Themed collection 2024 PCCP HOT Articles

99 items - Showing page 1 of 2
Open Access Perspective

Art, fact and artifact: reflections on the cross-talk between theory and experiment

The traditional synergy between theory and experiment has been made vulnerable by advances in each realm that require highly specialized expertise. Lessons and recommendations are drawn from reviews of several cases.

Graphical abstract: Art, fact and artifact: reflections on the cross-talk between theory and experiment
From the themed collection: 2024 PCCP HOT Articles
Open Access Perspective

Interaction of low-energy electrons with radiosensitizers

We review the progress in low-energy electron collisions with molecular systems relevant to developing new chemo-radiotherapies and provide an experimentalist's perspective of the field.

Graphical abstract: Interaction of low-energy electrons with radiosensitizers
From the themed collection: 2024 PCCP HOT Articles
Perspective

Quantum chemical modeling of hydrogen binding in metal–organic frameworks: validation, insight, predictions and challenges

A detailed chemical understanding of H2 interactions with binding sites in the nanoporous crystalline structure of metal–organic frameworks (MOFs) can lay a sound basis for the design of new sorbent materials.

Graphical abstract: Quantum chemical modeling of hydrogen binding in metal–organic frameworks: validation, insight, predictions and challenges
From the themed collection: 2024 PCCP HOT Articles
Perspective

Theoretical trends in the dynamics simulations of molecular machines across multiple scales

Using multiscale models in computational simulations, the collective motion of an array of molecular machines is regulated under external fields.

Graphical abstract: Theoretical trends in the dynamics simulations of molecular machines across multiple scales
From the themed collection: 2024 PCCP HOT Articles
Open Access Review Article

A review of stimuli-responsive polymer-based gating membranes

The formation and properties of smart (stimuli-responsive) membranes are reviewed, with a special focus on temperature and pH triggering of gating to water, ions, polymers, nanoparticles, or other molecules of interest.

Graphical abstract: A review of stimuli-responsive polymer-based gating membranes
From the themed collection: 2023 PCCP Reviews
Communication

Probing local charge transfer processes of Pt–Au heterodimers in plasmon-enhanced electrochemistry by CO stripping techniques

CO-stripping experiments are employed as a highly structure-sensitive and in situ strategy to explore plasmon-enhanced electrooxidation reactions on Pt–Au heterodimers.

Graphical abstract: Probing local charge transfer processes of Pt–Au heterodimers in plasmon-enhanced electrochemistry by CO stripping techniques
From the themed collection: 2024 PCCP HOT Articles
Communication

Classically forbidden nonadiabatic transitions in multidimensional chemical dynamics

An accurate method is proposed to deal with such nonadiabatic transitions as those energetically inaccessible, namely, classically forbidden transitions.

Graphical abstract: Classically forbidden nonadiabatic transitions in multidimensional chemical dynamics
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Photochemical formation of the elusive Dewar isomers of aromatic systems: why are substituted azaborines different?

Quantum-chemical calculations combined with molecular-dynamics simulations reveal mechanisms for improving the quantum yields by which aromatic compounds form their non-aromatic Dewar isomers, with potential implications in solar-energy storage.

Graphical abstract: Photochemical formation of the elusive Dewar isomers of aromatic systems: why are substituted azaborines different?
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Solvent-induced dual nucleophiles and the α-effect in the SN2 versus E2 competition

We have quantum chemically investigated how microsolvation affects the various E2 and SN2 pathways, their mutual competition, and the α-effect of the model reaction system HOO(H2O)n + CH3CH2Cl, at the CCSD(T) level.

Graphical abstract: Solvent-induced dual nucleophiles and the α-effect in the SN2 versus E2 competition
From the themed collection: 2024 PCCP HOT Articles
Paper

Anomalous proton transfer of a photoacid HPTS in nonaqueous reverse micelles

Excited-state proton transfer of a photoacid HPTS becomes solvent-independent in small methanol- and water-in-oil reverse micelles. We attribute anomalous proton transfers from the bulk solutions to the limited solvation dynamics inside the micelles.

Graphical abstract: Anomalous proton transfer of a photoacid HPTS in nonaqueous reverse micelles
From the themed collection: 2024 PCCP HOT Articles
Paper

Understanding and fine tuning the propensity of ATP-driven liquid–liquid phase separation with oligolysine

Liquid–liquid phase separation (LLPS) plays a pivotal role in the organization and functionality of living cells.

