Archive for the ‘Themed Issue’ Category

Now online – Insights from advanced methods in molecular dynamics Themed Issue

PCCP are pleased to anounce that the Insights from advanced methods in molecular dynamics themed issue is now online.  This issue aims to highlight the new insights and applications that have been enabled by the use of advanced molecular dynamics techniques and potentials. The issue is guest-edited by G. Andres Cisneros (Wayne State University), Haiyan Liu (University of Science & Technology of China), Jean-Philip Piquemal (Sorbonne Université) and Pengyu Ren (University of Texas at Austin).

Read the full collection online. It includes:

Elucidation of the conformational dynamics of multi-body systems by construction of Markov state models
Lizhe Zhu, Fu Kit Sheong, Xiangze Zeng and Xuhui Huang
Phys. Chem. Chem. Phys., 2016,18, 30228-30235
DOI: 10.1039/C6CP02545E

On the calculation of equilibrium thermodynamic properties from molecular dynamics
Peter V. Coveney and Shunzhou Wana
Phys. Chem. Chem. Phys., 2016,18, 30236-30240
DOI:  10.1039/C6CP02349E

Simulations of the water exchange dynamics of lanthanide ions in 1-ethyl-3-methylimidazolium ethyl sulfate ([EMIm][EtSO4]) and water
Yi-Jung Tu, Matthew J. Allen and G. Andrés Cisneros
Phys. Chem. Chem. Phys., 2016,18, 30323-30333
DOI:  10.1039/C6CP04957E

Calculating binding free energies of host–guest systems using the AMOEBA polarizable force field
David R. Bell, Rui Qi, Zhifeng Jing, Jin Yu Xiang, Christopher Mejias, Michael J. Schnieders, Jay W. Ponder and Pengyu Ren
Phys. Chem. Chem. Phys., 2016,18, 30261-30269
DOI:  10.1039/C6CP02509A

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PCCP themed issue “Developments in Density Functional Theory”

Click through to read the Themed Collection online Developments in Density Functional Theory, guest edited by Robert van Leeuwen, Johannes Neugebauer, Lucas Visscher and F. Matthias Bickelhaupt. Read the Editorial for an overview of the collection.


Editorial for PCCP themed issue “Developments in Density Functional Theory”
Robert van Leeuwen, Johannes Neugebauer, Lucas Visscher and F. Matthias Bickelhaupt
Phys. Chem. Chem. Phys., 2016,18, 20864-20867
DOI: 10.1039/C6CP90143C, Editorial

How molecular is the chemisorptive bond?
R. A. van Santen and I. Tranca
Phys. Chem. Chem. Phys., 2016,18, 20868-20894
DOI: 10.1039/C6CP01394E, Perspective

Time-dependent Dyson orbital theory
O. V. Gritsenko and E. J. Baerends
Phys. Chem. Chem. Phys., 2016,18, 20945-20954
DOI: 10.1039/C6CP00888G, Paper

Extension of the interacting quantum atoms (IQA) approach to B3LYP level density functional theory (DFT)
Peter Maxwell, Ángel Martín Pendás and Paul L. A. Popelier
Phys. Chem. Chem. Phys., 2016,18, 20986-21000
DOI: 10.1039/C5CP07021J, Paper

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Prebiotic chemistry themed collection now online

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Prebiotic chemistry and the molecular origins of life is now online and free to access until the end of September 2016.

Guest Edited by Professor Irene A. Chen and Professor Mattanjah S. de Vries, this collection of articles showcases cutting edge research and Perspectives on the physical chemistry involved in the origins of life.

