Hexagonal rare-earth manganites and ferrites: a review of improper ferroelectricity, magnetoelectric coupling, and unusual domain walls
In this review, the multiferroic properties, vortex domain patterns and non-stoichiometric effect in hexagonal rare-earth manganites and ferrites are discussed.
Metal–organic framework-based nanomaterials for photocatalytic hydrogen peroxide production
Metal–organic frameworks act as efficient photocatalysts for visible-light driven hydrogen peroxide production in a single-phase system and two-phase system.
Orientational ordering in heteroepitaxial water ice on metal surfaces
Sum frequency generation spectroscopy uncovers the orientational ordering in crystalline ice films of water grown on Pt(111) and Rh(111).
Large cluster ions: soft local probes and tools for organic and bio surfaces
Large cluster projectiles boost molecular sensitivity in mass spectrometry and open new avenues for physical characterization and nanofabrication.
Probing radical–molecule interactions with a second generation energy decomposition analysis of DFT calculations using absolutely localized molecular orbitals
Proper treatment of intermolecular complexes formed by radicals and closed-shell molecules in energy decomposition analysis of DFT calculations.
Single-molecule functionality in electronic components based on orbital resonances
A gateable single-molecule diode and resonant tunneling diode are realized using molecular orbital engineering in multi-site molecules.
Rotational–vibrational resonance states
All molecular systems possess a significant number of rovibrational resonance states accessible via spectroscopic and scattering experiments, which can also be computed and rationalized by a variety of first-principles quantum-chemical techniques.
Intramolecular vibrational energy redistribution and the quantum ergodicity transition: a phase space perspective
The onset of facile intramolecular vibrational energy flow can be related to features in the connected network of anharmonic resonances in the classical phase space.
Universal crossed beam imaging studies of polyatomic reaction dynamics
Crossed-beam imaging studies of polyatomic reactions show surprising dynamics not anticipated by extrapolation from smaller model systems.
Tumbling with a limp: local asymmetry in water's hydrogen bond network and its consequences
Ab initio molecular dynamics simulations of ambient liquid water and energy decomposition analysis have recently shown that water molecules exhibit significant asymmetry between the strengths of the two donor and/or the two acceptor interactions.
DFT modelling of explicit solid–solid interfaces in batteries: methods and challenges
Density Functional Theory (DFT) calculations of electrode material properties in high energy density storage devices like lithium batteries have been standard practice for decades.
What is “many-body” dispersion and should I worry about it?
“Many-body” dispersion can refer to two distinct phenomena, here termed electronic and atomic many-body effects, both of which cause the dispersion energy to be non-additive.
Soft XAS as an in situ technique for the study of heterogeneous catalysts
Perspectives on the use of soft X-ray absorption spectroscopy as a tool to rationally develop new heterogeneous catalysts.
Designing water splitting catalysts using rules of thumb: advantages, dangers and alternatives
Breaking the OH–OOH scaling relation does not necessarily enhance water splitting electrocatalysis. Seeking “electrocatalytic symmetry” is a suitable alternative.
The challenging playground of astrochemistry: an integrated rotational spectroscopy – quantum chemistry strategy
Astrochemistry: toward the molecular complexity in the interstellar medium.
High throughput sequencing of in vitro selections of mRNA-displayed peptides: data analysis and applications
High-throughput sequencing (HTS) of mRNA display selection of functional peptides.
Probing ultracold chemistry using ion spectrometry
Reactions between KRb molecules at sub-microkelvin temperatures were probed using ion spectrometry.
Approaches to mid-infrared, super-resolution imaging and spectroscopy
Modern microscopy to access super-resolution infrared absorption of materials.
A review of mathematical representations of biomolecular data
Recently, machine learning (ML) has established itself in various worldwide benchmarking competitions in computational biology, including Critical Assessment of Structure Prediction (CASP) and Drug Design Data Resource (D3R) Grand Challenges.
Spin-flip methods in quantum chemistry
This perspective discusses, theory, applications, and recent developments of spin-flip methods in quantum chemistry.
From atoms to aerosols: probing clusters and nanoparticles with synchrotron based mass spectrometry and X-ray spectroscopy
Synchrotron radiation provides insight into spectroscopy and dynamics in clusters and nanoparticles.
