Archive for the ‘Themed Issue’ Category

Themed collection now online: Electron delocalization and aromaticity

Cover image for Kekule issue showing a sketch of a benzene moleculeClick through to read the Themed Collection online: ‘‘Electron delocalization and aromaticity: 150 years of the Kekulé benzene structure’’

Guest Edited by Gabriel Merino and Miquel Solà this collection of articles celebrates the 150th anniversary of the seminal paper ‘‘Sur la constitution des substances aromatiques’’ by August Kekulé and presents a snapshot of present-day research in aromaticity.

All articles in the collection are free to access until 17 June 2016, including:

Editorial
Celebrating the 150th anniversary of the Kekulé benzene structure
Gabriel Merino and Miquel Sola
Phys. Chem. Chem. Phys., 2016, 18, 11587 DOI:10.1039/C6CP90088G

Perspective
Beyond organic chemistry: aromaticity in atomic clusters
Alexander I. Boldyrev and Lai-Sheng Wang
Phys. Chem. Chem. Phys., 2016, 18, 11589 DOI:10.1039/C5CP07465G

Communication
How does tetraphenylethylene relax from its excited states?
Antonio Prlj, Nađa Došlić and Clémence Corminboeuf
Phys. Chem. Chem. Phys., 2016, 18, 11606 DOI:10.1039/C5CP04546K

Paper
Computational study on donor–acceptor optical markers for Alzheimer’s disease: a game of charge transfer and electron delocalization
Francesca Peccati, Marta Wiśniewska, Xavier Solans-Monfort and Mariona Sodupe
Phys. Chem. Chem. Phys., 2016, 18, 11634 DOI:10.1039/C5CP07274C

Click through to read the full collection online: ‘Electron delocalization and aromaticity: 150 years of the Kekulé benzene structure’, free to access until 17 June 2016

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Quantum Coherence Effects in Biological Processes – PCCP themed issue

PCCP are pleased to anounce that the Quantum Coherence Effects in Biological Processes themed issue is now online. This issue includes contributions from both experimental and computational scientists working at the forefront of biological systems that require “non-trivial” quantum mechanics. The guest editors are Aurélien de la Lande (CNRS), Vicent Moliner (Jaume I University) and Dennis Salahub (University of Calgary).

Read the Editorial and here a selection of some of the high quality articles though you can access the access the full collection online.

Nuclear quantum tunnelling in enzymatic reactions – an enzymologist’s perspective
Linus O. Johannissen, Sam Hay and Nigel S. Scrutton
Phys. Chem. Chem. Phys., 2015,17, 30775-30782
DOI: 10.1039/C5CP00614G


DFT-based Green’s function pathways model for prediction of bridge-mediated electronic coupling
Laura Berstis and Kim K. Baldridge
Phys. Chem. Chem. Phys., 2015,17, 30842-30853
DOI: 10.1039/C5CP01861G


The influence of active site conformations on the hydride transfer step of the thymidylate synthase reaction mechanism
Katarzyna Świderek, Amnon Kohen and Vicent Moliner
Phys. Chem. Chem. Phys., 2015,17, 30793-30804
DOI: 10.1039/C5CP01239B


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Recent advances in the chemical physics of nanoalloys – PCCP themed issue

PCCP is pleased to announce the publication of the Recent advances in the chemical physics of nanoalloys themed issue.

Alloy nanoparticles (also known as nanoalloys) are multicomponent metallic particles in the 1-100 nm diameter range. Nanoalloys present very complex structures and properties, which crucially depend on their size, composition and chemical ordering, and which can therefore be tailored for specific and industrially relevant applications. These applications range from catalysis, magnetism, optics, to nanomedicine.

This themed collection presents a thorough account of the most exciting current research in nanoalloys, with articles from the most active groups, who are defining the state of the art in the field.  The Guest Editors for this themed collection are Riccardo Ferrando (Università Genova, Italy), Roy L. Johnston (University of Birmingham, UK) and Catherine Louis (UPMC-Paris 6, France).

Below are a selection of some of the high quality articles, and the full collection can be found here.

