natural superwetting materials, including the superwettability, separating method, and mechanism.
Block copolymer self-assembly in ionic liquids
Recent developments in block copolymer self-assembly in ionic liquids are reviewed from both fundamental and applied aspects.
Amide–imide tautomerization in the glutamine side chain in enzymatic and photochemical reactions in proteins
Amide–imide tautomerization in Gln is critical in the mechanisms of enzyme-catalyzed hydrolysis of GTP and light-induced activation of BLUF domains.
Superatom chemistry: promising properties of near-spherical noble metal clusters
Atomic angular moments are nearly quenched in bonded structures, but superatoms in cylindrical environments develop molecular orbital moments.
Solution-processed resistive switching memory devices based on hybrid organic–inorganic materials and composites
We review emerging low-cost solution-processed resistive random-access memory (ReRAM) made of either hybrid nanocomposites or hybrid organo-lead halide perovskites.
The integration of experiment and computational modelling in heterogeneously catalysed ammonia synthesis over metal nitrides
The integration of experimental studies and computational modelling is a powerful approach for the enhanced understanding of ammonia synthesis mechanisms and for the design of new catalysts.
The metal–ionic liquid interface as characterized by impedance spectroscopy and in situ scanning tunneling microscopy
Electrochemical measurements including impedance spectroscopy and in situ scanning tunneling microscopy were performed to study the interface between solid electrodes and ionic liquids. We could reveal that the double layer rearrangement processes are not instantaneous, but that the ions can form ordered clusters at the interface.
Tracing feed-back driven exciton dynamics in molecular aggregates
Excitation, exciton transport, dephasing and energy relaxation, and finally detection processes shift molecular systems into a specific superposition of quantum states causing localization, local heating and finally excitonic polaronic effects.
Changing relations between proteins and osmolytes: a choice of nature
The stabilization and destabilization of the protein in the presence of any additive is mainly attributed to its preferential exclusion from protein surface and its preferential binding to the protein surface, respectively.
Photoinduced charge transfer by one and two-photon absorptions: physical mechanisms and applications
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.
What's in a name? ‘Coinage-metal’ non-covalent bonds and their definition
Isomorphism among angular geometries of halogen- and ‘coinage metal’-bonded complexes of water.
Is a cross-β-sheet structure of low molecular weight peptides necessary for the formation of fibrils and peptide hydrogels?
Using both theory and experiment, we identify two oligomer structures formed by tripeptides in aqueous solutions.
Hydrogen bond network structures of protonated short-chain alcohol clusters
Protonated alcohol clusters enable extraction of the physical essence of the nature of hydrogen bond networks.
Understanding the ionic conductivity maximum in doped ceria: trapping and blocking
Ionic conductivity is systematically predicted by only a few migration energies from first-principles DFT calculations combined with Kinetic Monte Carlo simulations.
Spectral and energy transfer in Bi3+–Ren+ (n = 2, 3, 4) co-doped phosphors: extended optical applications
Bismuth with [Xe]4f145d106s26p3 electronic configuration is considered as ‘a wonder metal’ due to its diverse oxidation states and multi-type electronic structures.
Design and properties of functional zwitterions derived from ionic liquids
Component cation and anion of ionic liquid are covalently tethered to prepare functional zwitterion.
Multi-fuel surrogate chemical kinetic mechanisms for real world applications
The most important driving force for development of detailed chemical kinetic reaction mechanisms in combustion is the desire by researchers to simulate practical systems.
How nature covers its bases
The response of nucleobases to UV radiation depends on structure in subtle ways, as revealed by gas-phase experiments.
Influence of additives on thermoresponsive polymers in aqueous media: a case study of poly(N-isopropylacrylamide)
Thermoresponsive polymers (TRPs) in different solvent media have been studied over a long period and are important from both scientific and technical points of view.
On the prediction of core level binding energies in molecules, surfaces and solids
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.
Necessary and sufficient conditions for the successful three-phase photocatalytic reduction of CO2 by H2O over heterogeneous photocatalysts
Artificial photosynthesis has recently drawn an increasing amount of attention due to the fact that it allows for direct solar-to-chemical energy conversion.
New tricks for old dogs: improving the accuracy of biomolecular force fields by pair-specific corrections to non-bonded interactions
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.
Mechanisms ruling the partition of solutes in ionic-liquid-based aqueous biphasic systems – the multiple effects of ionic liquids
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.
Thermal, electrochemical and radiolytic stabilities of ionic liquids
Ionic liquids show instability when exposed to high temperature, to high voltage as electrolytes, or under irradiation.
Harnessing complexity in molecular self-assembly using computer simulations
Computer simulations offer a powerful strategy to explore self-assembly with atomic resolution. Here, we review recent computational studies focusing on both thermodynamic and kinetic aspects.
Nanocatalysts for hydrogen evolution reactions
Hydrogen fuel is among the cleanest renewable resources and is the best alternative to fossil fuels for the future.
Three-dimensional porous graphene networks expand graphene-based electronic device applications
In recent years, there has been increasing demand for 3D porous graphene structures with excellent 2D characteristics for developing attractive graphene device applications.
Molecular cocrystals: design, charge-transfer and optoelectronic functionality
This perspective article primarily focuses on the research work related to optoelectronic properties of organic charge transfer cocrystals.
