PCCP Hot Paper: On the position of the potential wall in DFT temporary anion calculations

24 September 2007

David Tozer and co-workers demonstrate that a very simple DFT scheme can provide orbitals, electron density, and other properties of a temporary anion from a single calculation wi...

PCCP Hot Paper: Nanotribology under Electrochemical Conditions: Influence of a Copper (Sub)Monolayer Deposited on Single Crystal Electrodes on Friction Forces Studied with Atomic Force Microscopy

29 October 2007

Baltruschat and Nielinger describe for the first time the influence of potential and adsorbates on friction forces under electrochemical conditions

PCCP Hot Paper: On the origin of the forward peak and backward oscillations in the F + H2(v = 0) to HF(v' = 2) + H reaction

Sokolovski et al apply a semiclassical complex angular momentum analysis to the F + H2(v = 0) to HF(v' = 2) + H reaction

PCCP Hot paper: The evolution of model catalytic systems; studies of structure, bonding and dynamics from single crystal metal surfaces to nanoparticles, and from low pressure (<10-3 Torr) to high pressure (>10-3 Torr) to liquid interfaces

09 July 2007

Gabor Somorjai et al. review the development of experimental techniques and evolution of the model systems for studying heterogeneous catalysis.

PCCP Hot paper: Non-covalent interactions in biomacromolecules

18 June 2007

Pavel Hobza describes the role of H-bonding and stacking interactions in the stabilisation of DNA, oligopeptides and proteins.

PCCP Hot paper: Theory, measurements, and modeling of OH and HO2 formation in the reaction of cyclohexyl radicals with O2

11 June 2007

Craig Taatjes and co-workers construct a kinetic model to allow more accurate predictions of hydrocarbon ignition.

PCCP Hot paper: Extended Förster theory for determining intraprotein distances: 2. An accurate analysis of fluorescence depolarisation experiments

11 June 2007

Lennart Johannson uses extended Förster theory for the quantitative determination of the intramolecular distances in proteins.

PCCP Hot paper: Double-hybrid density functionals with long-range dispersion corrections: higher accuracy and extended applicability

07 June 2007

Stefan Grimme significantly improves the accuracy of Double-Hybrid Density Functionals and emphasises the role of dispersion interactions in large molecules.

PCCP Hot Paper: Stepwise Interfacial Self-Assembly of Nanoparticles via Specific DNA Pairing

29 May 2007

Dayang Wang talks about the stepwise interfacial self-assembly of different inorganic nanoparticles via DNA base pairing at water/oil interfaces.

PCCP Hot paper: Bridging the pressure and material gap in heterogeneous catalysis

13 April 2007

Heiko Oosterbeek reports on the use of surface science techniques to investigate model catalysts and their performance in the Fischer-Tropsch reaction.

PCCP Hot paper: New theoretical investigations of the photodissociation of ozone in the Hartley, Huggins, Chappuis, and Wulf bands

15 March 2007

Reinhard Schinke et al review the combined electronic structure and quantum dynamical studies for all four absorption bands of ozone.

PCCP Hot paper: Reactions of sulfur dioxide on calcium carbonate single crystal and particle surfaces

01 March 2007

Vicki Grassian and colleagues look at the role water plays on the attack of calcium carbonate surfaces by sulfur dioxide.

PCCP Hot paper: Quintuple-zeta quality coupled-cluster correlation energies with triple-zeta basis sets

26 February 2007

Wim Klopper and colleagues present a new coupled-cluster method that can be used to investigate larger systems than conventional methods.

PCCP Hot paper: Surface Studies of Gas Sensing Metal Oxides

21 February 2007

Matthias Batzill and Ulrike Diebold discuss surface reduction processes and the interaction of oxygen with gas sensing metal oxide surfaces.

PCCP Hot paper: Probing dynamics of complex molecular systems with ultrafast 2D IR vibrational echo spectroscopy

21 February 2007

Michael Fayer describes the method and applications of ultrafast 2D-IR vibrational echo spectroscopy.

PCCP Hot paper: Fructose/dioxygen biofuel cell based on direct electron transfer-type bioelectrocatalysis

12 February 2007

Kenji Kano et al. construct a direct electron transfer-type one-compartment biofuel cell with a maximum power density of about 1 mW cm-2

PCCP Hot paper: Molecular ordering in a biaxial smectic-A phase studied by scanning transmission X-ray microscopy (STXM)

Hegmann and Kaznacheev demonstrate that scanning transmission x-ray microscopy (STXM) can contribute to and enhance our understanding of liquid crystal film textures.

PCCP Hot paper: Can the DFT-D method describe the full range of noncovalent interactions found in large biomolecules?

Hillier et al. explore the application of the DFT-D method to the interactions of biologically important molecules.