Orbit and spin resolved magnetic properties of size selected [ConRh]+ and [ConAu]+ nanoalloy clusters
Dennis Dieleman, Matthias Tombers, Lars Peters, Jennifer Meyer, Sergey Peredkov, Jeroen Jalink, Matthias Neeb, Wolfgang Eberhardt, Theo Rasing, Gereon Niedner-Schatteburg and Andrei Kirilyuk
Phys. Chem. Chem. Phys., 2015, 17, 28372-28378. DOI: 10.1039/C5CP01923K


Quasi-combinatorial energy landscapes for nanoalloy structure optimisation
D. Schebarchov and D. J. Wales
Phys. Chem. Chem. Phys., 2015, 17, 28331-28338. DOI: 10.1039/C5CP01198A


A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO2 reduction
Steen Lysgaard, Jón S. G. Mýrdal, Heine A. Hansen and Tejs Vegge
Phys. Chem. Chem. Phys., 2015, 17, 28270-28276. DOI: 10.1039/C5CP00298B


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Optical spectroscopy coupled with mass spectrometry methods – PCCP Themed Issue

PCCP is pleased to announce the publication of the Optical spectroscopy coupled with mass spectrometry methods themed issue.  This themed issue reports recent progress in the fast developing field of spectroscopy of ions by means of mass spectrometry coupled with optical spectroscopy, focussing on both the experimental and theoretical aspects of this topic.

The guest editor for this themed issue is Professor Anne Zehnacker (University of Paris-Sud, France).

Below are a selection of articles from the collection which are free to access.  Please visit our publishing platform to view the rest of the themed collection.


Anharmonic simulations of the vibrational spectrum of sulfated compounds: application to the glycosaminoglycan fragment glucosamine 6-sulfate
Loïc Barnes, Baptiste Schindler, Abdul-Rahman Allouche, Daniel Simon, Stéphane Chambert, Jos Oomens and Isabelle Compagnon
Phys. Chem. Chem. Phys., 2015,17, 25705-25713
DOI: 10.1039/C5CP02079D


Microhydrated dihydrogen phosphate clusters probed by gas phase vibrational spectroscopy and first principles calculations
Shou-Tian Sun, Ling Jiang, J.W. Liu, Nadja Heine, Tara I. Yacovitch, Torsten Wende, Knut R. Asmis, Daniel M. Neumark and Zhi-Feng Liu
Phys. Chem. Chem. Phys., 2015,17, 25714-25724
DOI: 10.1039/C5CP02253C


Charge transfer in MOH(H2O)+ (M = Mn, Fe, Co, Ni, Cu, Zn) complexes revealed by vibrational spectroscopy of mass-selected ions
Brett M. Marsh, Jia Zhou and Etienne Garand
Phys. Chem. Chem. Phys., 2015,17, 25786-25792
DOI: 10.1039/C5CP01522G


A pulsed uniform Laval expansion coupled with single photon ionization and mass spectrometric detection for the study of large molecular aggregates
Bernhard Schläppi, Jessica H. Litman, Jorge J. Ferreiro, David Stapfer and Ruth Signorell
Phys. Chem. Chem. Phys., 2015,17, 25761-25771
DOI: 10.1039/C5CP00061K

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Organic Field Effect Transistors – PCCP Themed Issue

PCCP are pleased to announce the publication of the Organic Field Effect Transistors themed issue.  The promise of low cost and flexible transistors has encouraged research groups to explore many avenues and resulted in organic field effect transistors (OFETs) with device efficiencies comparable to amorphous silicon based devices.

This themed issue aims to provide new insights into the underlying physical chemistry of organic field effect transistors (OFETs), providing a better understanding of how and why current devices function.

Such knowledge and understanding will be essential in the quest to further enhance the efficiency of OFETs.

The issue is guest-edited by Zhenan Bao (Stanford University), Antonio Facchetti (Northwestern University), Wenping Hu (Chinese Academy of Sciences), and K. Krishnamoorthy (CSIR-National Chemical Laboratory-Pune).

Below is an example of the high quality work available in the themed collection and if you would like to see more, the full collection can be viewed here.