Spectroscopy of prospective interstellar ions and radicals isolated in para-hydrogen matrices
The p-H2 matrix-isolation technique coupled with photolysis in situ or electron bombardment produces protonated or hydrogenated species important in astrochemistry.
Multiscale methods framework: self-consistent coupling of molecular theory of solvation with quantum chemistry, molecular simulations, and dissipative particle dynamics
In this work, we will address different aspects of self-consistent field coupling of computational chemistry methods at different time and length scales in modern materials and biomolecular science.
Field-, strain- and light-induced superconductivity in organic strongly correlated electron systems
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.
The next generation vanadium flow batteries with high power density – a perspective
The development and perspectives of vanadium flow batteries with high power density are reviewed and summarized.
The σ-hole revisited
A covalently-bonded atom typically has a region of lower electronic density, a “σ-hole,” on the side of the atom opposite to the bond, approximately along its extension. There is often a positive electrostatic potential (strongest shown in red) associated with a σ-hole, although it may deviate from the extension of the bond.
Steering on-surface reactions with self-assembly strategy
A general picture illustrating three main effects of the self-assembly strategy on steering surface reactions.
The generalized maximum hardness principle revisited and applied to solids (Part 2)
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.
The generalized maximum hardness principle revisited and applied to atoms and molecules
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.
Plasmon lasers: coherent nanoscopic light sources
Plasmon lasers are a new class of coherent light sources that use metals for light localization and amplification.
Hydrogen bonds, and σ-hole and π-hole bonds – mechanisms protecting doublet and octet electron structures
For various interactions electron charge shifts try to protect the former doublet or octet electronic structure of the Lewis acid centre.
Real-time fluorescence quenching-based detection of nitro-containing explosive vapours: what are the key processes?
We present a holistic perspective on real-time sensing via fluorescence quenching and identify the key processes behind the response.
Curly arrows, electron flow, and reaction mechanisms from the perspective of the bonding evolution theory
The BET study provides the nature of the reaction mechanism by finding the electronic flow processes along the reaction progress.
Dynamics theory for molecular liquids based on an interaction site model
Dynamics theories for molecular liquids based on an interaction site model have been developed over the past few decades and proved to be powerful tools to investigate various dynamical phenomena.
Long-lived luminescence of silicon nanocrystals: from principles to applications
Understanding parameters affecting the luminescence of silicon nanocrystals will guide the design of improved systems for a plethora of applications.
Recent research progress in non-aqueous potassium-ion batteries
The recent research progress in non-aqueous potassium-ion batteries is summarized and the challenges and future research opportunities are briefly discussed.
Catalytic CVD synthesis of boron nitride and carbon nanomaterials – synergies between experiment and theory
We present a perspective demonstrating the importance of synergy between experiment and theory for modern nanomaterial synthesis.
Dichotomy between the band and hopping transport in organic crystals: insights from experiments
The molecular understanding of charge-transport in organic crystals has often been tangled with identifying the true dynamical origin.
The hydrophobic force for bubble–particle attachment in flotation – a brief review
Both exponential decay and power decay laws could be employed to quantitatively describe the hydrophobic force between bubble and particle.
Unveiling universal trends for the energy level alignment in organic/oxide interfaces
Organic/oxide interfaces exhibit an energy-level-alignment universal behaviour when a bias is applied. Coulomb-blockade regime is ruled by the organic electronegativity.
Quantitative probing of subtle interactions among H-bonds in alpha hydroxy carboxylic acid complexes
The alpha OH stretching frequency may be affected upon complexing with water and formic acid.
SAXS on a chip: from dynamics of phase transitions to alignment phenomena at interfaces studied with microfluidic devices
Microfluidic devices allow actuation on the microscale, while in situ SAXS allows visualization of these effects in relevant systems.
Synergies in lubrication
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.
Electrosorption at functional interfaces: from molecular-level interactions to electrochemical cell design
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.
Solid surface vs. liquid surface: nanoarchitectonics, molecular machines, and DNA origami
Comparisons of science and technology between these solid and liquid surfaces would be a good navigation for current-to-future developments.
The relevance of structural features of cellulose and its interactions to dissolution, regeneration, gelation and plasticization phenomena
The interactions and structural properties of cellulose influence different phenomena.
Self-thermophoretic motion of controlled assembled micro-/nanomotors
Controlled assembled micro-/nanomotors are driven in fluid by near infrared light. The behaviour and mechanism of self-thermophoretic motion are reviewed.
From force curves to surface nanomechanical properties
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
Colloidal diffusion in confined geometries is analysed at the level of anisotropic pair densities.
Unifying hydrotropy under Gibbs phase rule
A rational approach, aiming at constructing a unified theory of hydrotropy, will be presented based upon the first principles of statistical thermodynamics.
Multiscale simulations for understanding the evolution and mechanism of hierarchical peptide self-assembly
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.
Near-infrared photochemistry at interfaces based on upconverting nanoparticles
We review near-infrared photochemistry at interfaces based on upconverting nanoparticles, highlight its potential applications, and discuss the challenges.
About this collection
Welcome to our online collection of PCCP Perspective articles. Here we feature PCCP Perspective articles published in the last three years.
Perspectives are high profile articles that present an authoritative state-of-the-art account of the selected research field. PCCP Perspectives take a wide variety of forms including personal accounts of research, critical analyses of topics of current interest and essential introductions to a field.
Congratulations to all the authors whose articles are featured and we hope readers enjoy this collection.