Recent progress in the development of thermal interface materials: a review
Recent progress in the development of thermal interface materials.
Viscosity models for ionic liquids and their mixtures
Review of principles and limitations of viscosity models for ionic liquids and their mixtures focusing on the use of inappropriate mixing rules for molten salts.
Grazing incidence fast atom diffraction, similarities and differences with thermal energy atom scattering (TEAS)
In the elastic regime, GIFAD is equivalent to TEAS with an effective energy E⊥ between 1 meV and 1 eV providing a high sensitivity to topology and to attractive forces. The inelastic regime merges to the classical limit and is still in development.
Ultrafast processes: coordination chemistry and quantum theory
The correlation between electronic densities and active molecular vibrations drives the spin–vibronic mechanism of ultrafast decays in coordination chemistry.
Thermal enhancement of upconversion emission in nanocrystals: a comprehensive summary
Thermal enhancement of upconversion luminescence in lanthanide-doped nanocrystals are summarized and the enhancement mechanism is discussed in detail with a fresh perspective.
Metal clusters synthesized in helium droplets: structure and dynamics from experiment and theory
In this Perspective we present the state of the art of creating mixed metal clusters in the superfluid droplet environment and their investigation through a successful interplay between experimental characterization and theoretical modelling.
Long-lived electrets and lack of ferroelectricity in methylammonium lead bromide CH3NH3PbBr3 ferroelastic single crystals
Accumulation of CH3NH3+ and Br− ionic species at the ferroelastic domain boundaries creates a polar electret state in the hybrid perovskite CH3NH3PbBr3 that mimics a ferroelectric P(E) hysteresis loop.
Character angle effects on dissociated dislocation core energy in aluminum
Dislocation core energy is an important property in materials mechanics but can only be obtained from atomistic simulations.
Halogen molecular modifications at high pressure: the case of iodine
Using X-ray absorption spectroscopy and atomistic modeling, we demonstrate that in halogens, the formation of a connected molecular structure takes place at pressures well below metallization.
Unveiling the stability of Sn/Si/graphite composites for Li-ion storage by physical, electrochemical and computational tools
Complex materials composed of two and three elements with high Li-ion storage capacity are investigated and tested as lithium-ion battery (LiB) negative electrodes.
Structure, dynamics and transport behavior of migrating corrosion inhibitors on the surface of calcium silicate hydrate: a molecular dynamics study
The incorporation of a corrosion inhibitor into a cement-based material can enhance the durability of the reinforced concrete.
Theoretical H + O3 rate coefficients from ring polymer molecular dynamics on an accurate global potential energy surface: assessing experimental uncertainties
Thermal rate coefficients and kinetic isotope effects have been calculated for the reaction H + O3 → OH + O2 based on an accurate potential energy surface, using ring polymer molecular dynamics, quasi-classical trajectory and variational transition-state theory.
Small energy gap revealed in CrBr3 by scanning tunneling spectroscopy
Using scanning tunneling spectroscopy (dI/dV) measurements, small energy gap was revealed in CrBr3 flakes.
The H2+ + HD reaction at low collision energies: H3+/H2D+ branching ratio and product-kinetic-energy distributions
The reactions between H2+ and HD forming H3+ + D as well as H2D+ + H were measured at collision energies between 0 and kB·30 K and a resolution of 75 mK and the H3+/H2D+ product branching ratio and the product kinetic-energy distribution were determined.
Superparamagnetic behaviour of metallic Co nanoparticles according to variable temperature magnetic resonance
Combined power of 59Co Internal Field nuclear magnetic resonance (IF NMR) and ferromagnetic resonance (FMR) allows studying structure and morphology of metallic Co nanoparticles.
The crystallization enthalpy and entropy of protein solutions: microcalorimetry, van't Hoff determination and linearized Poisson–Boltzmann model of tetragonal lysozyme crystals
Microcalorimetric and van't Hoff determinations as well as a theoretical description provide a consistent picture of the crystallization enthalpy and entropy of protein solutions and their dependence on physicochemical solution parameters.