Graphical abstract: Understanding and fine tuning the propensity of ATP-driven liquid–liquid phase separation with oligolysine
From the themed collection: 2024 PCCP HOT Articles
Paper

First principles predictions of structural, electronic and topological properties of two-dimensional Janus Ti2N2XI (X = Br, Cl) structures

Large Rashba effect and nontrivial topological properties of the Janus mono layers, resulting from inversion symmetry breaking, band-inversion and band anticrossing effects.

Graphical abstract: First principles predictions of structural, electronic and topological properties of two-dimensional Janus Ti2N2XI (X = Br, Cl) structures
From the themed collection: 2024 PCCP HOT Articles
Paper

Theoretical dynamics studies of the CH3 + HBr → CH4 + Br reaction: effects of isotope substitution and vibrational excitation of CH3

The rate coefficient for two deuterium substituted isotopologues of reaction CH3 + HBr → CH4 + Br has been determined using the quasiclassical trajectory (QCT) method.

Graphical abstract: Theoretical dynamics studies of the CH3 + HBr → CH4 + Br reaction: effects of isotope substitution and vibrational excitation of CH3
From the themed collection: Molecular Dynamics in the Gas Phase
Paper

Effect of trimethylamine-N-oxide on the phase separation of aqueous polyethylene glycol-600-Dextran-75 two-phase systems

Trimethylamine-N-oxide enhances or suppresses phase separation in aqueous two-phase systems depending on the composition and concentration of phase forming components.

Graphical abstract: Effect of trimethylamine-N-oxide on the phase separation of aqueous polyethylene glycol-600-Dextran-75 two-phase systems
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Predicting two-dimensional semiconductors using conductivity effective mass

This study investigates if automatically sampling the electron band structure can predict the ease of separating chemically bonded layers by analyzing the relationship between conductivity effective mass and exfoliation energy.

Graphical abstract: Predicting two-dimensional semiconductors using conductivity effective mass
From the themed collection: 2024 PCCP HOT Articles
Paper

Binary conformers of a flexible, long-chain fluoroalcohol: dispersion controlled selectivity and relative abundances in a jet

The intricate conformational landscape of a flexible, long-chain fluoroalcohol was explored using rotational spectroscopy and theoretical calculations, revealing synergistic interplay between London dispersion interactions and hydrogen bonds.

Graphical abstract: Binary conformers of a flexible, long-chain fluoroalcohol: dispersion controlled selectivity and relative abundances in a jet
From the themed collection: 2024 PCCP HOT Articles
Paper

New-generation electron-propagator methods for vertical electron detachment energies of molecular anions: benchmarks and applications to model green-fluorescent-protein chromophores

Ab initio electron-propagator calculations continue to be useful companions to experimental investigations of electronic structure in molecular anions.

Graphical abstract: New-generation electron-propagator methods for vertical electron detachment energies of molecular anions: benchmarks and applications to model green-fluorescent-protein chromophores
From the themed collection: 2024 PCCP HOT Articles
Paper

Similarity scores of vibrational spectra reveal the atomistic structure of pentapeptides in multiple basins

A similarity score of vibrational spectra is proposed to reveal the structures of two conformers of a pentapeptide, acetyl-SIVSF-N-methylamide. One of the conformers is found to be 25 kJ mol−1 less stable than the most stable one.

Graphical abstract: Similarity scores of vibrational spectra reveal the atomistic structure of pentapeptides in multiple basins
From the themed collection: 2024 PCCP HOT Articles
Paper

Modulation of luminescence properties of circularly polarized thermally activated delayed fluorescence molecules with axial chirality by donor engineering

The photophysical properties of circularly polarized thermally activated delayed fluorescence (CP-TADF) molecules are regulated by adjusting the type of donors.

Graphical abstract: Modulation of luminescence properties of circularly polarized thermally activated delayed fluorescence molecules with axial chirality by donor engineering
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Exploring mechanochemistry of pharmaceutical cocrystals: effect of incident angle on molecular mixing during simulated indentations of two organic solids

Simulated indentation experiments reveal how the incident angle and speed affect connective neck formation, material transfer, and structural disruption; important parameters for the mechanochemical cocrystallisation of theophylline and citric acid.

