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Themed collection PCCP’s 15th anniversary

45 items
Editorial

PCCP’s 15th anniversary

The 15th anniversary of PCCP.

Graphical abstract: PCCP’s 15th anniversary
From the themed collection: PCCP’s 15th anniversary
Perspective

Directions of chemical change: experimental characterization of the stereodynamics of photodissociation and reactive processes

Molecular alignment and orientation: role in chemical reactions and surface processes. Roaming and triple fragmentation, deviation from Arrhenius behavior, and chirality.

Graphical abstract: Directions of chemical change: experimental characterization of the stereodynamics of photodissociation and reactive processes
From the themed collection: PCCP’s 15th anniversary
Perspective

Porphyrin-based sensor nanoarchitectonics in diverse physical detection modes

This review highlights recent progress in porphyrin-based sensors involving different physical detection modes.

Graphical abstract: Porphyrin-based sensor nanoarchitectonics in diverse physical detection modes
From the themed collection: PCCP’s 15th anniversary
Perspective

Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters

Recent progress in “on-the-fly” trajectory simulations of molecular reactions, using different electronic structure methods is discussed, with analysis of the insights that such calculations can provide and of the strengths and limitations of the algorithms available.

Graphical abstract: Ab initio and semi-empirical Molecular Dynamics simulations of chemical reactions in isolated molecules and in clusters
From the themed collection: PCCP’s 15th anniversary
Perspective

Where macro meets micro

Phase diagrams for large (a) and small (b) systems. The new variable D is the ratio of the two phase in equilibrium.

Graphical abstract: Where macro meets micro
From the themed collection: PCCP’s 15th anniversary
Open Access Perspective

Advanced magnetic resonance strategies for the elucidation of nanostructured soft matter

Advanced magnetic resonance techniques of NMR, EPR, and DNP provide unique information on the structure and dynamics of nanostructured soft matter.

Graphical abstract: Advanced magnetic resonance strategies for the elucidation of nanostructured soft matter
From the themed collection: PCCP’s 15th anniversary
Perspective

Gd3+ spin labeling for distance measurements by pulse EPR spectroscopy

The recent developments of double electron–electron resonance (DEER) distance measurements using Gd3+ (S = 7/2) tags for probing conformations of biomolecules in frozen solutions are presented.

Graphical abstract: Gd3+ spin labeling for distance measurements by pulse EPR spectroscopy
From the themed collection: PCCP’s 15th anniversary
Communication

Crystal polymorphism: dependence of oxygen diffusion through 2D ordered Co nanocrystals

Oxygen diffusion through 8 nm Co nanocrystals by change in crystal structures.

Graphical abstract: Crystal polymorphism: dependence of oxygen diffusion through 2D ordered Co nanocrystals
From the themed collection: PCCP’s 15th anniversary
Paper

A hybrid bis(amino-styryl) substituted Bodipy dye and its conjugate diacid: synthesis, structure, spectroscopy and quantum chemical calculations

An unusual fluorescent dye equipped with two disparate amino groups undergoes two-step protonation (or oxidation) leading to superior pH sensing behaviour.

Graphical abstract: A hybrid bis(amino-styryl) substituted Bodipy dye and its conjugate diacid: synthesis, structure, spectroscopy and quantum chemical calculations
From the themed collection: PCCP’s 15th anniversary
Paper

Numerical calculations of space charge layer effects in nanocrystalline ceria. Part II: detailed analysis of the space charge layer properties

The features of space charge profiles and their dependencies are investigated in detail; arising prospects and limitations for applications are discussed.

Graphical abstract: Numerical calculations of space charge layer effects in nanocrystalline ceria. Part II: detailed analysis of the space charge layer properties
From the themed collection: PCCP’s 15th anniversary
Paper

Numerical calculations of space charge layer effects in nanocrystalline ceria. Part I: comparison with the analytical models and derivation of improved analytical solutions

Using numerical calculations the reliability of the standard analytical models of space charge effects is evaluated; improved solutions are proposed.

Graphical abstract: Numerical calculations of space charge layer effects in nanocrystalline ceria. Part I: comparison with the analytical models and derivation of improved analytical solutions
From the themed collection: PCCP’s 15th anniversary
Paper

Human serum albumin binding to silica nanoparticles – effect of protein fatty acid ligand

Fat containing and defatted human serum albumin adsorption to silica nanoparticles have different structures and time dependence to form.

Graphical abstract: Human serum albumin binding to silica nanoparticles – effect of protein fatty acid ligand
From the themed collection: PCCP’s 15th anniversary
Paper

Nanoporous molybdenum carbide wires as an active electrocatalyst towards the oxygen reduction reaction

A non-precious metal electrocatalyst has been developed for the oxygen reduction reaction based on nanoporous molybdenum carbide (nano-Mo2C) wires through a facile calcination of sub-nanometer periodic organic–inorganic hybrid nanowires.

