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Themed collection 2021 PCCP HOT Articles

134 items - Showing page 1 of 2
Open Access Perspective

Ultrafast photoinduced dynamics in Prussian blue analogues

A review on ultrafast photoinduced processes in molecule-based magnets with an emphasis on Prussian blue analogues.

Graphical abstract: Ultrafast photoinduced dynamics in Prussian blue analogues
From the themed collection: 2021 PCCP HOT Articles
Open Access Perspective

First-principles calculations of hybrid inorganic–organic interfaces: from state-of-the-art to best practice

This work highlights the challenges and problems when modelling inorganic–organic interfaces and provides practical tips and suggestions for efficient calculations.

Graphical abstract: First-principles calculations of hybrid inorganic–organic interfaces: from state-of-the-art to best practice
From the themed collection: 2021 PCCP HOT Articles
Perspective

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.

Graphical abstract: Grazing incidence fast atom diffraction, similarities and differences with thermal energy atom scattering (TEAS)
From the themed collection: PCCP Perspectives
Open Access 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.

Graphical abstract: Metal clusters synthesized in helium droplets: structure and dynamics from experiment and theory
From the themed collection: PCCP Perspectives
Perspective

Understanding the structure, bonding and reactions of nanocrystalline semiconductors: a novel high-resolution instrumental method of solid-state synchronous luminescence spectroscopy

Solid-state synchronous luminescence spectroscopy (SS-SLS) is a novel high-resolution method to study the absorption and emission of light, electronic structure, and reactions of nanocrystalline semiconductors.

Graphical abstract: Understanding the structure, bonding and reactions of nanocrystalline semiconductors: a novel high-resolution instrumental method of solid-state synchronous luminescence spectroscopy
From the themed collection: PCCP Perspectives
Open Access Perspective

Microfluidic technologies for the synthesis and manipulation of biomimetic membranous nano-assemblies

A mini-review of microfluidic technologies for the generation and manipulation of biomimetic nano-assemblies, including perspectives for future research directions.

Graphical abstract: Microfluidic technologies for the synthesis and manipulation of biomimetic membranous nano-assemblies
From the themed collection: PCCP Perspectives
Perspective

Recent progress in the development of thermal interface materials: a review

Recent progress in the development of thermal interface materials.

Graphical abstract: Recent progress in the development of thermal interface materials: a review
From the themed collection: PCCP Perspectives
Perspective

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.

Graphical abstract: Viscosity models for ionic liquids and their mixtures
From the themed collection: PCCP Perspectives
Perspective

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.

Graphical abstract: Ultrafast processes: coordination chemistry and quantum theory
From the themed collection: PCCP Perspectives
Perspective

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.

Graphical abstract: Thermal enhancement of upconversion emission in nanocrystals: a comprehensive summary
From the themed collection: PCCP Perspectives
Communication

Polaron-formation revealed by transient XUV imaginary refractive index changes in different iron compounds

We report different polaron trap depths in hematite and akageneite measured by transient XUV reflection–absorption spectroscopy.

Graphical abstract: Polaron-formation revealed by transient XUV imaginary refractive index changes in different iron compounds
From the themed collection: 2021 PCCP HOT Articles
Communication

The interplay between spatial and heliconical orientational order in twist-bend nematic materials

In sulfur containing liquid crystal dimers we find that at the transition to the NTB phase the positional correlation length drops. The nanoscale periodicity was also observed in the upper range of a smectic phase that forms below the NTB state.

Graphical abstract: The interplay between spatial and heliconical orientational order in twist-bend nematic materials
From the themed collection: 2021 PCCP HOT Articles
Paper

Resolving the F2 bond energy discrepancy using coincidence ion pair production (cipp) spectroscopy

Coincidence ion pair production (cipp) spectra of F2 were recorded on the DELICIOUS III coincidence spectrometer in the one-photon excitation region of 125 975–126 210 cm−1.

Graphical abstract: Resolving the F2 bond energy discrepancy using coincidence ion pair production (cipp) spectroscopy
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

Low-energy constraints on photoelectron spectra measured from liquid water and aqueous solutions

We report on the effects of electron collision and indirect ionization processes on the photoemission spectra of liquid water, specifically at photoexcitation and electron kinetic energies well below 30 eV.