Graphical abstract: Exploring mechanochemistry of pharmaceutical cocrystals: effect of incident angle on molecular mixing during simulated indentations of two organic solids
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

IR spectroscopic characterization of 3d transition metal carbene cations, FeCH2+ and CoCH2+: periodic trends and a challenge for DFT approaches

A combination of IR multiple-photon dissociation (IRMPD) action spectroscopy and quantum chemical calculations was employed to investigate the [M,C,2H]+ (M = Fe and Co) species.

Graphical abstract: IR spectroscopic characterization of 3d transition metal carbene cations, FeCH2+ and CoCH2+: periodic trends and a challenge for DFT approaches
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD + QM simulations

The second-order nonlinear optical (NLO) responses of a donor–acceptor stenhouse adduct (DASA) are investigated by using a computational approach combining molecular dynamics simulations and density functional theory (DFT) calculations.

Graphical abstract: Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD + QM simulations
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Low-temperature dissociation of CO2 molecules on vicinal Cu surfaces

Dissociation of CO2 occurs on vicinal Cu surfaces at temperatures between 80 K and 90 K. This is mainly caused by an oxygen-exchange reaction between CO2 and CO promoted by a small amount of coadsorbed oxygen.

Graphical abstract: Low-temperature dissociation of CO2 molecules on vicinal Cu surfaces
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

The SAMPL9 host–guest blind challenge: an overview of binding free energy predictive accuracy

We report the results of the SAMPL9 host–guest blind challenge for predicting binding free energies.

Graphical abstract: The SAMPL9 host–guest blind challenge: an overview of binding free energy predictive accuracy
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Stable mass-selected AuTiOx nanoparticles for CO oxidation

AuTiOx nanoparticles with a core–shell structure on TiO2 show improved stability for CO oxidation compared to pure Au nanoparticles.

Graphical abstract: Stable mass-selected AuTiOx nanoparticles for CO oxidation
From the themed collection: 2024 PCCP HOT Articles
Paper

Decoding selectivity: computational insights into AKR1B1 and AKR1B10 inhibition

Understanding the selectivity mechanisms of AKR1B1/10 inhibition through the multiple computational strategies based on selective inhibitor lidorestat and HAHE.

Graphical abstract: Decoding selectivity: computational insights into AKR1B1 and AKR1B10 inhibition
From the themed collection: 2024 PCCP HOT Articles
Paper

Vertical growth of a 3D Ni–Co-LDH/N-doped graphene aerogel: a cost-effective and high-performance sulfur host for Li–S batteries

3D Ni–Co-LDH NTA/NGS electrode enhances Li–S battery performance with superior cyclability, rate efficiency, and areal capacity. Defect engineering boosts adsorption and catalysis for improved battery performance.

Graphical abstract: Vertical growth of a 3D Ni–Co-LDH/N-doped graphene aerogel: a cost-effective and high-performance sulfur host for Li–S batteries
From the themed collection: 2024 PCCP HOT Articles
Paper

A density functional theory study on interactions in water-bridged dimeric complexes of lignin

The hydrogen bonds and π-stacking interactions cling together syringyl and guaiacyl subunits, promoting the formation of stable water-bridged dimeric complexes in S–G and S-lignins.

Graphical abstract: A density functional theory study on interactions in water-bridged dimeric complexes of lignin
From the themed collection: 2024 PCCP HOT Articles
Paper

Mechanistic insights into the co-recovery of nickel and iron via integrated carbon mineralization of serpentinized peridotite by harnessing organic ligands

Mechanisms underlying co-recovery of energy critical metals and carbon mineralization by harnessing organic ligands are uncovered by investigating the influence of chemical and mineral heterogeneity and the morphological transformations of minerals.

Graphical abstract: Mechanistic insights into the co-recovery of nickel and iron via integrated carbon mineralization of serpentinized peridotite by harnessing organic ligands
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Electron stimulated desorption from condensed benzene

Electron induced dissociation of condensed benzene (C6H6) in thin films on a Pt substrate is investigated by the electron stimulated desorption of anions and cations. Desorption yields and effective dipolar dissociation cross-sections are obtained.

Graphical abstract: Electron stimulated desorption from condensed benzene
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Ta+ and Nb+ + CO2: intersystem crossing in ion–molecule reactions

The role of intersystem crossing (ISC) in the dynamics and kinetics of gas-phase ion–molecule reactions is investigated by a mix of experimental and theoretical methods. We found that ISC can act as a bottleneck even for highly efficient reactions.

