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High quality research in physical chemistry, chemical physics and biophysical chemistry.
Hot Articles
Hot Article: Anomalous length and voltage dependence of single molecule conductance observed for short alkanedithiols between gold contacts
06 October 2009
Haiss et al. present a systematic experimental study of the electrical conductance of single alkanedithiol molecules (HS-(CH2)N-SH) between gold contacts for N = 3 -12.
Hot Article: Decomposition pathways for the photoactivated anticancer complex cis,trans,cis-[Pt(N3)2(OH)2(NH3)2]: insights from DFT calculations
02 October 2009
Sadler et al. use DFT and time-dependent DFT to provide new insights into the photodegradation pathways of the cytotoxic complex cis,trans,cis-[Pt(N3)2(OH)2(NH3)2].
Hot Paper: Parameterizations for Ice Nucleation in Biological and Atmospheric Systems
02 October 2009
Koop and Zobrist report on parameterizations for ice nucleation in biological and atmospheric systems.
Hot Paper: Enhanced Dihydrogen Adsorption in Symmetry-Lowered Metal-Porphyrin-Containing Frameworks
01 October 2009
Kim et al. investigate enhanced dihydrogen adsorption in symmetry-lowered metal-porphyrin-containing frameworks.
Hot Article: Simulation of DNA double-strand dissociation and formation during replica-exchange molecular dynamics simulations
16 September 2009
Zacharias and Kannan study the process of DNA double-strand formation for a four base pair (dCGCG) 2 model system.
Hot Paper: Structural Ultrafast Dynamics of Macromolecules: Diffraction of Free DNA and Effect of Hydration
15 September 2009
Shorokhov et.al. report on structural ultrafast dynamics of macromolecules.
Hot Article: Morphology hypothesized to influence aerosol particle deliquescence
15 September 2009
Martin et al. study aerosol particle deliquescence using a hygroscopic tandem nano-differential mobility analyzer.
Hot Paper: Coherent excited state intramolecular proton transfer probed by time-resolved fluorescence
15 September 2009
Joo and Kim investigate the reaction dynamics and associated potential energy surfaces of the proton (hydrogen) transfer.
Hot Article: Theoretical study of atmospheric clusters: HNO3/HCl/H2O
09 September 2009
Gómez et al. conduct a study of atmospheric clusters.
Hot Paper: Coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals
28 August 2009
Janesko et.al. observe a coulomb-only second-order perturbation theory in long-range-corrected hybrid density functionals.
Hot Article: Reversible lithium storage in LiF/Ti nanocomposites
26 August 2009
Li et al. invetsigate storage and transport behaviors of lithium in the LiF/Ti nanocomposites.
Hot Paper: Laser-induced 3D alignment and orientation of quantum-state-selected molecules
26 August 2009
Stapelfeldt et al. demonstrate that the degree of 3D alalignment and orientation is strongly enhanced when rotationally state-elected molecules are used as targets.
Hot Article: The formation of space-charge zones at grain boundaries in the perovskite oxide SrTiO3
25 August 2009
De Souza examines the thermodynamics of space-charge formation at grain boundaries in acceptor-doped SrTi03.
Hot Paper: Nanoscale heterogeneity and light-emission dynamics in solution-processed phosphorescent organic light-emitting devices
25 August 2009
Vacha et.al. observe nanoscale heterogeneity and light-emission dynamics in solution-processed phosphorescent organic light-emitting devices
Hot Paper: Kinetic Isotope Effect for Ground State Proton Transfer in the Green Fluorescent Protein: A Statistical Quantum Kinetics Model
25 August 2009
In this paper, Smith and colleagues look at the kinetic isotope effect for ground state proton transfer in the green flourescent protein.
Hot Article: Generalization of the continuous symmetry measure: the symmetry of vectors, matrices, operators and functions
21 August 2009
Avnir and Dryzun developed a novel general method for calculating the symmetry content of a variety of mathematical entities.
Hot Article: Restricted active space spin-flip configuration interaction approach: theory, implementation and examples
21 August 2009
Casanova and Head-Gordon examine the restricted active space spin-flip CI (RAS-SF) frontier natural orbitals of 8-acene.