Graphical abstract: Low-energy constraints on photoelectron spectra measured from liquid water and aqueous solutions
From the themed collection: 2021 PCCP HOT Articles
Paper

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.

Graphical abstract: Molecular spin echoes; multiple magnetic coherences in molecule surface scattering experiments
Open Access Paper

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.

Graphical abstract: Alkali metal adsorption on metal surfaces: new insights from new tools
Paper

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.

Graphical abstract: Dynamics of third order direct three-body recombination of heavy ions
Paper

The development of a full range analytical interatomic potential

A chronological account is given to the development of a full range interatomic potential.

Graphical abstract: The development of a full range analytical interatomic potential
Open Access Paper

Constant-adiabaticity ultralow magnetic field manipulations of parahydrogen-induced polarization: application to an AA'X spin system

Magnetic field sweeps are used to transfer parahydrogen-induced polarization from hydrogen atoms onto heteronuclear spins such as carbon-13. In this work we describe and implement constant adiabaticity field sweep profiles for this purpose.

Graphical abstract: Constant-adiabaticity ultralow magnetic field manipulations of parahydrogen-induced polarization: application to an AA'X spin system
From the themed collection: 2021 PCCP HOT Articles
Paper

HCl–H2O dimer: an accurate full-dimensional potential energy surface and fully coupled quantum calculations of intra- and intermolecular vibrational states and frequency shifts

The present work reports a new full-dimensional potential energy surface (PES) of the HCl–H2O dimer, and the first fully coupled 9D quantum calculations of the intra- and intermolecular vibrational states of the complex, utilizing this PES.

Graphical abstract: HCl–H2O dimer: an accurate full-dimensional potential energy surface and fully coupled quantum calculations of intra- and intermolecular vibrational states and frequency shifts
From the themed collection: 2021 PCCP HOT Articles
Paper

Identification of vanadium dopant sites in the metal–organic framework DUT-5(Al)

EPR spectra of V-doped DUT-5(Al) reveal four types of paramagnetic dopant species. Spin-Hamiltonian analysis and spectrum decomposition as function of V-content are supplemented with structural information from other spectroscopic techniques.

Graphical abstract: Identification of vanadium dopant sites in the metal–organic framework DUT-5(Al)
From the themed collection: 2021 PCCP HOT Articles
Paper

Ultrafast nonequilibrium dynamic process of separate electrons and holes during exciton formation in few-layer tungsten disulfide

Separate electron and hole dynamic processes during the formation process of the lowest excitons at the K-valley in few-layer WS2.

Graphical abstract: Ultrafast nonequilibrium dynamic process of separate electrons and holes during exciton formation in few-layer tungsten disulfide
From the themed collection: 2021 PCCP HOT Articles
Paper

Evaporative self-assembly of the binary mixture of soft colloids

Monolayer deposits of binary mixture of soft colloids are obtained by controlled evaporation. The interface-assisted self-assembly are studied by imaging techniques and the degree of ordering is quantified using Voronoi tessellations.

Graphical abstract: Evaporative self-assembly of the binary mixture of soft colloids
From the themed collection: 2021 PCCP HOT Articles
Paper

Highly tunable electronic structure and linear dichroism in 90° twisted α-phosphorus carbide bilayer: a first-principles calculation

The electronic and optical anisotropies in a 90° twisted α-PC can be switched by gating and strain techniques.

Graphical abstract: Highly tunable electronic structure and linear dichroism in 90° twisted α-phosphorus carbide bilayer: a first-principles calculation
From the themed collection: 2021 PCCP HOT Articles
Paper

Energetic and electronic properties of CsPbBr3 surfaces: a first-principles study

The stability phase diagrams of CsPbBr3 (100), (110) and (111) surfaces were calculated. The origin of the stability was elucidated by electronic structures.