Graphical abstract: Ta+ and Nb+ + CO2: intersystem crossing in ion–molecule reactions
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Quantifying hydroxyl radicals generated by a low-temperature plasma using coumarin: methodology and precautions

The detection and quantification of hydroxyl radicals (HO˙) generated by low-temperature plasmas (LTPs) are crucial for understanding their role in diverse applications of plasma radiation.

Graphical abstract: Quantifying hydroxyl radicals generated by a low-temperature plasma using coumarin: methodology and precautions
From the themed collection: 2024 PCCP HOT Articles
Paper

Kinetic energy distributions of atomic ions from disintegration of argon containing nanoclusters in moderately intense nanosecond laser fields: Coulomb explosion or hydrodynamic expansion

Derived from time-of-flight profiles, kinetic energy distributions of multiply charged atomic ions from interactions of moderately intense nanosecond laser fields with argon clusters confirm the Coulomb explosion nature of cluster disintegration.

Graphical abstract: Kinetic energy distributions of atomic ions from disintegration of argon containing nanoclusters in moderately intense nanosecond laser fields: Coulomb explosion or hydrodynamic expansion
From the themed collection: 2024 PCCP HOT Articles
Paper

Disentangling the molecular polarizability and first hyperpolarizability of methanol–air interfaces

Modeling the interfacial selective first hyperpolarizability at methanol–air interfaces was successfully achieved using the sequential molecular dynamics and quantum chemistry approach.

Graphical abstract: Disentangling the molecular polarizability and first hyperpolarizability of methanol–air interfaces
From the themed collection: 2024 PCCP HOT Articles
Paper

Double pyramid stacked CoO nano-crystals induced by graphene at low temperatures as highly efficient Fenton-like catalysts

CaO@graphene improves the Fention-like reaction by absorbing contaminants and activated species.

Graphical abstract: Double pyramid stacked CoO nano-crystals induced by graphene at low temperatures as highly efficient Fenton-like catalysts
From the themed collection: 2024 PCCP HOT Articles
Paper

Intrinsic edge states and strain-tunable spin textures in the Janus 1T-VTeCl monolayer

The Janus 1T-VTeCl monolayer unveils intrinsic edge states, a strain-induced topological phase transition, and versatile magnetic behaviors. Its potential applications include spintronic devices and information storage via strain engineering.

Graphical abstract: Intrinsic edge states and strain-tunable spin textures in the Janus 1T-VTeCl monolayer
From the themed collection: 2024 PCCP HOT Articles
Paper

Color tunable luminescence in ThO2:Er3+,Yb3+ nanocrystals: a promising new platform for upconversion

This work demonstrates the suitability of low phonon energy and structurally stable ThO2 oxide host for color tunable upconversion luminescence by modulating the sensitizer concentrations.

Graphical abstract: Color tunable luminescence in ThO2:Er3+,Yb3+ nanocrystals: a promising new platform for upconversion
From the themed collection: 2024 PCCP HOT Articles
Paper

Electron doping as a handle to increase the Curie temperature in ferrimagnetic Mn3Si2X6 (X = Se, Te)

The strong magnetic frustration formed by neighboring Mn ions in Mn3Si2X6 (X = Se, Te) can be reduced by electron doping, with an increased Curie temperature.

Graphical abstract: Electron doping as a handle to increase the Curie temperature in ferrimagnetic Mn3Si2X6 (X = Se, Te)
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Searching for stable copper borozene complexes in CuB7 and CuB8

We report the experimental observation and spectroscopic characterization, and structure and bonding analyses of copper–borozene complexes.

Graphical abstract: Searching for stable copper borozene complexes in CuB7− and CuB8−
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Breaking the plane: B5H5 is a three-dimensional structure

Contrary to prior assumptions, the global minimum structure of B5H5 is not quasi-planar but rather an asymmetrical three-dimensional form.

Graphical abstract: Breaking the plane: B5H5 is a three-dimensional structure
From the themed collection: 2024 PCCP HOT Articles
Paper

Axial–equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem

The axial–equatorial equilibrium in mono-substituted cyclohexanes, governed by the interplay of London dispersion and steric repulsion, is a textbook example that many density functional approximations cannot easily handle.

Graphical abstract: Axial–equatorial equilibrium in substituted cyclohexanes: a DFT perspective on a small but complex problem
From the themed collection: 2024 PCCP HOT Articles
Paper

Electron beam-induced demetallation of Fe, Co, Ni, Cu, Zn, Pd, and Pt metalloporphyrins: insights in e-beam chemistry and metal cluster formations

By operando high-resolution transmission electron microscopy, we show that slow secondary electrons from the specimen can demetallate metalloporphyrins. This general approach allows study of the dynamics of various single metal atoms and metal clusters.