Hot Article: Resolutions of the Coulomb operator Part III. Reduced-rank Schrödinger equations
18 August 2009
Limpanuparb and Gill consider a modified Schrödinger equation wherein the electron-electron repulsion terms are approximated by truncated one-particle resolutions.
Hot Article: Coupled Transport Processes in Responding Membranes: The Case of a Single Gradient
12 August 2009
Ĺberg and Wennerstrom present a theoretical study of two coupled diffusion processes through a responding membrane.
Hot Paper: Detection of complex formation and determination of intermolecular geometry through electrical anharmonic coupling of molecular vibrations using electron-vibration-vibration two-dimensional infrared spectroscopy
27 July 2009
Klug et.al. detect the formation of an intermolecular complex using electron-vibration-vibration two-dimensional infrared spectroscopy.
Hot Paper: Laboratory chamber studies on the formation of organosulphates from reactive uptake of monoterpene oxides
02 July 2009
In this paper, Herrmann and colleagues present their investigation into the formation of organosulphates from reactive uptake of monoterpene oxides.
Hot Article: Manifestation of Landau Level Effects in Optically-pumped NMR of Semi-insulating GaAs
01 July 2009
Hayes et al. invetsigate bulk semiconductors with optically-pumped NMR.
Hot Article: SERS Enhancement by Aggregated Au Colloids: Effect of Particle Size
01 July 2009
Bell and McCourt investigate the effect of particle size on SERS enhancements given by simple aggregated Au colloid solutions.
Hot Paper: Site-specific dynamic nuclear polarization of hydration water as a generally applicable approach to monitor protein aggregation
29 June 2009
Han et al. present a generally applicable approach for monitoring protein aggregation by detecting changes in surface hydration water dynamics.
Hot Paper: 14N HYSCORE investigation of the H-cluster of [FeFe] hydrogenase: Evidence for a nitrogen in the dithiol bridge
26 June 2009
In this paper, Lubitz and colleagues present spectroscopic investigations of the active site of [FeFe] hydrogenase.
Hot Article: Spin-dynamics of the spin-correlated radical pair in Photosystem I. Pulsed time-resolved EPR at high magnetic field
24 June 2009
Poluektov et al. investigate spin-dynamics of the spin-correlated radical pair in the Photosystem I reaction center protein with High-Frequency, time-resolved EPR spectroscopy.
Hot Article: Selective cleavage of the C-O bonds in alcohols and asymmetric ethers by dissociative electron attachment
22 June 2009
Allan and Ibanescu discover unexpected selectivity in the cleavage of C-O bonds in asymmetric ethers.
Hot Paper: The giant magnetic anisotropy energy of Fe+ ions in SrCl2
18 June 2009
Garcia Fernandez et al. investigate the giant magnetic anisotropy energy of Fe+ ions in SrCl2.
Hot Paper: Evidence for a Novel Bisacylphosphine Oxide Photoreaction from TRIR, TREPR and DFT studies
12 June 2009
In this paper, Woodward and colleagues observe unexpected photochemistry of bis(2,4,6-trimethylbenzoyl)phenylphosphine oxide using MFE, TREPR and DFT methods.
Hot Article: Tandem Extraction Strategy for Separation of Metallic and Semiconducting SWCNTs Using Condensed Benzenoid Molecules: Effects of Molecular Morphology and Solvent
12 June 2009
Zhang and colleagues use a tandem strategy to extract metallic and semiconducting single-walled carbon nanotubes from bulk sample via a two-step dispersion-centrifugation process.
Hot Article: HOx radical regeneration in isoprene oxidation over tropical forests
05 June 2009
Peeters and colleagues study two novel HOx-regenerating unimolecular reactions in the isoprene oxidation in pristine tropical forest conditions.
Hot Paper: Interfacial redox processes of cytochrome b562
01 June 2009
In this paper, Hildebrandt and colleagues study the interfacial redox processes of cytochrome b562.
Hot Paper: Ab initio DFT+U study of He atom incorporation into UO2 crystals
28 May 2009
In this paper, Gryaznov and colleagues present and discuss the results of a DFT+U study of He atom incorporation into UO2 crystals.