Graphical abstract: Energetic and electronic properties of CsPbBr3 surfaces: a first-principles study
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

High-resolution UV spectroscopy of 1-indanol

We report on rotationally resolved laser induced fluorescence (LIF) and vibrationally resolved resonance-enhanced multiphoton ionization (REMPI) spectroscopy of the chiral molecule 1-indanol.

Graphical abstract: High-resolution UV spectroscopy of 1-indanol
From the themed collection: 2021 PCCP HOT Articles
Paper

Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study

We present novel structures of C3N5 with new structural motifs obtained based on a systematic search. Density functional calculations indicate that they have suitable band-edge positions for photocatalytic water splitting applications.

Graphical abstract: Thermodynamically stable polymorphs of nitrogen-rich carbon nitrides: a C3N5 study
From the themed collection: 2021 PCCP HOT Articles
Paper

Gas-phase pyrolysis of trans 3-pentenenitrile: competition between direct and isomerization-mediated dissociation

The flash pyrolysis of trans 3-pentenenitrile was studied by mass-correlated broadband microwave spectroscopy, where both molecular and radical species were observed within our jet-cooled molecular beam, including 2,4-pentadienenitrile.

Graphical abstract: Gas-phase pyrolysis of trans 3-pentenenitrile: competition between direct and isomerization-mediated dissociation
From the themed collection: 2021 PCCP HOT Articles
Paper

Spontaneous bond dissociation cascades induced by Ben clusters (n = 2,4)

Be4 clusters are very powerful Lewis acids leading to the total dissociation of all the bonds of the Lewis bases interacting with them. The product of the bond dissociation cascade possesses a hyper-coordinated center. Multireference methods are needed to correctly describe these complexes.

Graphical abstract: Spontaneous bond dissociation cascades induced by Ben clusters (n = 2,4)
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

Characterization of two photon excited fragment spectroscopy (TPEFS) for HNO3 detection in gas-phase kinetic experiments

We have characterised two-photon excited fragment spectroscopy (TPEFS) for detecting HNO3 and demonstrated its application in real-time kinetic studies by monitoring HNO3 formation in the reaction of OH + NO2 and deriving the rate coefficient.

Graphical abstract: Characterization of two photon excited fragment spectroscopy (TPEFS) for HNO3 detection in gas-phase kinetic experiments
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

Atomistic simulation studies of ionic cyanine dyes: self-assembly and aggregate formation in aqueous solution

Atomistic simulations demonstrate complex self-assembly in cyanine dyes akin to chromonic liquid crystals: H-aggregation, Y-junctions, shift defects and J-aggregate sheet structures.

Graphical abstract: Atomistic simulation studies of ionic cyanine dyes: self-assembly and aggregate formation in aqueous solution
From the themed collection: 2021 PCCP HOT Articles
Paper

Long living excited state of protonated adenosine unveiled by ultrafast fluorescence spectroscopy and density functional theoretical study

Protonated adenosine undergoes photo-induced ultrafast proton transfer to yield electronically excited state with fluorescence lifetime of several nanoseconds.

Graphical abstract: Long living excited state of protonated adenosine unveiled by ultrafast fluorescence spectroscopy and density functional theoretical study
From the themed collection: 2021 PCCP HOT Articles
Paper

Pressure-induced Na–Au compounds with novel structural units and unique charge transfer

The exploration of novel intermetallic compounds is of great significance for basic research and practical application.

Graphical abstract: Pressure-induced Na–Au compounds with novel structural units and unique charge transfer
From the themed collection: 2021 PCCP HOT Articles
Paper

Pt nanoparticles utilized as efficient ultraviolet plasmons for enhancing whispering gallery mode lasing of a ZnO microwire via Ga-incorporation

Pt nanoparticles serving as efficient ultraviolet plasmons can be utilized to enhance whispering gallery ode lasing of a hexagon-shaped ZnO microwire via Ga-incorporation.

Graphical abstract: Pt nanoparticles utilized as efficient ultraviolet plasmons for enhancing whispering gallery mode lasing of a ZnO microwire via Ga-incorporation
From the themed collection: 2021 PCCP HOT Articles
Paper

Quadruple-layer group-IV tellurides: low thermal conductivity and high performance two-dimensional thermoelectric materials

Two-dimensional hexagonal group-IV tellurides XTe (X = Ge, Sn, Pb) with a narrow band gap exhibit high-performance medium-temperature thermoelectric characteristics.