Excimer-origin CPL vs. monomer-origin magnetic CPL in photo-excited chiral binaphthyl-ester-pyrenes: critical role of ester direction
1 exhibited opposite Py excimer-origin CPL in chloroform and PMMA film. 2 exhibited mirror-symmetric Py-monomer-origin MCPL.
In cell Gd3+-based site-directed spin labeling and EPR spectroscopy of eGFP
A newly synthesized Gd3+ chelate complex allows in cell spin labeling and detection of eGFP by EPR spectroscopy.
Structural characterization of molybdenum–dinitrogen complex as key species toward ammonia formation by dispersive XAFS spectroscopy
Dispersive XAFS (DXAFS) was used for the structural characterization of a hardly-isolatable molybdenum–dinitrogen complex bearing a PNP-type pincer ligand.
Temperature effects on the ionic conductivity in concentrated alkaline electrolyte solutions
Reactive molecular dynamics simulations show how ion-paring, cross-correlated ion motions and proton transfer contribute to the ionic conductivity in concentrated NaOH solutions at elevated temperatures.
Spectroscopic characterisation of radical polyinterhalogen molecules
Spectroscopic characterisations of the radical polyinterhalogen molecules IF2 and I2F are reported using anion photoelectron spectroscopy.
Controlling the emission frequency of graphene nanoribbon emitters based on spatially excited topological boundary states
Graphene nanoribbons (GNRs) with atomically precise heterojunction interfaces are exploited as nanoscale light emitting devices with modulable emission frequencies.
Linear free energy relationships for transition metal chemistry: case study of CH activation with copper–oxygen complexes
We propose a computational framework for developing Taft-like linear free energy relationships to characterize steric effects on the catalytic activity of transition metal complexes.
Real-time degradation dynamics of hydrated per- and polyfluoroalkyl substances (PFASs) in the presence of excess electrons
Per- and polyfluoroalkyl substances (PFASs) are harmful man-made chemicals that have contaminated several drinking water resources worldwide. Our work provides the first real-time assessment of PFAS degradation in the presence of excess electrons.
Site-dependent selectivity in oxidation reactions on single Pt nanoparticles
Site-dependent selectivity in oxidation reactions on Pt nanoparticles was identified by conducting IR nanospectroscopy measurements while using allyl-functionalized N-heterocyclic carbenes (allyl-NHCs) as probe molecules.
Combining site-directed spin labeling in vivo and in-cell EPR distance determination
Non-canonical amino acid incorporation via amber stop codon suppression and in vivo site-directed spin labeling allow in-cell EPR distance determination in E. coli.
On the development of a gold-standard potential energy surface for the OH− + CH3I reaction
We develop the first accurate full-dimensional ab initio PES for the OH− + CH3I SN2 and proton-transfer reactions treating the failure of CCSD(T) at certain geometries.
The nanoscopic principles of capacitive ion sensing interfaces
Herein we discuss the operational principles of molecular interfaces that specifically recruit ions from an electrolyte solution and report this in a reagentless capacitive manner.
In situ environmental TEM observation of two-stage shrinking of Cu2O islands on Cu(100) during methanol reduction
A distinct two-stage reduction of Cu2O islands under methanol is revealed via combined in situ ETEM, statistical analysis, and DFT calculations.
High-temperature 2D ferromagnetism in conjugated microporous porphyrin-type polymers
The properties of two-dimensional porphyrin-type Fe-aza-CMPs in the presence of CO, CO2, and O2 are studied via density functional theory.
Kinetics of mechanochemical transformations
To help understanding the mechanisms underlying mechanochemical transformations, we propose a kinetic model that relates macroscopic and microscopic scales while accounting for the statistical nature of the mechanical processing of powder.
Two-dimensional hexagonal chromium chalco-halides with large vertical piezoelectricity, high-temperature ferromagnetism, and high magnetic anisotropy
Two-dimensional hexagonal chromium chalco-halides with large vertical piezoelectricity, high-temperature ferromagnetism, and high magnetic anisotropy are predicted by first-principles calculations.
Following the unusual breathing behaviour of 17O-enriched mixed-metal (Al,Ga)-MIL-53 using NMR crystallography
Mixed-metal (Al,Ga)-MIL-53 materials were synthesised and enriched in 17O. An NMR crystallographic approach reveals the cation distribution on the atomic level, and the effect of this on the breathing behaviour of the framework.