Organic metal engineering for enhanced field-effect transistor performance
Raphael Pfattner, Concepció Rovira and Marta Mas-Torrent
Phys. Chem. Chem. Phys., 2015,17, 26545-26552
DOI: 10.1039/C4CP03492A


Single-displacement controlled spontaneous electrolysis towards CuTCNQ microribbon electrodes in organic single-crystal transistors
Liangfu He, Zhuoyu Ji, Yonggang Zhen, Jie Liu, Fangxu Yang, Qiang Zhao, Huanli Dong and Wenping Hu
Phys. Chem. Chem. Phys., 2015,17, 26541-26544
DOI: 10.1039/C4CP06064D


Use of heteroaromatic spacers in isoindigo-benzothiadiazole polymers for ambipolar charge transport
Gyoungsik Kim, A-Reum Han, Hae Rang Lee, Joon Hak Oh and Changduk Yang
Phys. Chem. Chem. Phys., 2015,17, 26512-26518
DOI: 10.1039/C4CP01787K

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Developments in Density Functional Theory – upcoming PCCP Themed Issue

Image Credtit: ACMM PCCP is now open for submissions to the themed issue ‘Developments in Density Functional Theory’. This issue aims to highlight state-of-the-art density functional theory (DFT), ranging from mathematical development of the formalism, via software development and development of bonding and reactivity models through applications in physical, (in)organic, and biological/supramolecular chemistry. Contributions that provide insight into the density functional model for the electronic energy itself, as well as those that describe its application to topical problems in chemistry and physics will be welcomed.

This themed issue has been arranged to coincide with the 70th birthday of Professor Dr Evert Jan Baerends who has made an immense contribution to the field of theoretical chemistry in general and DFT in particular. In honour of this event, the Evert Jan Baerends Symposium is to be held at the Amsterdam Center for Multiscale Modeling (ACMM), in the Netherlands on 25th September 2015.  The deadline for submissions to this themed issue is 15th January 2016 and the issue will be published later in the year. If you would like more information on making a submission, please contact the editorial office directly, pccp-rsc@rsc.org.

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Surface-enhanced spectroscopies

Novel types of spectroscopies with promising technological applications have been developed through the combination of molecular spectroscopies based on infrared absorption, Raman scattering, and fluorescence emission with metal nanostructures generating very high locally increased electric fields upon resonant excitation. This PCCP themed collection, ‘Surface-enhanced spectroscopies‘, brings together contributions from various disciplines (physics, chemistry, materials science, engineering, life sciences) and covers the full range of topics from fundamentals to methods and applications.

The Guest Editors for this themed collection are Rudolf Holze (Chemnitz University of Technology, Germany) and Sebastian Schlücker (University of Duisburg-Essen, Germany). Their Editorial can be viewed for free until 30th September 2015, along with this selection of articles:

In situ Raman and surface-enhanced Raman spectroscopy on working electrodes: spectroelectrochemical characterization of water oxidation electrocatalysts, Khurram S. Joya and Xavier Sala, Phys. Chem. Chem. Phys., 2015,17, 21094-21103, DOI: 10.1039/C4CP05053C

Plasmonic properties of regiospecific core–satellite assemblies of gold nanostars and nanospheres, A. Swarnapali D. S. Indrasekara, Roney Thomas and Laura Fabris, Phys. Chem. Chem. Phys., 2015,17, 21133-21142, DOI: 10.1039/C4CP04517C

Bio-sensing with butterfly wings: naturally occurring nano-structures for SERS-based malaria parasite detection, Natalie L. Garrett, Ryo Sekine, Matthew W. A. Dixon, Leann Tilley, Keith R. Bambery and Bayden R. Wood, Phys. Chem. Chem. Phys., 2015,17, 21164-21168, DOI: 10.1039/C4CP04930F

Surface- and tip-enhanced resonant Raman scattering from CdSe nanocrystals, E. Sheremet, A. G. Milekhin, R. D. Rodriguez, T. Weiss, M. Nesterov, E. E. Rodyakina, O. D. Gordan, L. L. Sveshnikova, T. A. Duda, V. A. Gridchin, V. M. Dzhagan, M. Hietschold and D. R. T. Zahn, Phys. Chem. Chem. Phys., 2015,17, 21198-21203, DOI: 10.1039/C4CP05087H (Open Access)

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Chemical compartmentalisation by membranes: from biological mechanism to biomimetic applications

This PCCP themed issue is devoted to research into understanding, mimicking and harnessing the compartmentalisation of biology using in vitro model systems. ‘Chemical compartmentalisation by membranes: from biological mechanism to biomimetic applications‘ explores the methods physical scientists have developed to reconstitute in vitro models of biologically functional interfaces and compartments, whether they may be membranes composed of natural lipids, or biomimetic self-assembled membranes constructed from block copolymers or polyelectrolytes.