Graphical abstract: Quadruple-layer group-IV tellurides: low thermal conductivity and high performance two-dimensional thermoelectric materials
From the themed collection: 2021 PCCP HOT Articles
Paper

Tuning the electronic transition energy of indole via substitution: application to identify tryptophan-based chromophores that absorb and emit visible light

The unnatural amino acids 4CHO-tryptophan and 4NO2-tryptophan can be excited by visible light and could afford useful application as biological chromophores.

Graphical abstract: Tuning the electronic transition energy of indole via substitution: application to identify tryptophan-based chromophores that absorb and emit visible light
From the themed collection: 2021 PCCP HOT Articles
Paper

Investigating the role of halogen-bonded complexes in microsolvated Y(H2O)n + CH3I SN2 reactions

A halogen-bonded complex pathway is computed for Y(H2O)n + CH3I (Y = HO, F, Cl, Br, and I) ion–molecule nucleophilic substitution reactions and is compared with back-side and front-side attack pathways.

Graphical abstract: Investigating the role of halogen-bonded complexes in microsolvated Y−(H2O)n + CH3I SN2 reactions
From the themed collection: 2021 PCCP HOT Articles
Paper

Adsorption and reaction pathways of 7-octenoic acid on copper

The surface chemistry of 7-octenoic acid was studied on a clean copper substrate in ultrahigh vacuum using a combination of surface science techniques and is supplemented by first-principles density functional theory calculations.

Graphical abstract: Adsorption and reaction pathways of 7-octenoic acid on copper
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

Autodetachment dynamics of 2-naphthoxide and implications for astrophysical anion abundance

The first above-threshold resonance of 2-naphthoxide decays through vibrational mode specific autodetachment with a lifetime of 130 ± 10 fs. This state is not a doorway to stable interstellar anion formation.

Graphical abstract: Autodetachment dynamics of 2-naphthoxide and implications for astrophysical anion abundance
From the themed collection: 2021 PCCP HOT Articles
Paper

Electron confinement meet electron delocalization: non-additivity and finite-size effects in the polarizabilities and dispersion coefficients of the fullerenes

Unique dichotomy of electron confinement and delocalization yields non-additive quantum-size effects in the polarizabilities and dispersion coefficients of the fullerenes.

Graphical abstract: Electron confinement meet electron delocalization: non-additivity and finite-size effects in the polarizabilities and dispersion coefficients of the fullerenes
From the themed collection: 2021 PCCP HOT Articles
Paper

The contribution of non-classical CHax⋯OC hydrogen bonds to the anomeric effect in fluoro and oxa-methoxycyclohexanes

In this theory study the dominance of non-classical 1,3-diaxial CHax⋯OC hydrogen bonds (NCHBs) dictating anomeric effects in fluorinated methoxycyclohexanes and 2-methoxytetrahydropyrans is demonstrated, a phenomenon which is most often described as a consequence of hyperconjugation.

Graphical abstract: The contribution of non-classical CHax⋯OC hydrogen bonds to the anomeric effect in fluoro and oxa-methoxycyclohexanes
From the themed collection: 2021 PCCP HOT Articles
Paper

1′-Ribose cyano substitution allows Remdesivir to effectively inhibit nucleotide addition and proofreading during SARS-CoV-2 viral RNA replication

1′-Ribose cyano substitution is essential for Remdesivir to inhibit the nucleotide addition and proofreading in SARS-CoV-2.

Graphical abstract: 1′-Ribose cyano substitution allows Remdesivir to effectively inhibit nucleotide addition and proofreading during SARS-CoV-2 viral RNA replication
From the themed collection: 2021 PCCP HOT Articles
Paper

Using coarse-grained molecular dynamics to understand the effect of ionic liquids on the aggregation of Pluronic copolymer solutions

The choline-hexanoate IL increases the biphasic region of Pluronic solutions.