Optimized electronic structure and p-band centre control engineering to enhance surface absorption and inherent conductivity for accelerated hydrogen evolution over a wide pH range
Numerous experiments have demonstrated that an appropriate electronic configuration can effectively activate the electrocatalytic activity.
Benzothiadiazole bridged EDOT based donor–acceptor polymers with tunable optical, electrochemical, morphological and electrochromic performance: effects of solvents and electrolytes
We present systematic opto-electrochemical studies of D–A polymer films prepared using different electrolytes and solvents. Significant effects of both the factors on the optical, electrochemical, morphology and electrochromic properties were found.
Quantum-assisted diamagnetic deflection of molecules
We measure the diamagnetic deflection of anthracene and adamantane in a long-baseline matter-wave interferometer.
The missing NH stretch fundamental in S1 methyl anthranilate: IR-UV double resonance experiments and local mode theory
Hydrogen atom dislocation in S1 methyl anthranilate is characterized with infrared spectroscopy, and a novel explanation for the missing S1 NH stretch fundamental is presented.
A kinetic study of the N(2D) + C2H4 reaction at low temperature
The barrierless N(2D) + C2H4 reaction is shown to be much more important to Titan's atmospheric chemistry than previously thought.
Effects of inter-crystalline space on the adsorption of ethane and CO2 in silicalite: implications for enhanced adsorption
Monte Carlo simulations reveal the effects of inter-crystalline space on the adsorption of ethane and CO2 in silicalite
Transport of self-propelled particles across a porous medium: trapping, clogging, and the Matthew effect
Active motion speeds up the transport but also causes accumulation of particles in the medium, which exhibits the symmetry-breaking Matthew effect.
AFIR explorations of transition states of extended unsaturated systems: automatic location of ambimodal transition states
Based on the artificial force induced reaction (AFIR) method, we proposed a procedure to systematically explore ambimodal transition states (TSs) that cause the dynamical bifurcation.
Static field gradient NMR studies of water diffusion in mesoporous silica
Water diffusion inside silica pores shows Arrhenius behavior and slows down when the pore diameter decreases or internal ice forms.
Selective bond-breaking in formic acid by dissociative electron attachment
3D momentum imaging investigation of the dynamics of dissociative electron attachment to formic acid, producing a hydride anion and either formyloxyl or hydrocarboxyl radicals.
Spontaneous mirror symmetry breaking: an entropy production survey of the racemate instability and the emergence of stable scalemic stationary states
Stability of non-equilibrium stationary states and spontaneous mirror symmetry breaking, provoked by the destabilization of the racemic thermodynamic branch, is studied for enantioselective autocatalysis in an open flow system, and for a continuous range n of autocatalytic orders.
Visible-light responsive BiNbO4 nanosheet photoanodes for stable and efficient solar-driven water oxidation
BiNbO4 nanosheet photoelectrode generates efficient water oxidation in an aqueous environment.
One-pot mechanochemical ball milling synthesis of the MnOx nanostructures as efficient catalysts for CO2 hydrogenation reactions
Here, we report on a one-pot mechanochemical ball milling synthesis of manganese oxide nanostructures synthesized at different milling speeds for efficient carbon dioxide reduction catalyst.
Stabilizing the crystal structures of NaFePO4 with Li substitutions
We build a crystal structure database for NaFePO4 by replace Li with Na in LiFePO4, and stabilize the olivine type of NaFePO4 with Li substitutions.
Unified and transferable description of dynamics of H2 dissociative adsorption on multiple copper surfaces via machine learning
Schematic of the developed neural network potential energy surface enabling a unified and transferable description of dynamics of H2 dissociative adsorption on multiple copper surfaces.
Scalable spectrally selective mid-infrared meta-absorbers for advanced radiative thermal engineering
Selective broadband meta-absorbers in the mid-infrared range are achieved using residual fluctuation in diameters of resonators etched by monodisperse colloidal particles.
A model for the effect of ion pairing on an outer sphere electron transfer
Our theory for the effect of ion pairing on electron transfer explains why the chloride ion catalyses copper deposition.