Anion effects on Li ion transference number and dynamic ion correlations in glyme–Li salt equimolar mixtures
Cation–anion interactions and Li ion coordination structure have a significant impact on dynamic ion correlations and Li ion transference number of glyme–Li salt molten mixtures.
Theoretical understanding of the properties of stepped iron surfaces with van der Waals interaction corrections
The stepped surfaces in nanoscale zero-valent iron (nZVI) play an essential role for environmental application.
Functionalised nanoclays as microstructure modifiers for calcium and magnesium silicate hydrates
Halloysite nanotubes with carboxylic or polycarboxylic functionalities can affect the growth of calcium and magnesium silicate hydrates at the nanoscale.
Insights into the translational and rotational dynamics of cations and anions in protic ionic liquids by means of NMR fast-field-cycling relaxometry
NMR Fast-Field-Cycling (FFC) relaxometry provides important information about translational and rotational dynamics of hydrogen bonded protic ionic liquids (PILs).
Theoretical study of the pyrolysis of β-1,4-xylan: a detailed investigation on unimolecular concerted reactions
A theoretical study of the thermal decomposition of β-1,4-xylan, a model polymer of hemicelluloses, is proposed for the first time.
Intramolecular charge transfer excitation induced by CH3O substitution in the 3-methoxy-1-propoxy radical
The charge-transfer excited state of 3-methoxy-1-propoxy has a conical intersection with the CO excited state, which changes its LIF spectrum.
Relaxometry models compared with Bayesian techniques: ganglioside micelle example
The developed Bayesian technique provide progress in model comparison (right panel), compared to the corresponding ambiguous χ2-best fit (left panel).
Single metal atom anchored on a CN monolayer as an excellent electrocatalyst for the nitrogen reduction reaction
The behavior of single-atom catalysts on a CN monolayer in nitrogen reduction reactions (NRRs) has been studied, the figure shows the free energy change of potential determining step of NRR on various single metal atoms supported on CN monolayer.
Probing hyperconjugative aromaticity in 2H-pyrrolium and cyclopentadiene containing group 9 transition metal substituents: bridged carbonyl ligands can enhance aromaticity
Bridged carbonyls can enhance hyperconjugative aromaticity of group 9 transition metal disubstituted 2H-pyrrolium and cyclopentadiene.
Simulation of UV absorption spectra and relaxation dynamics of uracil and uracil–water clusters
UV Spectroscopy and relaxation dynamics of uracil in the gas phase and in aqueous solution resolved using ADC(2) based trajectory-surface-hopping calculations.
Effects of bending excitation on the reaction dynamics of fluorine atoms with ammonia
Exciting a low-frequency bending mode enhances a reaction much more than exciting a high-frequency stretching mode.
How to reprogram the excitonic properties and solid-state morphologies of π-conjugated supramolecular polymers
Redox-assisted assembly offers new avenues to optimize the excitonic properties and solid-state morphologies of water-soluble perylene bisimide supramolecular polymers.
A theoretical investigation into the role of catalyst support and regioselectivity of molecular adsorption on a metal oxide surface: NO reduction on Cu/γ-alumina
The role of catalyst support and regioselectivity of molecular adsorption on a metal oxide surface is investigated for NO reduction on a Cu/γ-alumina heterogeneous catalyst.
Modulation of the adsorption chemistry of a precursor in atomic layer deposition to enhance the growth per cycle of a TiO2 thin film
This study investigates the chemical reaction mechanism of the ALD to obtain a designated growth behaviour in theoretical and experimental way, hence, provides significant implications for understanding the ALD mechanism based on the DFT calculation.
New atomic-scale insights into the I/Ni(100) system: phase transitions and growth of an atomically thin NiI2 film
We use a traditional surface science approach to create and study an atomically thin NiI2 film (a promising two-dimensional ferromagnetic material) formed on Ni(100) substrate as a result of molecular iodine adsorption.