Graphical abstract: Nanoporous molybdenum carbide wires as an active electrocatalyst towards the oxygen reduction reaction
From the themed collection: PCCP’s 15th anniversary
Paper

Sensitivity of local hydration behaviour and conformational preferences of peptides to choice of water model

Secondary structural preferences of the beta-hairpin of the 2GB1 protein in the folded and unfolded ensembles are shown to be sensitive to the choice of water model.

Graphical abstract: Sensitivity of local hydration behaviour and conformational preferences of peptides to choice of water model
From the themed collection: PCCP’s 15th anniversary
Open Access Paper

The 6Hankel asymptotic approximation for the uniform description of rainbows and glories in the angular scattering of state-to-state chemical reactions: derivation, properties and applications

The 6Hankel approximation agrees very closely with a partial wave series calculation for the forward angular scattering.

Graphical abstract: The 6Hankel asymptotic approximation for the uniform description of rainbows and glories in the angular scattering of state-to-state chemical reactions: derivation, properties and applications
From the themed collection: PCCP’s 15th anniversary
Open Access Paper

Measuring the Brønsted acid strength of zeolites – does it correlate with the O–H frequency shift probed by a weak base?

ΔνOH (see the figure) can be a misleading indicator of zeolite Brønsted acidity, as shown by VTIR spectroscopy and calorimetry.

Graphical abstract: Measuring the Brønsted acid strength of zeolites – does it correlate with the O–H frequency shift probed by a weak base?
From the themed collection: PCCP’s 15th anniversary
Open Access Paper

Microkinetics of oxygenate formation in the Fischer–Tropsch reaction

Selective formation of long chain oxygenates from synthesis gas comes at the cost of increased methane formation.

Graphical abstract: Microkinetics of oxygenate formation in the Fischer–Tropsch reaction
From the themed collection: PCCP’s 15th anniversary
Paper

Construction of a metal–organic monolayer–semiconductor junction on a hydrogen-terminated Si(111) surface via Si–C covalent linkage and its electrical properties

An M–OM–S structure with Pt nanoclusters and continuous Ag metal as a top layer and a mixed organic monolayer with thiol and methyl terminal group was constructed on an oxide free n-Si surface. The M–OM–S junction showed diode-like characteristics.

Graphical abstract: Construction of a metal–organic monolayer–semiconductor junction on a hydrogen-terminated Si(111) surface via Si–C covalent linkage and its electrical properties
From the themed collection: PCCP’s 15th anniversary
Paper

Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers

Toward a comprehensive and robust computational protocol for simulation of fully anharmonic vibrational (IR) spectra of nucleic acid base complexes and their adsorption on solid supports (organic/inorganic).

Graphical abstract: Dispersion corrected DFT approaches for anharmonic vibrational frequency calculations: nucleobases and their dimers
From the themed collection: PCCP’s 15th anniversary
Paper

Electronic structure of positive and negative polarons in functionalized dithienylthiazolo[5,4-d]thiazoles: a combined EPR and DFT study

A combined EPR and DFT study reveals the spin density distribution in positive and negative polarons of small molecules with potential applications in organic solar cells.

Graphical abstract: Electronic structure of positive and negative polarons in functionalized dithienylthiazolo[5,4-d]thiazoles: a combined EPR and DFT study
From the themed collection: PCCP’s 15th anniversary
Paper

Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore

Fast and efficient intramolecular energy transfer takes place in the umbelliferone–alizarin bichromophore; the process is well described by the Förster mechanism.

Graphical abstract: Ultrafast resonance energy transfer in the umbelliferone–alizarin bichromophore
From the themed collection: PCCP’s 15th anniversary
Paper

Magnetic nanoparticle clusters as actuators of ssDNA release

Clusters of magnetic nanoparticles formed by DNA hybridization and release of ssDNA through magnetic actuation.

Graphical abstract: Magnetic nanoparticle clusters as actuators of ssDNA release
From the themed collection: PCCP’s 15th anniversary
Paper

Electrochemical activation of pristine single walled carbon nanotubes: impact on oxygen reduction and other surface sensitive redox processes

The effect of systematic anodic pre-treatments of pristine single walled carbon nanotube (SWNT) forests on the electrochemical response towards a variety of redox processes is investigated.

Graphical abstract: Electrochemical activation of pristine single walled carbon nanotubes: impact on oxygen reduction and other surface sensitive redox processes
From the themed collection: PCCP’s 15th anniversary
Paper

A combined DFT + U and Monte Carlo study on rare earth doped ceria

Interactions in doped ceria were investigated by means of DFT + U. The defect distribution and its effect on the oxygen ion conductivity were simulated applying Monte Carlo methods.