Graphical abstract: Electron beam-induced demetallation of Fe, Co, Ni, Cu, Zn, Pd, and Pt metalloporphyrins: insights in e-beam chemistry and metal cluster formations
From the themed collection: 2024 PCCP HOT Articles
Paper

Impact of isoelectronic substitution on the excited state processes in polycyclic aromatic hydrocarbons: a joint experimental and theoretical study of 4a,8a-azaboranaphthalene

Substituting CC with the isoelectronic BN units is a promising approach to modify the optoelectronic properties of polycyclic aromatic hydrocarbons.

Graphical abstract: Impact of isoelectronic substitution on the excited state processes in polycyclic aromatic hydrocarbons: a joint experimental and theoretical study of 4a,8a-azaboranaphthalene
From the themed collection: 2024 PCCP HOT Articles
Paper

Noble gas hydrides: theoretical prediction of the first group of anionic species

The HNgBeO species are the first predicted examples of noble-gas anions featuring Ng–H bonds.

Graphical abstract: Noble gas hydrides: theoretical prediction of the first group of anionic species
From the themed collection: 2024 PCCP HOT Articles
Paper

Investigation of the stability of D5SIC-DNAM-incorporated DNA duplex in Taq polymerase binary system: a systematic classical MD approach

DS-DN incorporated DNA bound to Taq.

Graphical abstract: Investigation of the stability of D5SIC-DNAM-incorporated DNA duplex in Taq polymerase binary system: a systematic classical MD approach
From the themed collection: 2024 PCCP HOT Articles
Paper

Holey penta-hexagonal graphene: a promising anode material for Li-ion batteries

Holey penta-hexagonal graphene designed from molecular building blocks exhibits a high theoretical capacity (1094 mA h g−1), a low open-circuit voltage (0.29 V) and a low ion migration barrier (0.32 eV).

Graphical abstract: Holey penta-hexagonal graphene: a promising anode material for Li-ion batteries
From the themed collection: 2024 PCCP HOT Articles
Paper

Dynamic repulsive interaction enables an asymmetric electron–phonon coupling for improving Raman scattering

Two-dimensional (2D) materials are an excellent platform for surface-enhanced Raman spectroscopy (SERS).

Graphical abstract: Dynamic repulsive interaction enables an asymmetric electron–phonon coupling for improving Raman scattering
From the themed collection: 2024 PCCP HOT Articles
Paper

Absence of superconductivity in I4/mmm-FeH5: experimental evidence

High pressure experiments show the absence of superconductivity in FeH5 which indicates the chemical precompression of iron atoms is not beneficial to the superconductivity in pure atomic hydrogen.

Graphical abstract: Absence of superconductivity in I4/mmm-FeH5: experimental evidence
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Ionic fragmentation products of benzonitrile as important intermediates in the growth of polycyclic aromatic hydrocarbons

In various astronomical environments, an interplay of bottom-up growth and top-down destruction processes takes place. To unravel this, ionic fragments of benzonitrile are used as reactants for low-temperature ion-molecule reactions with acetylene.

Graphical abstract: Ionic fragmentation products of benzonitrile as important intermediates in the growth of polycyclic aromatic hydrocarbons
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Dynamics studies for the multi-well and multi-channel reaction of OH with C2H2 on a full-dimensional global potential energy surface

Full-dimensional PES for the C2H2 + OH reaction has been developed at the UCCSD(T)-F12b/cc-pVTZ-F12 level, and quasi-classical trajectory calculations from 298 to 3000 K were performed to obtain dynamics information for this multi-channel reaction.

Graphical abstract: Dynamics studies for the multi-well and multi-channel reaction of OH with C2H2 on a full-dimensional global potential energy surface
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

THz to far-infrared spectra of the known crystal polymorphs of phenylalanine

Organic molecules such as amino acids display different crystalline structures. We study the structure of four known crystal polymorphs of phenylalanine using DFT numerical computations and experimental vibrational spectra in the 1–40 THz range.

Graphical abstract: THz to far-infrared spectra of the known crystal polymorphs of phenylalanine
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Unravelling the molecular interactions behind the formation of PEG/PPG aqueous two-phase systems

Experimental data and MD simulations of PEG/PPG/H2O ternary mixtures at different temperatures and water contents allow the understanding of the molecular interactions governing phase separation in this polymer/polymer ATPS.