Ultrahigh sensitivity with excellent recovery time for NH3 and NO2 in pristine and defect mediated Janus WSSe monolayers
We demonstrated ultrahigh sensitivity with excellent recovery time for H2S, NH3, NO2, and NO molecules on the sulfur and selenium surfaces of Janus WSSe monolayers using density functional theory.
Nitrogen fixation on a single Mo atom embedded stanene monolayer: a computational study
In this work, we explored the feasibility of transition metal atom embedded stanene as an effective catalyst for the nitrogen reduction reaction (NRR) based on first-principles calculations.
An experimental and computational study on the material dispersion of 1-alkyl-3-methylimidazolium tetrafluoroborate ionic liquids
Analysis of the material dispersion of the 1-alkyl-3-methylimidazolium tetrafluoroborate family of ILs in terms of their molecular structure and resonances.
First principles calculations on order and disorder in La2Ce2O7 and Nd2Ce2O7
Intimacy between collective ion transport and local structure is a key to understanding poorly understood Ln2Ce2O7 to design future SOFCs.
VUV photoionization dynamics of the C60 buckminsterfullerene: 2D-matrix photoelectron spectroscopy in an astrophysical context
We present the photoionization dynamics of the C60 buckminsterfullerene from threshold up to 14.0 eV recorded with VUV synchrotron radiation at the DESIRS beamline at the SOLEIL synchrotron. The relevance for astrophysics is discussed.
A molecular perspective on Tully models for nonadiabatic dynamics
We present a series of standardized molecular tests for nonadiabatic dynamics, reminiscent of the one-dimensional Tully models proposed in 1990.
Exploring cycling induced crystallographic change in NMC with X-ray diffraction computed tomography
This study presents the application of XRD-CT combined with FIB-SEM to analyze the crystal dimensions of LiNi0.33Mn0.33Co0.33O2 electrodes and spatially localise the change in unit cell dimensions as a result of electrochemical cycling.
Electron scattering cross sections from nitrobenzene in the energy range 0.4–1000 eV: the role of dipole interactions in measurements and calculations
Absolute total electron scattering cross sections (TCS) for nitrobenzene molecules with impact energies from 0.4 to 1000 eV have been measured by means of two different electron-transmission experimental arrangements.
Spectroscopic evidence for intact carbonic acid stabilized by halide anions in the gas phase
The whole series of halide anions can stabilize elusive carbonic acid in the gas phase through dual hydrogen bonds.
Solving the Schrödinger equation of the hydrogen molecule with the free-complement variational theory: essentially exact potential curves and vibrational levels of the ground and excited states of Π symmetry
Following a previous study of the Σ states (Phys. Chem. Chem. Phys., 2019, 21, 6327), we solved the Schrödinger equation (SE) of the hydrogen molecule in the ground and excited Π states using the free complement (FC) variational method.
The reconstruction of the symmetry between sublattices: a strategy to improve the transport properties of edge-defective graphene nanoribbon transistors
A strategy that reconstructs the symmetry between the sublattices of graphene is proposed to alleviate the performance degradation of edge-defective graphene transistors.
On the nonadiabatic collisional quenching of OH(A) by H2: a four coupled quasi-diabatic state description
12A, 22A, and 32A electronic states of OH(A) + H2 where conical intersections facilitate the quenching of OH(A) by H2.
Modelling the enthalpy change and transition temperature dependence of the metal–insulator transition in pure and doped vanadium dioxide
We show that a non-collinear spin density GGA+U functional calculation can describe the enthalpy difference (latent heat) of ΔE0 = −44.2 meV per formula unit, similar to the experimental value, between the paramagnetic rutile and the M1 phases of VO2.
Interaction of light with a non-covalent zinc porphyrin–graphene oxide nanohybrid
Fast electron transfer from the photoexcited ZnTPPH singlet state to GO sheets was detected by ultrafast time-resolved transient absorption spectroscopy.
Plasmonic nano-shells: atomistic discrete interaction versus classic electrodynamics models
Using the extended discrete interaction model and Mie theory, we investigate the tunability of the optical polarizability and show the size-dependence of the plasma frequency of small metallic nano-shells in the 1–15 nm size region.
About this collection
Welcome to our online rolling collection of the hottest work published in PCCP. Here we feature all the 2020 PCCP articles highlighted as HOT by the handling editor or our referees. Congratulations to all the authors whose articles are featured.