Graphical abstract: Using coarse-grained molecular dynamics to understand the effect of ionic liquids on the aggregation of Pluronic copolymer solutions
From the themed collection: 2021 PCCP HOT Articles
Paper

Spin-forbidden heavy-atom tunneling in the ring-closure of triplet cyclopentane-1,3-diyl

The putative spin-forbidden heavy-atom tunneling process for the ring closure of cyclopentane-1,3-diyl at cryogenic temperatures is confirmed with calculations employing the weak-coupling formulation of nonadiabatic transition state theory.

Graphical abstract: Spin-forbidden heavy-atom tunneling in the ring-closure of triplet cyclopentane-1,3-diyl
From the themed collection: 2021 PCCP HOT Articles
Paper

Vacuum ultraviolet photodissociation dynamics of OCS + hv → CO(1Σ+) + S(1S0) via the E and F Rydberg states

We report the wavelength-dependent photodissociation dynamical characteristics of the CO(X1Σ+) + S(1S0) channel via the Rydberg-type transition.

Graphical abstract: Vacuum ultraviolet photodissociation dynamics of OCS + hv → CO(1Σ+) + S(1S0) via the E and F Rydberg states
From the themed collection: 2021 PCCP HOT Articles
Paper

Designing 2D covalent networks with lattice Monte Carlo simulations: precursor self-assembly

Theoretical calculations predicted multiple outputs of the surface-confined self-assembly of metal–organic precursors comprising naphthalene monomeric units with differently distributed halogen atoms.

Graphical abstract: Designing 2D covalent networks with lattice Monte Carlo simulations: precursor self-assembly
From the themed collection: 2021 PCCP HOT Articles
Paper

Presolvated electron reactivity towards CO2 and N2O in water

The reactivity of presolvated electrons with CO2 and N2O was studied in the gas pressure range of 1 to 52 bar.

Graphical abstract: Presolvated electron reactivity towards CO2 and N2O in water
From the themed collection: 2021 PCCP HOT Articles
Paper

Gas-phase synthesis of corannulene – a molecular building block of fullerenes

Corannulene can be formed through molecular mass growth processes in circumstellar envelopes.

Graphical abstract: Gas-phase synthesis of corannulene – a molecular building block of fullerenes
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

Controlling radiolysis chemistry on the nanoscale in liquid cell scanning transmission electron microscopy

When high-energy electrons from scanning transmission electron microscope (STEM) are interacting with the liquid, the vast majority of the chemical reactions that are observed are induced by the radiolysis breakdown of the liquid molecules.

Graphical abstract: Controlling radiolysis chemistry on the nanoscale in liquid cell scanning transmission electron microscopy
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

Theoretical and experimental study of peroxy and alkoxy radicals in the NO3-initiated oxidation of isoprene

Under atmospheric conditions, nitrate-RO2 radicals are equilibrated and react predominantly with HO2, RO2 and NO. The nitrate-RO chemistry is affected strongly by ring closure to epoxy radicals, impeding formation of MVK/MACR.

Graphical abstract: Theoretical and experimental study of peroxy and alkoxy radicals in the NO3-initiated oxidation of isoprene
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

Experimental and theoretical study on the impact of a nitrate group on the chemistry of alkoxy radicals

The chemistry of nitrated alkoxy radicals, and its impact on RO2 measurements using the laser induced fluorescence (LIF) technique, is examined by a combined theoretical and experimental study.

Graphical abstract: Experimental and theoretical study on the impact of a nitrate group on the chemistry of alkoxy radicals
From the themed collection: 2021 PCCP HOT Articles
Paper

Characterization of the mechanical properties of van der Waals heterostructures of stanene adsorbed on graphene, hexagonal boron–nitride and silicon carbide

Stanene could be integrated with other 2D nanomaterials such as graphene, hBN, and SiC in the form of vertical heterostructures to improve mechanical strength.

Graphical abstract: Characterization of the mechanical properties of van der Waals heterostructures of stanene adsorbed on graphene, hexagonal boron–nitride and silicon carbide
From the themed collection: 2021 PCCP HOT Articles
Paper

Density matrix and purity evolution in dissipative two-level systems: II. Relaxation

We investigate the time evolution of the reduced density matrix (RDM) and its purity in the dynamics of a two-level system coupled to a dissipative harmonic bath, when the system is initially placed in one of its eigenstates.