The Guest Editors for this themed collection are Barbara Ciani (University of Sheffield, UK) and Paul Beales (University of Leeds, UK) and their Editorial can be views for free until the 31st August 2015, along with this selection of articles:

Credit: Barbara Ciani and Paul Beales

Bioinspired nanoreactors for the biomineralisation of metallic-based nanoparticles for nanomedicine, Jennifer Bain and Sarah S Staniland, Phys. Chem. Chem. Phys.,2015,17, 15508-15521, DOI: 10.1039/C5CP00375J

Protein synthesis in artificial cells: using compartmentalisation for spatial organisation in vesicle bioreactors, Yuval Elani, Robert V. Law and Oscar Ces, Phys. Chem. Chem. Phys.,2015,17, 15534-15537, DOI: 10.1039/C5CP05933F (Open Access)

Mechanical and molecular basis for the symmetrical division of the fission yeast nuclear envelope, Stefania Castagnetti, Bojan Božič and Saša Svetina, Phys. Chem. Chem. Phys.,2015,17, 15629-15636, DOI: 10.1039/C5CP01243K

Native silica nanoparticles are powerful membrane disruptors, Hend I. Alkhammash, Nan Li, Rémy Berthier and  Maurits R. R. de Planque, Phys. Chem. Chem. Phys.,2015,17, 15547-15560, DOI: 10.1039/C5CP05882H

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Theoretical chemistry developments: from electronic structure to simulations

PCCP would like to introduce this week’s themed issue that explores theoretical chemistry, ranging from electronic structure theory to molecular dynamics simulations. ‘Theoretical chemistry developments: from electronic structure to simulations‘ aims to give an overview of developments in the field and give a voice to the younger researchers who are shaping the future through the development of theoretical tools that will dominate the field of quantum chemistry.

The guest editors of the issue are Barbara Kirchner (University of Bonn) and Frank Neese (Max-Planck Institute for Chemical Energy Conversion) and their editorial can be viewed for free untill  30th July 2015, along with this selection of articles:

Simulations of room temperature ionic liquids: from polarizable to coarse-grained force fields, Mathieu Salanne, Phys. Chem. Chem. Phys., 2015,17, 14270-14279, DOI: 10.1039/C4CP05550K

Towards an ab initio description of the optical spectra of light-harvesting antennae: application to the CP29 complex of photosystem II, Sandro Jurinovich, Lucas Viani, Ingrid G. Prandi, Thomas Renger and Benedetta Mennucci, Phys. Chem. Chem. Phys., 2015,17, 14405-14416, DOI: 10.1039/C4CP05647G

How simple is too simple? Computational perspective on importance of second-shell environment for metal-ion selectivity, Ondrej Gutten and Lubomír Rulíšek, Phys. Chem. Chem. Phys., 2015,17, 14393-14404, DOI: 10.1039/C4CP04876H

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Size selected clusters and particles: from physical chemistry and chemical physics to catalysis – PCCP themed issue online now

PCCP is delighted to present its latest themed collection which includes a great selection of articles on Size selected clusters and particles. The issue was guest-edited by Jeroen van Bokhoven (Institute for Chemical and Bioengineering ETH Zurich) and Stefan Vajda (Argonne National Laboratory) and you can read an introduction to this issue in their editorial.

The outside front cover features an article from Anastassia N. Alexandrova et al. entitled Pure and Zn-doped Pt clusters go flat and upright on MgO(100).

There are many other great contributions to this themed issue including:

Optimised photocatalytic hydrogen production using core–shell AuPd promoters with controlled shell thickness
W. Jones, R. Su, P. P. Wells, Y. Shen, N. Dimitratos, M. Bowker, D. Morgan, B. B. Iversen, A. Chutia, F. Besenbacher and G. Hutchings
Phys. Chem. Chem. Phys., 2014,16, 26638-2664

Propene epoxidation with O2 or H2–O2 mixtures over silver catalysts: theoretical insights into the role of the particle size
M. Boronat, A. Pulido, P. Concepción and A. Corma
Phys. Chem. Chem. Phys., 2014,16, 26600-26612

Make sure to take a look at the full contents of this themed collection online now!

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