An effective potential for Frenkel excitons
EOP-TI – an approach for truly efficient calculations of both Förster and Dexter excitonic couplings.
Structural and optical properties of Be, Mg and Ca nanorods and nanodisks
Nanorods and nanodisks of Be, Mg, and Ca with different shapes and sizes have been theoretically studied.
Complexity of a peroxidase–oxidase reaction model
The peroxidase–oxidase reaction was he first (bio)chemical reaction to show chaotic dynamics. Here, we show that the rich complex dynamics observed in a detailed model of the reaction changes dramatically with changes in enzyme concentration.
Photoelectron spectroscopy and theoretical study of AlnC5−/0 (n = 1–5) clusters: structural evolution, relative stability of star-like clusters, and planar tetracoordinate carbon structures
The structures of AlC5−/0 and Al2C5−/0 are linear while those of Al3C5−/0, Al4C5−/0, and Al5C5−/0 are two-dimensional.
Anti-alignment driven dynamics in the excited states of molecules under strong fields
We develop two novel models of the H2+ molecule and its isotopes from which we assess quantum mechanically and semi-classically whether the molecule anti-aligns with the field in the first excited state.
Development of coarse-grained force field for alcohols: an efficient meta-multilinear interpolation parameterization algorithm
CG mapping of water, propane, and propanol in the OPT1.35 FF; the basic procedures of a meta-multilinear interpolation parameterization algorithm.
A DFT-based microkinetic study on methanol synthesis from CO2 hydrogenation over the In2O3 catalyst
CO2 conversion to methanol and CO is studied by DFT-based microkinetic simulations over the defective cubic In2O3 catalyst.
Single transition metal anchored C9N4 sheets as an efficient catalyst for CO oxidation: a first-principles study
Single Ni/Co anchored C9N4 sheet works as an efficient catalyst for CO oxidation.
Electron transfers in graphitized HZSM-5 zeolites
After adsorption of guest molecules in graphitized HZSM-5 zeolites, the charge separated states are stabilized and an electrochemical response is measured for the first time in these systems highlighting the role played by graphite.
The role of platinum on the NOx storage and desorption behavior of ceria: an online FT-IR study combined with in situ Raman and UV-vis spectroscopy
Elucidating the role of platinum on NOx storage/desorption behavior of ceria by online gas-phase analysis combined with in situ spectroscopy.
Magnetic anisotropy in YbIII complex candidates for molecular qubits: a theoretical analysis
The magnetic properties of mononuclear YbIII complexes have been explored by using multiconfigurational CASPT2/RASSI calculations.
A general approach to study molecular fragmentation and energy redistribution after an ionizing event
We propose to combine quantum chemical calculations, statistical mechanical methods, and photoionization and particle collision experiments to unravel the redistribution of internal energy of the furan cation and its dissociation pathways.
Electrochemical characterization and thermodynamic analysis of TEMPO derivatives in ionic liquids
In this study we tailor the reversibility of the reduction process of three TEMPO derivatives – TEMPOL, 4-cyano-TEMPO, and 4-oxo-TEMPO – using ionic liquids.
Scaling analyses for hyperpolarization transfer across a spin-diffusion barrier and into bulk solid media
Quantitative scaling analyses based on mass and energy transport analogies enable rate-limiting processes to be established in hyperpolarization transfer phenomena.
Extending conceptual DFT to include additional variables: oriented external electric field
The extension of the E = E[N, v] functional for exploring chemical reactivity in a conceptual DFT context to include external electric fields is discussed.
Investigating the mapping of chromophore excitations onto the electron detachment spectrum: photodissociation spectroscopy of iodide ion–thiouracil clusters
Near threshold photoexcitation of iodide–thiouracil clusters explores the coupling of nucleobase centred excitations onto the electron detachment spectrum.
The rational design of Li-doped nitrogen adsorbents for natural gas purification
Lithium (Li)-doped polycyclic aromatic hydrocarbons showed a high potential for N2 removal from natural gas. Li doping significantly increases the gas adsorption energies resulting in considerable N2 adsorption selectivity.