Graphical abstract: Density matrix and purity evolution in dissipative two-level systems: II. Relaxation
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

Site-by-site tracking of signal transduction in an azidophenylalanine-labeled bacteriophytochrome with step-scan FTIR spectroscopy

Vibrationally distinguishable amino acid, azidophenylalanine, reveals site-specific information of a bacteriophytochrome in action. Collective responses are observed, yet each site shows specific kinetics in the protein signal transduction.

Graphical abstract: Site-by-site tracking of signal transduction in an azidophenylalanine-labeled bacteriophytochrome with step-scan FTIR spectroscopy
From the themed collection: 2021 PCCP HOT Articles
Paper

Density matrix and purity evolution in dissipative two-level systems: I. Theory and path integral results for tunneling dynamics

The time evolution of the purity (the trace of the square of the reduced density matrix) and von Neumann entropy in a symmetric two-level system coupled to a dissipative harmonic bath is investigated through analytical arguments and accurate path integral calculations on simple models and the singly excited bacteriochlorophyll dimer.

Graphical abstract: Density matrix and purity evolution in dissipative two-level systems: I. Theory and path integral results for tunneling dynamics
From the themed collection: 2021 PCCP HOT Articles
Paper

Competition between electron transfer and base-induced elimination mechanisms in the gas-phase reactions of superoxide with alkyl hydroperoxides

Elucidating the possible pathways in the mechanisms of the superoxide anion reactions with methyl, ethyl and tert-butyl hydroperoxides.

Graphical abstract: Competition between electron transfer and base-induced elimination mechanisms in the gas-phase reactions of superoxide with alkyl hydroperoxides
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

Non-adiabatic quantum interference in the ultracold Li + LiNa → Li2 + Na reaction

The outcome of the ultracold Li + LiNa reaction is governed by non-adiabatic quantum interference between the direct and looping pathways.

Graphical abstract: Non-adiabatic quantum interference in the ultracold Li + LiNa → Li2 + Na reaction
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

Excitation and ionisation cross-sections in condensed-phase biomaterials by electrons down to very low energy: application to liquid water and genetic building blocks

A model is presented for computing electron-impact electronic excitation and ionisation cross-sections for arbitrary condensed-phase biomaterials in a wide energy range, showing a general good agreement with the available experimental data.

Graphical abstract: Excitation and ionisation cross-sections in condensed-phase biomaterials by electrons down to very low energy: application to liquid water and genetic building blocks
From the themed collection: 2021 PCCP HOT Articles
Paper

Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces

Global switching on-the-fly trajectory surface hopping molecular dynamics simulation was performed on the accurate TD-B3LYP/6-31G* potential energy surfaces for E-to-Z and Z-to-E photoisomerization of dMe-OMe-NAIP up to S1(ππ*) excitation.

Graphical abstract: Nonadiabatic molecular dynamics simulation for the ultrafast photoisomerization of dMe-OMe-NAIP based on TDDFT on-the-fly potential energy surfaces
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

Structural and mechanical parameters of lipid bilayer membranes using a lattice refined self-consistent field theory

New implementation of SCF equations allows for improved predictions for the lipid bilayer structure and mechanical parameters. The stability window of membranes requires both Jm0 ∼ 0 (no break-up into micelles) and [small kappa, Greek, macron] < 0 (no ‘saddles’ are formed).

Graphical abstract: Structural and mechanical parameters of lipid bilayer membranes using a lattice refined self-consistent field theory
From the themed collection: 2021 PCCP HOT Articles
Paper

Low lattice thermal conductivity of a 5–8-peanut-shaped carbon nanotube

A metallic peanut-shaped CNT composed entirely of 5- and 8-membered rings, named 5–8-PSNT, is designed. Its lattice thermal conductivity is 95.87 W m−1 K−1, much lower than that of (6, 6) CNT. The mechanism of the low thermal conductivity is uncovered.