PCCP Hot paper: Cu/ZnO and Cu/ZrO2 interactions studied by contact angle measurement with TEM

Igor Kasatkin et al. apply the contact angle measurement technique to nano-scale oxide-supported metal particles.

PCCP Hot paper: Spectroscopy and potential energy surface of the H2-CO2 van der Waals complex: experimental and theoretical studies

Robert McKellar et al. calculate the 4-D potential energy surface for the interaction between hydrogen and carbon dioxide.

PCCP Hot paper: Consequences of chain networks on thermodynamic, dielectric and structural properties for liquid water

Teresa Head-Gordon and Steven Rick investigate an alternative structural view of water.

PCCP Hot paper: Product pair correlation in bimolecular reactions

Kopin Liu discusses product pair correlation and highlights its applications to bimolecular reaction dynamics.

PCCP Hot paper: Electrochemical determination of activation energies for methanol oxidation on polycrystalline platinum in acidic and alkaline electrolytes

Abruña et al. investigate the oxidation pathways of methanol at platinum electrodes

PCCP Hot paper: NMR crystallography of oxybuprocaine hydrochloride, Modification II°

Robin Harris presents chemical shift based crystallographic information from the solid-state NMR spectra of oxybuprocaine hydrochloride, a local anaesthetic and opthalmic drug.

PCCP Hot paper: Coherent and incoherent orientation and alignment of ICN photoproducts

Matt Costen and Greg Hall measure the velocity-resolved orientation of CN photofragments from ICN dissociation, using Doppler-resolved, polarized 1-photon absorption spectroscopy.

Cross sections for low-energy electron scattering from adenine in the condensed phase

Panajotovic et al. use HREEL spectroscopy to analyze the effects of low-energy electron attachment on thin thin films of adenine

PCCP Hot paper: Gas-phase electronic spectrum of the C14 ring

John P. Maier reports the first observation of the gas-phase electronic spectrum of monocyclic C14.

PCCP Hot paper: Compositional analysis of copper-silica precipitation tubes

Oliver Steinbock investigates the structure and elemental composition of silica gardens.

A microwave-heated infrared reaction cell for the in situ study of heterogeneous catalysts

McDougall et al. present a microwave-heated infrared reactor for the in situ study of heterogeneous catalysts

PCCP Hot paper: Atomic polarization in the photodissociation of diatomic molecules

Clark et al. review the recent progress that has been made in understanding the angular momentum polarization of atomic photofragments.

PCCP Hot paper: Doppler-free/Doppler-sliced ion imaging

Arthur Suits reports the use of an unusual laser beam geometry that allows 'slicing' of H or D atom velocity distributions.

PCCP Hot paper: Interaction of proteins with linear polyelectrolytes and spherical polyelectrolyte brushes in aqueous solution

Matthias Ballauff and Alexander Wittemann review recent experiments on the interaction of proteins with anionic polyelectrolytes in aqueous solution.

PCCP Hot Paper: Molecular mechanics methods for predicting protein-ligand binding

Matthew Jacobson reviews recent computational work developed to predict protein-ligand binding

PCCP Hot paper: Toward an integrated computational approach to CW-ESR spectra of free radicals

Vincenzo Barone addresses the basic theoretical tools required to predict CW-ESR spectra observables.

PCCP Hot paper: Quantitative measurement and interpretation of optical second harmonic generation from molecular interfaces

Hongfei Wang reviews the recent developments in second harmonic generation for the investigation of molecular structure and conformations.

PCCP Nano Hot paper: Biosensing with conically shaped nanopores and nanotubes

Charles Martin describes a new approach to biosensor design, which could lead to early-stage diagnosis of diseases.

PCCP Hot paper: First Steps Towards Dissolution of NaSO4- by Water

Lai-Sheng Wang and colleagues report the first dissolution states of sulfate salts in water.

PCCP Hot paper: Probing Actinide Electronic Structure Using Fluorescence and Multi-Photon Ionisation Spectroscopy

Michael Heaven discusses recent theoretical and spectroscopic studies of actinide oxides

PCCP Hot paper: Large Molecular Aggregates: From Atmospheric Aerosols to Drug Nanoparticles

Ruth Signorell and colleagues discuss the properties of aggregates at a molecular level.

PCCP Hot paper: Electrochemically deposited Pd-islands on an organic surface

Christof Wöll applies a new method to fabricate high-quality electrodes, which are well suited to inject charge into molecular materials

PCCP Hot paper: Surface Grafted Polymer Brushes as Ideal Building Blocks for Smart Surfaces

Wilhelm Huck highlights the recent developments in the field of polymer brushes.

PCCP Hot paper: Parity conservation and polarization of differential cross sections

Laurent Bonnet and colleagues discover why classical mechanics fails for differential cross sections of atom-diatom insertion reactions.