The dependence of the boson peak on the thickness of Cu50Zr50 film metallic glasses
In this study, intensive calculations were performed to investigate the behavior of the low-temperature excess heat capacity of Cu50Zr50 ultrathin film metallic glasses.
Substitution effect on the nonradiative decay and trans → cis photoisomerization route: a guideline to develop efficient cinnamate-based sunscreens
Para-substituted cinnamates are promising sunscreen reagents. They undergo efficient multistep nonradiative decay via the 1nπ* (and/or 3nπ*) and 3ππ* states and finally trans → cis photoisomerization. Para-substitution stabilizes π orbitals and enhances the photoisomerization.
Molecular insights on the dynamic stability of peptide nucleic acid functionalized carbon and boron nitride nanotubes
The rational design of self-assembled nanobio-molecular hybrids of peptide nucleic acids with single-wall nanotubes rely on understanding how biomolecules recognize and mediate intermolecular interactions with the nanomaterial's surface.
Coupling of mechanical deformation and reaction in mechanochemical transformations
Co-deformation and forced mixing contribute to the rate of chemical reaction between molecular solids subjected to mechanical processing.
Tuning the transition barrier of H2 dissociation in the hydrogenation of CO2 to formic acid on Ti-doped Sn2O4 clusters
Schematic representation of Ti-doping on a pure Sn2O4 cluster for the hydrogenation of CO2 to HCOOH via a hydride pathway.
Mechanism and kinetics characteristic of self-discharge of FeS2 cathodes for thermal batteries
The self-discharge kinetics of FeS2 cathodes can be exactly quantified by the combined-discharge method.
Atomistic description of plasmonic generation in alloys and core shell nanoparticles
Using the ex-DIM we show and explain why the position of surface plasmon resonances of alloys follow Vegard's linear relationship with the ratio of the constituents and why the polarizability is non-linear with mixing ratio and geometry dependent.
H2-oxidation driven by its behavior of losing an electron over B-doped TiO2 under UV irradiation
Doable H2 photocatalytic oxidation over B-TiO2 in thermodynamics would be controlled by the kinetics (H2 losing-an-electron behavior).
Relation between structural patterns and magnetism in small iron oxide clusters: reentrance of the magnetic moment at high oxidation ratios
Unexpected reentrance of magnetism in iron oxide nanoparticles at high oxidation ratios.
Spin-state energetics of metallocenes: How do best wave function and density functional theory results compare with the experimental data?
Benchmarking quantum-chemical methods against experiment-derived spin-state energetics of metallocenes.
Lithium vanadium oxide (Li1.1V3O8) thick porous electrodes with high rate capacity: utilization and evolution upon extended cycling elucidated via operando energy dispersive X-ray diffraction and continuum simulation
Thick electrode design and charge transport across electrode were probed via operando EDXRD and an expanded continuum model.
Surface chemical trapping of optical cycling centers
Quantum information processors are proposed, based on optical cycling centers trapped attached to a surface.
Molecular spin echoes; multiple magnetic coherences in molecule surface scattering experiments
In this paper we demonstrate that a molecular beam of hydrogen molecules can be magnetically manipulated to produce multiple coherences in the molecular interference pattern.
Alkali metal adsorption on metal surfaces: new insights from new tools
A combined study of density functional theory calculations and 3He spin echo spectroscopy, finds sodium to change adsorption site on Ru(0001), from hollow to top, as the coverage is reduced.
Dynamics of third order direct three-body recombination of heavy ions
Dynamics of direct three-body recombination of cesium and fluoride (iodide) ions in the presence of argon (xenon) atoms is studied.
The development of a full range analytical interatomic potential
A chronological account is given to the development of a full range interatomic potential.
About this collection
Welcome to our online rolling collection of the hottest work published in PCCP. Here we feature all of the 2021 articles highlighted as HOT by our Editors and Referees. Congratulations to all those featured!