Graphical abstract: Low lattice thermal conductivity of a 5–8-peanut-shaped carbon nanotube
From the themed collection: 2021 PCCP HOT Articles
Paper

Solute-adsorption enhanced heterogeneous nucleation: the effect of Cu adsorption on α-Al nucleation at the sapphire substrate

Formation of an Al–Cu adsorption layer at the (0001) sapphire/liquid Al–Cu interface enhances the nucleation potency.

Graphical abstract: Solute-adsorption enhanced heterogeneous nucleation: the effect of Cu adsorption on α-Al nucleation at the sapphire substrate
From the themed collection: 2021 PCCP HOT Articles
Paper

High resolution ro–vibrational analysis of molecules in doublet electronic states: the ν1 fundamental of chlorine dioxide (16O35Cl16O) in the X2B1 electronic ground state

We report the spectrum of the ν1 fundamental of ClO2 centered in the infrared atmospheric window at 945.592 cm−1 measured with essentially Doppler limited resolution at an instrumental line width of 0.001 cm−1 using the Zürich prototype ZP2001 FTIR spectrometer.

Graphical abstract: High resolution ro–vibrational analysis of molecules in doublet electronic states: the ν1 fundamental of chlorine dioxide (16O35Cl16O) in the X2B1 electronic ground state
From the themed collection: 2021 PCCP HOT Articles
Paper

Artificial neural network prediction of self-diffusion in pure compounds over multiple phase regimes

Artificial neural networks (ANNs) were developed to accurately predict the self-diffusion constants for pure components in liquid, gas and super critical phases.

Graphical abstract: Artificial neural network prediction of self-diffusion in pure compounds over multiple phase regimes
From the themed collection: 2021 PCCP HOT Articles
Paper

Experimental observation of the unique solvation process along multiple solvation coordinates of photodissociated products

Schematic illustration of the photo-excitation process of the experiment. Solvation around the photo-dissociated radical has been monitored both in the electronic ground state and in the excited state.

Graphical abstract: Experimental observation of the unique solvation process along multiple solvation coordinates of photodissociated products
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

Mixing divalent ionic liquids: effects of charge and side-chains

We have prepared novel divalent ionic liquids based on the bis(trifluoromethylsulfonyl)imide anion where two charged imidazolium groups in the cations are either directly bound to each other or linked by a single atom.

Graphical abstract: Mixing divalent ionic liquids: effects of charge and side-chains
From the themed collection: 2021 PCCP HOT Articles
Paper

The primary photo-dissociation dynamics of lactate in aqueous solution: decarboxylation prevents dehydroxylation

We study the primary photolysis dynamics of aqueous lactate induced by photo-excitation at λ = 200 nm.

Graphical abstract: The primary photo-dissociation dynamics of lactate in aqueous solution: decarboxylation prevents dehydroxylation
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

The defect chemistry of non-stoichiometric PuOx

An increased knowledge of the chemistry of PuO2 is imperative for the design of procedures to store, dispose, or make use of PuO2.

Graphical abstract: The defect chemistry of non-stoichiometric PuO2±x
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

Morphology, energetics and growth kinetics of diphenylalanine fibres

The formation and stability of diphenylalanine fibres are studied by combining molecular dynamics simulations with microscopy and spectroscopy experiments, quantitatively detailing their morphology, energetics and growth kinetics.

Graphical abstract: Morphology, energetics and growth kinetics of diphenylalanine fibres
From the themed collection: 2021 PCCP HOT Articles
Open Access Paper

Homogeneous nucleation of carbon dioxide in supersonic nozzles II: molecular dynamics simulations and properties of nucleating clusters

Molecular dynamics simulations reveal the structural and energetic properties of carbon dioxide clusters nucleating in the gas phase at extreme undercooling.

Graphical abstract: Homogeneous nucleation of carbon dioxide in supersonic nozzles II: molecular dynamics simulations and properties of nucleating clusters
From the themed collection: 2021 PCCP HOT Articles
134 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 2021 articles highlighted as HOT by our Editors and Referees. Congratulations to all those featured!

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