PCCP Hot paper: Treating dispersion effects in extended systems by hybrid MP2:DFT calculations-protonation of isobutene in zeolite ferrierite

Joachim Sauer proposes a hybrid computational method to study problems that involve both bond rearrangements and van-der-Waals interactions.

PCCP Hot Paper: Absorption and Scattering Microscopy of Single Metal Nanoparticles

Michel Orrit discusses the optical study of individual metal nanoparticles.

PCCP Hot Nano paper: Solid State NMR Studies of Photoluminescent Cadmium Chalcogenide Nanoparticles

Christopher Ratcliffe demonstrates that solid-state NMR is a useful tool to gain insight into the structure of nanoparticles

PCCP Hot Paper: Imaging study of vibrational predissociation of the HCl-acetylene dimer: pair-correlated distributions

Reisler et al. investigate the predissociation dynamics of the HCl-acetylene dimer using velocity map imaging and REMPI at the pair correlated level

PCCP Hot Paper: State-correlation matrix of the product pair from the reaction of F+CD4

Kopin Liu presents an extensive investigation of the product pair correlation of the F+CD4 reaction.

PCCP Hot Paper: Velocity map imaging of ion-molecule reactive scattering: The Ar+ + N2 charge transfer reaction

Roland Wester describes a new velocity map imaging spectrometer for the study of crossed-beam reactive collisions between ions and neutrals

PCCP Hot Paper: Photoelectron imaging of propanal by resonant multiphoton ionization via the 3s Rydberg state

Suits et al. show that two distinct conformers for the propanal cation can be selectively created by REMPI excitation via two intermediate conformational origins of the 3s Rydberg ...

PCCP Hot paper: Evaluation of models for the low temperature combustion of alkanes

John Griffiths and co-workers discuss computational models for the combustion of alkanes, which can be used to identify explosion hazards

PCCP Hot paper: Infrared Spectroscopy of the Li+(H2O)Ar Complex

In the first full study, the Lisy and Duncan groups examine the Li+(H2O) complex produced with different ion sources, resolving a dispute about the interpretation of IR spectra

PCCP Hot paper: Brilliant opportunities across the spectrum

John Evans examines the enormous opportunities opened up by the new Diamond Light Source scientific facility

PCCP Hot paper: Molecular beams with a tunable velocity

Cynthia Heiner describes how to control molecules, using Stark decelerated molecular beams with a tunable velocity

PCCP Hot paper: Electrochemical Bursting Oscillations

Istvan Kiss and John Hudson's new study provides a guideline for experimental and theoretical explorations of complex biological rhythms

PCCP Hot paper: Hydrogen adsorption on the zeolite Li-FER

Carlos Otero Areán discovers new information about solid-gas interactions, with consequences for gas separation, atmosphere pollution control, and gas storage and transport.

PCCP Hot paper: Selective Catalytic Reduction of NO over Supported Silver Catalysts

Atsushi Satsuma investigates selective catalytic reduction technology, which could greatly reduce vehicle carbon dioxide emissions

PCCP Hot paper: Sub-diffraction limited microscopy of lipid vesicles

Robin Hochstrasser causes a lipid vesicle to emit bursts of light when fluorescent probes collide with it

PCCP Hot paper: Nuclear Spins initiate para-H2 ortho-H2 Conversion

A German research team's new insight into nuclear spin dynamics could lead to sensitivity enhancement in NMR and new medical imaging applications

PCCP Hot paper: Air and Water Stable Ionic Liquids in Physical Chemistry

Frank Endres reports on ionic liquids - solvents with remarkable physical properties

PCCP Hot paper: Parity violation and the riddle of the origin of life

Meir Shinitzky's controversial new work proposes a novel answer to the much-debated question of why nature prefers molecules of one type over their mirror images

PCCP Hot paper: Accessing higher-energy dissociation channels

Travis Fridgen shows a way to access higher-energy dissociation channels in Infrared Multiple-Photon Dissociation studies

PCCP Hot Paper: Structure characterization of liquid crystal free standing filaments

Alexandru Nemes elucidates the microstructure of stable free standing liquid filaments

PCCP Hot paper: Platinum Deposition in the Polymer Electrolyte Membrane of a PEM Fuel Cell

Kazuaki Yasuda investigates the causes of the long-term degradation of Proton-exchange membrane fuel cells

PCCP Hot paper: Experimental evidence for internal structure in aqueous - organic nanodroplets

Barbara Wyslouzil shows for the first time that organic droplets with a radius as small as 10nm can exhibit a core-shell structure

PCCP Hot paper: Making catalysts from Palladium-coated nickel nanoclusters

Gadi Rothenberg takes a bottom-up approach to nanotechnology, creating nanoparticles with remarkably enhanced catalytic activity.