Graphical abstract: Unravelling the molecular interactions behind the formation of PEG/PPG aqueous two-phase systems
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Thermodynamics of phase transitions in Zintl clusters from density functional theory: making and breaking of bonds in Ba3Ge4

Polymerisation of Zintl ions in the solid state is a delicate balance of enthalpic and entropic factors. DFT, in conjunction with the quasi-harmonic approximation, reveals the importance of unit cell contraction in controlling the entropy change.

Graphical abstract: Thermodynamics of phase transitions in Zintl clusters from density functional theory: making and breaking of bonds in Ba3Ge4
From the themed collection: 2024 PCCP HOT Articles
Paper

A confinement-regulated (H3C–NH3)+ ion as a smallest dual-wheel rotator showing bisected rotation dynamics

Here we report a new crystalline supramolecular rotor (CH3NH3)(18-crown-6)[CuCl3], in which the (H3C–NH3)+ ion functions as a smallest dual-wheel rotator showing bisected rotation dynamics.

Graphical abstract: A confinement-regulated (H3C–NH3)+ ion as a smallest dual-wheel rotator showing bisected rotation dynamics
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Infrared spectra of SinH4n−1+ ions (n = 2–8): inorganic H–(Si–H)n−1 hydride wires of penta-coordinated Si in 3c–2e and charge-inverted hydrogen bonds

SinH4n−1+ cations have linear H–(Si–H)n silicon hydride wires with adjacent Si–H–Si 3c–2e bonds delocalized along the whole wire in supersaturated hydrosilane ions featuring several 5-coordinated Si atoms and charge-inverted hydrogen bonds.

Graphical abstract: Infrared spectra of SinH4n−1+ ions (n = 2–8): inorganic H–(Si–H)n−1 hydride wires of penta-coordinated Si in 3c–2e and charge-inverted hydrogen bonds
From the themed collection: 2024 PCCP HOT Articles
Paper

Allosteric regulation in SARS-CoV-2 spike protein

Pathways of allosteric regulation in the SARS-CoV-2 spike protein are revealed, suggesting the presence of an allosteric regulation network.

Graphical abstract: Allosteric regulation in SARS-CoV-2 spike protein
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Vibrational wave-packet dynamics of the silver pentamer probed by femtosecond NeNePo spectroscopy

Nuclear wave-packet dynamics for neutral Ag5 are studied using femtosecond pump–probe spectroscopy using NeNePo scheme confirming a planar trapezoidal gas-phase geometry of neutral Ag5 in the absence of perturbations.

Graphical abstract: Vibrational wave-packet dynamics of the silver pentamer probed by femtosecond NeNePo spectroscopy
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Signatures of s-wave scattering in bound electronic states

Totally-symmetric molecular anions exhibit unique properties, in terms of potential curves and orbitals, close to where they become unbound.

Graphical abstract: Signatures of s-wave scattering in bound electronic states
From the themed collection: 2024 PCCP HOT Articles
Paper

MOF-derived NiAl2O4/NiCo2O4 porous materials as supercapacitors with high electrochemical performance

We prepared NiAl2O4/NiCo2O4 electrode materials with a high specific capacitance of 2870.83 F g−1 at 1 A g−1 using metal–organic frameworks (MOFs) as precursors. The NiAl2O4/NiCo2O4//AC device showed a retention of 72.9% after 2000 cycles.

Graphical abstract: MOF-derived NiAl2O4/NiCo2O4 porous materials as supercapacitors with high electrochemical performance
From the themed collection: 2024 PCCP HOT Articles
Paper

Refining the mechanism of CO2 and H2 activation over gold-ceria catalysts by IR modulation excitation spectroscopy

A knowledge-based design of catalytic materials for CO2 hydrogenation requires a detailed mechanistic understanding as accessible by the application of advanced spectroscopic methods such as IR modulation excitation spectroscopy.

Graphical abstract: Refining the mechanism of CO2 and H2 activation over gold-ceria catalysts by IR modulation excitation spectroscopy
From the themed collection: 2024 PCCP HOT Articles
Paper

Effect of electric fields on tungsten distribution in Na2WO4–WO3 molten salt

The effect of electric field on the microstructure of molten salts was explored by Raman measurements and molecular dynamics with deep potential.