Graphical abstract: A combined DFT + U and Monte Carlo study on rare earth doped ceria
From the themed collection: PCCP’s 15th anniversary
Paper

The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole

Electrostatic potential calculations and DFT-SAPT analysis reveal the dependence of σ-hole magnitude and size, and the respective halogen bond directionality.

Graphical abstract: The strength and directionality of a halogen bond are co-determined by the magnitude and size of the σ-hole
From the themed collection: PCCP’s 15th anniversary
Paper

Copper–amyloid-β complex may catalyze peroxynitrite production in brain: evidence from molecular modeling

The facile occurrence of an Aβ-catalyzed generation of peroxynitrite in the brain, alternative to H2O2-route, is proposed on the basis of QM/MM calculations.

Graphical abstract: Copper–amyloid-β complex may catalyze peroxynitrite production in brain: evidence from molecular modeling
From the themed collection: PCCP’s 15th anniversary
Paper

Dynamics of the O(3P) + C2H2 reaction from crossed molecular beam experiments with soft electron ionization detection

Crossed-beam studies of O(3P) + C2H2 reveal a branching ratio between the reaction channels HCCO + H and CH2 + CO constant with collision energy.

Graphical abstract: Dynamics of the O(3P) + C2H2 reaction from crossed molecular beam experiments with soft electron ionization detection
From the themed collection: PCCP’s 15th anniversary
Paper

Theory of charge hopping along a disordered polymer chain

We built a model of charge transport in a single disordered polymer chain starting from a model Hamiltonian of the system.

Graphical abstract: Theory of charge hopping along a disordered polymer chain
From the themed collection: PCCP’s 15th anniversary
Paper

Cyclotriphosphazene appended porphyrins and fulleropyrrolidine complexes as supramolecular multiple photosynthetic reaction centers: steady and excited states photophysical investigation

Artificial photosynthetic model systems were designed with cyclophosphazene decorated multiporphyrin chromophores and fulleropyrrolidine.

Graphical abstract: Cyclotriphosphazene appended porphyrins and fulleropyrrolidine complexes as supramolecular multiple photosynthetic reaction centers: steady and excited states photophysical investigation
From the themed collection: PCCP’s 15th anniversary
Paper

A high-performance platinum electrocatalyst loaded on a graphene hydrogel for high-rate methanol oxidation

We report a Pt-based composite catalyst with strong activity, high efficiency and excellent stability for the electro-oxidation of methanol.

Graphical abstract: A high-performance platinum electrocatalyst loaded on a graphene hydrogel for high-rate methanol oxidation
From the themed collection: PCCP’s 15th anniversary
Open Access Paper

Effect of chromophore encapsulation on linear and nonlinear optical properties: the case of “miniSOG”, a protein-encased flavin

Experiments and computations are consistent in showing that a protein cage does not necessarily influence a chromophore's nonlinear optical properties.

Graphical abstract: Effect of chromophore encapsulation on linear and nonlinear optical properties: the case of “miniSOG”, a protein-encased flavin
From the themed collection: PCCP’s 15th anniversary
Open Access Paper

The Raman spectrum of isolated water clusters

The symmetric OH stretching modes in isolated water tetramers and pentamers are detected for the first time and show signs of resonance with OH bending overtones.

Graphical abstract: The Raman spectrum of isolated water clusters
From the themed collection: PCCP’s 15th anniversary
Paper

What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption

How do linker functionalization or changes in geometry turn a hydrophobic ZIF into a hydrophilic material?

Graphical abstract: What makes zeolitic imidazolate frameworks hydrophobic or hydrophilic? The impact of geometry and functionalization on water adsorption
From the themed collection: PCCP’s 15th anniversary
Paper

Shock wave and modeling study of the thermal decomposition reactions of pentafluoroethane and 2-H-heptafluoropropane

The thermal dissociation of C2F5H proceeds via C–C bond fission (19), followed by chain reactions with intermediate formation of CF3H.

Graphical abstract: Shock wave and modeling study of the thermal decomposition reactions of pentafluoroethane and 2-H-heptafluoropropane
From the themed collection: PCCP’s 15th anniversary
Paper

The nature of coherences in the B820 bacteriochlorophyll dimer revealed by two-dimensional electronic spectroscopy

The nature of quantum coherence in a photosynthetic complex is revealed by combination of two-dimensional electronic spectroscopy and modeling in a complete basis of electronic and vibrational states.