PCCP Hot paper: A New Approach for Distinguishing Polymorphs and Solvates

Robin Harris presents a new approach for distinguishing polymorphs and solvates, which will have important pharmaceutical applications

PCCP Hot paper: Electrochemical multi-tagging of cysteinyl peptides during microspray mass spectrometry

Hubert Girault develops the technique of electrochemical tagging, preparing the way for its extension to biological samples

PCCP Hot paper: The Effect of Torsion Angle on the Rate of Intramolecular Triplet Energy Transfer

Anthony Harriman overcomes a formidable synthetic challenge to demonstrate the concept of angle dependent rates of electron transfer for the first time.

PCCP Hot paper: A new approach to electron correlation

Peter Gill proposes a radical approach to the electron correlation problem based on a new function, the Omega Intracule

PCCP Hot paper: Water Molecules Clusters Measured at Water/Air Interfaces Using Atomic Force Microscopy

New information about interfacial properties of water is revealed by Omar Teschke, who has measured its dielectric permittivity profile at a hydrophobic surface

PCCP Hot paper: Simulation of Uranyl(VI) Adsorption Equilibria onto a Clay Surface

Molecular dynamics simulations may help the processing of uranium containing wastes in the environment

PCCP Hot Paper: Parallel Tempering

Michael Deem discusses new applications enabled by the exciting technique of parallel tempering

PCCP Hot paper: A new way to study gas phase conformations of glycosaminoglycans

Conformational analyses of carbohydrates are challenging, but will be helped by a new method developed by Dusan Uhrin

PCCP Hot paper: Kinetics of Model Energy Landscapes - An Approach to Complex Systems

Stephen Berry takes a new approach to investigate the important information necessary for studying complex systems

PCCP Hot paper: New NMR method to study soft materials

Sergey Dvinskikh introduces a new NMR experiment that makes it possible to examine molecular properties in solids and soft materials.

PCCP Hot Paper: Accelerated, energy-conserving Born-Oppenheimer molecular dynamics

A method to accelerate exciting but computationally expensive molecular dynamics simulations is developed by John Herbert.

PCCP Hot paper: Gold nanoparticle multilayers and ion-induced rectification

Shaowei Chen shows that the charge transfer between the nanoparticles and the drain electrode in a semiconductor field-effect transistor could be manipulated by simple electrolyte ...

PCCP Hot paper: Decoherence and control of vibrational wavepackets

Mizuho Fushitani demonstrates the use of a powerful new tool to investigate electronic coherence.

PCCP Hot paper: Liquid-like relaxation in hyperquenched water at <140 K

Ingrid Kohl shows that water's relaxation behaviour at low temperatures is that of a liquid, not a glass as has been claimed.

PCCP Hot paper: Growth of crystalline Rubrene films with enhanced stability

Gregor Witte demonstrates that crystalline rubrene films reveal an enhanced thermal and chemical stability compared to OMBD grown films.

PCCP Hot paper: Theoretical breakthrough - analysis of the errors in explicitly correlated electronic structure theory

A single error source is pinpointed as the culprit for incomplete convergence in explicitly correlated R12 electronic structure calculations

PCCP Hot paper: Side-hole to anti-hole conversion in time-resolved transient spectral hole-burning of emerald

Hole-burning using cheap diode lasers allows simultaneous measurement of magnetic properties and electron spin-dynamics in low magnetic fields

PCCP Hot paper: The first step towards the coherent control of surface reactions

Mode selective excitation of coherent phonons on a well-defined adsorbate paves the way for dynamical control at metal surfaces

PCCP Hot paper: Bubble guidance of tubular growth in reaction-precipitation systems

The first study aiming at the understanding the growth dynamics of tubular precipitation structures guided by buoyant gas bubbles

PCCP Hot paper: Supercooled Organic Particles - Implications for Atmospheric Aerosol

Exciting studies on reactions of organic particles representing meat-cooking aerosol with potential atmospheric implications.

PCCP Hot paper: Pure Rotational Spectra of LuF and LuCl

The first step towards identifying astrophysically-important Lutetium compounds in interstellar space

PCCP Hot paper: A new technique for studying proteins

A new technique making it possible to accurately measure the compressibility of proteins has been developed.

PCCP Hot paper: Soda-lime silicate glasses

Cation diffusion and ionic conductivity in soda-lime silicate glasses.

PCCP Hot paper: Coupling of the atmospheric iodine and sulfur cycles

Kinetics Study of the Reaction of Iodine Monoxide Radicals with Dimethyl Sulphide

PCCP Hot Paper: The mysterious nature of water

Gyan Johari may have elucidated the structure of super-cooled water by directly determining the relaxation time of water.

PCCP Hot paper: The first mid-IR action spectrum of a gas-phase protein

The first IR spectroscopic investigation of a 'seriously large' gas-phase protein has been obtained by Gert von Helden and colleagues.

PCCP Hot paper: What UV does to ozone

O(1D) orbital orientation in the ultraviolet photodissociation of ozone