Graphical abstract: Effect of electric fields on tungsten distribution in Na2WO4–WO3 molten salt
From the themed collection: 2024 PCCP HOT Articles
Paper

Economical quasi-Newton unitary optimization of electronic orbitals

State-of-the-art quasi-Newton unitary optimizer with trust-region (QUOTR) is nearly as efficient as the reference method for simple cases and is more robust for complex cases such as proteins with zero HOMO–LUMO gap in semilocal Kohn–Sham DFT.

Graphical abstract: Economical quasi-Newton unitary optimization of electronic orbitals
From the themed collection: 2024 PCCP HOT Articles
Paper

Can tunneling current in molecular junctions be so strongly temperature dependent to challenge a hopping mechanism? Analytical formulas answer this question and provide important insight into large area junctions

The single level model predicts that tunneling current can varies with temperature over several of magnitudes, challenging thereby the hopping mechanism, and is able to estimate the number of current carrying molecules in large area junctions.

Graphical abstract: Can tunneling current in molecular junctions be so strongly temperature dependent to challenge a hopping mechanism? Analytical formulas answer this question and provide important insight into large area junctions
From the themed collection: 2024 PCCP HOT Articles
Paper

Quantum hardware calculations of the activation and dissociation of nitrogen on iron clusters and surfaces

Quantum-enhanced catalytic reaction modeling on iron clusters and surfaces using a prototype hybrid quantum-classical workflow.

Graphical abstract: Quantum hardware calculations of the activation and dissociation of nitrogen on iron clusters and surfaces
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

A density-matrix adaptation of the Hückel method to weak covalent networks

The coupled-monomers model views the electron as the simplest chemical reagent and provides insight into charge sharing and localisation. Trimer ions emerge as particularly stable structures.

Graphical abstract: A density-matrix adaptation of the Hückel method to weak covalent networks
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Direct spectroscopic evidence for the high-spin state of dioxidomanganese(V)

The spin state of metal centers in catalytic reactions can be rate limiting when high-valent metals such as manganese are involved. Here, we demonstrate dioxidomanganese(V) to be only the second manganese(V) compound to exhibit a high spin state.

Graphical abstract: Direct spectroscopic evidence for the high-spin state of dioxidomanganese(v)
From the themed collection: 2024 PCCP HOT Articles
Paper

Wolfium bonds in homodimers of MX4Y (M = Mo, W; X = F, Cl, Br; Y = O, S, Se)

The wolfium bond is a recently described noncovalent interaction in which metals belonging to group 6 act as electron acceptors.

Graphical abstract: Wolfium bonds in homodimers of MX4Y (M = Mo, W; X = F, Cl, Br; Y = O, S, Se)
From the themed collection: 2024 PCCP HOT Articles
Paper

Highly efficient and fast modulation of magnetic coupling interaction in the SrCoO2.5/La0.7Ca0.3MnO3 heterostructure

The magnetic coupling interaction and electric properties in the SrCoO2.5/LaCaMnO3 bilayer can be efficiently modulated within a fast response time.

Graphical abstract: Highly efficient and fast modulation of magnetic coupling interaction in the SrCoO2.5/La0.7Ca0.3MnO3 heterostructure
From the themed collection: 2024 PCCP HOT Articles
Open Access Paper

Benchmarking the anisotropy of nitroxyl radical solvation with IR spectroscopy

Conformations of organic radical–solvent complexes are vibrationally assigned by comparison to related closed-shell complexes.

Graphical abstract: Benchmarking the anisotropy of nitroxyl radical solvation with IR spectroscopy
From the themed collection: 2024 PCCP HOT Articles
Paper

An α-benzithiazolyl 3-pyrrolyl BODIPY probe for ratiometric selective sensing of cyanide ions and bioimaging studies

A simple chromo-fluorogenic probe, α-benzithiazolyl 3-pyrrolyl BODIPY, was synthesized and its use as a selective chemodosimetric sensor for CN ions is demonstrated.

Graphical abstract: An α-benzithiazolyl 3-pyrrolyl BODIPY probe for ratiometric selective sensing of cyanide ions and bioimaging studies
From the themed collection: 2024 PCCP HOT Articles
99 items - Showing page 1 of 2

About this collection

Welcome to our online rolling collection of the hottest work published in PCCP. Here we feature all of the 2024 articles highlighted as HOT by our Editors and Referees. Congratulations to all those featured!

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