Graphical abstract: The nature of coherences in the B820 bacteriochlorophyll dimer revealed by two-dimensional electronic spectroscopy
From the themed collection: PCCP’s 15th anniversary
Paper

Local silico-aluminophosphate interfaces within phosphated H-ZSM-5 zeolites

In zeolite H-ZSM-5, H3PO4 binds irreversibly to the Al–OH groups of partially dislodged four-coordinated framework aluminium, forming local silico-aluminophosphate interfaces.

Graphical abstract: Local silico-aluminophosphate interfaces within phosphated H-ZSM-5 zeolites
From the themed collection: PCCP’s 15th anniversary
Paper

AFM study of oxygen reduction products on HOPG in the LiPF6–DMSO electrolyte

Ex situ atomic force microscopy (AFM) has been used to study the morphology of oxygen reduction products in the LiPF6–dimethyl sulfoxide (DMSO) electrolyte, i.e. Li2O2 on a highly oriented pyrolytic graphite (HOPG) surface.

Graphical abstract: AFM study of oxygen reduction products on HOPG in the LiPF6–DMSO electrolyte
From the themed collection: PCCP’s 15th anniversary
Open Access Paper

Coupled-cluster calculations of the lowest 0–0 bands of the electronic excitation spectrum of naphthalene

Calculation of basis set extrapolated CC2 excitation energies and 0–0 transitions of the two lowest excited states of naphthalene.

Graphical abstract: Coupled-cluster calculations of the lowest 0–0 bands of the electronic excitation spectrum of naphthalene
From the themed collection: PCCP’s 15th anniversary
Paper

ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy

By fitting linear parameters to a training set and validating the resulting parameters on a primary test set, a maximally-transferable density functional (circled) has been selected from over 16 000 candidate functionals.

Graphical abstract: ωB97X-V: A 10-parameter, range-separated hybrid, generalized gradient approximation density functional with nonlocal correlation, designed by a survival-of-the-fittest strategy
From the themed collection: PCCP’s 15th anniversary
Paper

Performance and durability of Pt/C cathode catalysts with different kinds of carbons for polymer electrolyte fuel cells characterized by electrochemical and in situ XAFS techniques

Pt/AB possesses 8 times higher durability than Pt/KB due to different structural and electronic behaviors.

Graphical abstract: Performance and durability of Pt/C cathode catalysts with different kinds of carbons for polymer electrolyte fuel cells characterized by electrochemical and in situ XAFS techniques
From the themed collection: PCCP’s 15th anniversary
Paper

Control of conformers combining cooling by supersonic expansion of seeded molecular beams with hexapole selection and alignment: experiment and theory on 2-butanol

Disentangling the nine rotamers of the simplest chiral alcohol for gas-phase stereodynamical investigations.

Graphical abstract: Control of conformers combining cooling by supersonic expansion of seeded molecular beams with hexapole selection and alignment: experiment and theory on 2-butanol
From the themed collection: PCCP’s 15th anniversary
Paper

Timescales of water transport in viscous aerosol: measurements on sub-micron particles and dependence on conditioning history

Evaporation and condensation studies on single optically trapped aqueous sucrose particles explore viscous behavior below the glass transition relative humidity.

Graphical abstract: Timescales of water transport in viscous aerosol: measurements on sub-micron particles and dependence on conditioning history
From the themed collection: PCCP’s 15th anniversary
Paper

Comparative dynamics of the two channels of the reaction of D + MuH

The dynamics of the asymmetric D + MuH (Mu = Muonium) reaction leading to Mu exchange, DMu + H, and H abstraction, DH + Mu, channels has been investigated using time-independent quantum mechanical (QM) calculations.

Graphical abstract: Comparative dynamics of the two channels of the reaction of D + MuH
From the themed collection: PCCP’s 15th anniversary
Paper

Structural and dynamical characteristics of trehalose and sucrose matrices at different hydration levels as probed by FTIR and high-field EPR

A molecular model of nitroxide-doped disaccharide matrices, derived from high-field EPR and FTIR, rationalizes the efficacy of trehalose as a bioprotectant.

Graphical abstract: Structural and dynamical characteristics of trehalose and sucrose matrices at different hydration levels as probed by FTIR and high-field EPR
From the themed collection: PCCP’s 15th anniversary
Paper

Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy

The recently-developed non-covalent interactions technique is used to visualise the various types of inter- and intra-molecular interactions evidenced by conformer-selective gas phase spectroscopy.

Graphical abstract: Unraveling non-covalent interactions within flexible biomolecules: from electron density topology to gas phase spectroscopy
From the themed collection: PCCP’s 15th anniversary
45 items

About this collection

With this issue, we mark 15 years since the very first issue of Physical Chemistry Chemical Physics was published.

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