Read the full collection online

It includes:

cover image of prebiotic chemistry themed issueEditorial
From underwear to non-equilibrium thermodynamics: physical chemistry informs the origin of life
Irene A. Chen and Mattanjah S. de Vries
Phys. Chem. Chem. Phys., 2016, 18, 20005-20006 DOI: 10.1039/C6CP90169G

Perspective
A ‘bottom up’, ab initio computational approach to understanding fundamental photophysical processes in nitrogen containing heterocycles, DNA bases and base pairs
Barbara Marchetti, Tolga N. V. Karsili, Michael N. R. Ashfold and Wolfgang Domcke
Phys. Chem. Chem. Phys., 2016, 18, 20007-20027, DOI: 10.1039/C6CP00165C

Communication
Photochemical etiology of promising ancestors of the RNA nucleobases
M. M. Brister, M. Pollum and C. E. Crespo-Hernández
Phys. Chem. Chem. Phys., 2016, 18, 20097-20103, DOI: 10.1039/C6CP00639F

Paper
Possible interstellar formation of glycine through a concerted mechanism: a computational study on the reaction of CH2=NH, CO2 and H2
Zanele P. Nhlabatsi, Priya Bhasi and Sanyasi Sitha
Phys. Chem. Chem. Phys., 2016, 18, 20109-20117, DOI: 10.1039/C5CP07124K

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Themed Collection now online – Neutron Scattering in Catalysis and Energy Materials

Click through to read the Themed Collection online Neutron Scattering in Catalysis and Energy Materials, guest edited by Richard Catlow (University College London), Stewart Parker and Ian Silverwood (ISIS Neutron and Muon Facility, STFC). Read the Editorial for an overview of the collection.

Determination of toluene hydrogenation kinetics with neutron diffraction
Marta Falkowska, Sarayute Chansai, Haresh G. Manyar, Lynn F. Gladden, Daniel T. Bowron, Tristan G. A. Youngs and Christopher Hardacre
Journal Article
Phys. Chem. Chem. Phys., 2016,18, 17237-17243
DOI: 10.1039/C6CP01494A, Paper

An investigation of the effect of carbon support on ruthenium/carbon catalysts for lactic acid and butanone hydrogenation
Daniel R. Jones, Sarwat Iqbal, Simon A. Kondrat, Giacomo M. Lari, Peter J. Miedziak, David J. Morgan, Stewart F. Parker and Graham J. Hutchings
Journal Article
Phys. Chem. Chem. Phys., 2016,18, 17259-17264
DOI: 10.1039/C6CP01311B, Paper

Bulk nanostructure of the prototypical ‘good’ and ‘poor’ solvate ionic liquids [Li(G4)][TFSI] and [Li(G4)][NO3]
Thomas Murphy, Sam K. Callear, Nageshwar Yepuri, Karina Shimizu, Masayoshi Watanabe, José N. Canongia Lopes, Tamim Darwish, Gregory G. Warr and Rob Atkin
Journal Article
Phys. Chem. Chem. Phys., 2016,18, 17224-17236
DOI: 10.1039/C6CP00176A, Paper

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Official themed issue of the Bunsentagung 2016 meeting now online

The Deutsche Bunsen-Gesellschaft für Physikalische Chemie and Physical Chemistry Chemical Physics (PCCP) are delighted to announce that the official themed issue of the international Bunsentagung 2016 meeting is now online.
The issue features high quality and original research on the meeting theme of “Basic Mechanisms in Energy Conversion”. The Guest Editors are Ralf Ludwig, Joachim Wagner, Matthias Beller, Angelika Brückner, Udo Kragl and Oliver Kühn.


Read the full collection online. It includes:

Editorial of the PCCP themed issue on “Basic Mechanisms in Energy Conversion”
Ralf Ludwig, Joachim Wagner, Matthias Beller, Angelika Brückner, Udo Kragl and Oliver Kühn
Phys. Chem. Chem. Phys., 2016, 18, 10680-10681
DOI: 10.1039/C6CP90095J

Ultrafast excited state dynamics of iridium(III) complexes and their changes upon immobilisation onto titanium dioxide layers
Stefanie Tschierlei, Antje Neubauer, Nils Rockstroh, Michael Karnahl, Patrick Schwarzbach, Henrik Junge, Matthias Beller and Stefan Lochbrunner
Phys. Chem. Chem. Phys., 2016, 18, 10682-10687
DOI: 10.1039/C6CP00343E

Charge carrier dynamics of methylammonium lead iodide: from PbI2-rich to low-dimensional broadly emitting perovskites
Johannes R. Klein, Oliver Flender, Mirko Scholz, Kawon Oum and Thomas Lenzer
Phys. Chem. Chem. Phys., 2016, 18, 10800-10808
DOI: 10.1039/C5CP07167D

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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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