Hot Article: An integrated experimental and theoretical investigation on Cu(hfa)2 TMEDA: structure, bonding and reactivity
28 May 2009
Barreca and colleagues investigate Cu(hfa)2 TMEDA: structure, bonding and reactivity using an integrated multi-technique experimental-computational approach.
Hot Article: Solid-state 17O NMR as a sensitive probe to keto and gem-diol forms of alpha-keto acids
20 May 2009
Wu and colleagues use solid-state 17O NMR experiments to measure the 17O quadrupole coupling and chemical shift tensors for two alpha-keto acids.
Hot Article: Electronic Structure and Circular Dichroism Spectroscopy of Naphthalenediimide Nanotubes
20 May 2009
Hirst et al. study the electronic structure and circular dichroism spectroscopy of naphthalenediimide nanotubes.
Hot Paper: The Effect of Surface Roughness on the Plasmonic Response of Individual Sub-Micron Gold Spheres
20 May 2009
In this paper, Liz-Marzán and colleagues study the effects of surface roughness on the plasmonic response of individual sub-micron gold spheres.
Hot Article: Ice Growth in Supercooled Solutions of a Biological Antifreeze, AFGP 1-5: An Explanation in terms of Adsorption Rate for the Concentration Dependence of the Freezing point
14 May 2009
Knight and De Vries report on the results of a series of measurements of ice growing in supercooled solutions of an effective antifreeze.
Hot Article: Time-dependent current-density functional theory for generalized open quantum systems
11 May 2009
Aspuru-Guzik and colleagues report on time-dependent current-density functional theory for open quantum systems using closed non-interacting auxiliary systems.
Hot Article: Inhomogenous STLS theory and TDCDFT
01 May 2009
John Dobson dicusses the inhomogeneous Singwi-Tosi-Land-Sjolander theory in the context of time dependent current density functional theory.
Hot Paper: A NMR Crystallographic Approach for the Determination of the Hydrogen Substructure of Nitrogen bonded Protons
28 April 2009
In this paper, Senker and Seyfarth present an approach for determining the positions of the hydrogen atoms in NHx groups of crystalline materials.
Hot Article: Photoabsorption spectra from adiabatically exact time-dependent density-functional theory in real-time
23 April 2009
Kummel and Thiele investigate photoabsorption spectra from adiabatically exact time-dependent density-functional theory in real-time.
Hot Article: Negative Interference Dominates Collective Transport of Kinesin Motors in the Absence of Load
21 April 2009
Diehl and colleagues investigate the effects of negative interference on the collective transport of Kinesin Motors in the absence of load.
Hot Article: A companion perturbation theory for state specific multireference coupled cluster methods
08 April 2009
Evangelista and colleagues apply a partitioning scheme to the state-specific Mukherjee multireference coupled cluster method to derive a companion perturbation theory (Mk-MRPT2).
Hot Paper: Hysteresis in cross-bridge models of muscle
07 April 2009
In this paper, Walcott and Sun use a simple kinetic model to study hysteresis in muscle contraction.
Hot Article: A Time-Dependent Density-Functional Approach to Nonadiabatic Electron-Nucleus Dynamics: Formulation and a Photochemical Application
01 April 2009
Hirai and Sugino study nonadiabatic dynamics of electrons and nuclei using a time-dependent density-functional theory approach.
Hot Article: On the Concept of Ionicity in Ionic Liquids
01 April 2009
MacFarlane et al report on the concept of Ionicity in Ionic Liquids.
Hot Article: The Role Of Water In Silica Oligomerization Reaction
01 April 2009
Trinh et al apply Car-Parrinello Molecular Dynamics simulations with explicit inclusion of water molecules to investigate the reaction pathway for the anionic bond formation of sil...
Hot Article: New Catanionic Liquid Surfactants based on 1-Alkyl-3-Methylimidazolium Alkylsulfonates, [CnH2n+1mim][CmH2m+1SO3]: Mesomorphism and Aggregation
25 March 2009
Rebelo and colleagues investigate catanionic liquid surfactants based on 1-Alkyl-3-methylimidazolium Alkylsulfonates, mesmorphism and aggregation.
Hot Article: B-site cation diffusivity of Mn and Cr in perovskite-type LaMnO3 with cation-deficit nonstoichiometry
17 March 2009
Miyoshi and colleagues study the Mn tracer diffusivity and Cr impurity diffusivity in LaMnO3+? for the regime of cation-deficient nonstoichiometry with radio-isotope techniques.
