PCCP’s 15th anniversary
The 15th anniversary of PCCP.
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.
Porphyrin-based sensor nanoarchitectonics in diverse physical detection modes
This review highlights recent progress in porphyrin-based sensors involving different physical detection modes.
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.
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.
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.
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.
Crystal polymorphism: dependence of oxygen diffusion through 2D ordered Co nanocrystals
Oxygen diffusion through 8 nm Co nanocrystals by change in crystal structures.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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).
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.
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.
Magnetic nanoparticle clusters as actuators of ssDNA release
Clusters of magnetic nanoparticles formed by DNA hybridization and release of ssDNA through magnetic actuation.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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?
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
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.
About this collection
With this issue, we mark 15 years since the very first issue of Physical Chemistry Chemical Physics was published.