Hot Article: Probing the hydrogen-bond network of water via time-resolved soft x ray spectroscopy
10 March 2009
Huse and colleagues employ a newly developed nanofluidic cell for transient soft x-ray spectroscopy in the liquid phase to study hydrogen bonding in water.
Hot Article: Ligand-Dependent Blinking of Zinc-Blende CdSe/ZnS Core/Shell Nanocrystals
05 March 2009
Shin and colleagues report on the ligand-dependent blinking of Zinc-Blende CdSe/ZnS Core/Shell Nanocrystals.
Hot Article: Low coverage adsorption properties of MIL-47, a combined experimental and simulation study
02 March 2009
Denayer and colleagues study the low coverage adsorption properties of the metal-organic framework MIL-47 using pulse chromatography and monte carlo simulations.
Hot Article: Au10-: Isomerism and Structure-Dependent O2 Reactivity
02 March 2009
Wang and Huang study the structural isomers of the Au10- cluster and their chemical reactivity with O2.
Hot Article: Minimum Electrophilicity Principle: An Analysis based upon the variation of both chemical potential and absolute hardness
02 March 2009
Morell and colleagues analyse the minimum electrophilicity principle through the variation of both chemical potential and chemical hardness.
Hot Article: Powder NMR crystallography of thymol
26 February 2009
Emsley and colleagues report a method of structure determination for powdered organic molecular crystals.
Hot Article: Optical differential reflectance spectroscopy of ultrathin epitaxial organic films
18 February 2009
Fritz and Forker report on the optical differential reflectance spectroscopy of ultrathin epitaxial organic films.
Hot Article: Computing free energies of interfaces in self-assembling systems
18 February 2009
Muller and colleagues compute the free energies of interfaces in self-assembling systems,
Hot Article: Redox switching and oxygen evolution electrocatalysis in polymeric iron oxyhydroxide films
06 February 2009
Mike Lyons and colleagues study outstanding issues regarding the electrocatalytic behaviour of multicycled iron oxyhydroxide films.
Hot Article: Controlled nanostructuring of a gold film covered with alkanethiol SAM by low-energy cluster implantation
30 January 2009
Lando and colleagues report on the deposition of gas-phase gold clusters on an organic self-assembled monolayer (SAM) of dodecanethiol molecules on a Au(111) surface.
Hot Paper: Hydroxide trapped in the interior of ice - a computational study
16 January 2009
In this paper, Cwiklik and Buch propose a new configuration for trapping of the hydroxide impurity in ice that impedes proton mobility.
Hot Article: Seven conformers of L-threonine in the gas phase: a LA-MB-FTMW study
30 October 2008
José Alonso and colleagues review some of their work on characterizing the conformers of natural amino acids.
Hot Article: Probing the dynamics of polyatomic multichannel elementary reactions by crossed molecular beam experiments with soft electron-ionization mass spectrometric detection
12 November 2008
Piergiorgio Casavecchia and colleagues highlight developments in the field of chemical reaction dynamics.
Hot Paper: Cyclohexadiene ring opening observed with 13 fs resolution: Coherent oscillations confirm the reaction path
06 November 2008
In this paper, Fuß and co-workers use femtosecond Ti-sapphire laser pulses to probe the ring opening of cyclohexadiene.
Hot Article: Collapse transition in proteins
14 November 2008
In this Perspective article, Gilad Haran and colleagues describe the basics of the collapse transition, starting with homopolymers and continuing with proteins.
Hot Article: Spectroscopy and conformational preferences of gas-phase helices
06 November 2008
In this paper, Thomas Rizzo and colleagues report the spectroscopy of two heilcal peptides.
Hot Article: Vibrational exciton coupling as a probe for phase transitions and shape changes of fluoroform aerosol particles
12 November 2008
Ruth Signorell and colleagues study the phase behavior and associated shape changes of fluoroform aerosol particles.
PCCP HOT papers published in 2008
In-depth articles & author interviews about very highly-rated PCCP papers published in 2008
PCCP HOT papers published in 2007
In-depth articles & author interviews about very highly-rated PCCP papers published in 2007
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