PCCP Blog

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

17 Nov 2016

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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XLIV Congress of the Division of Physical Chemistry of the Italian Chemical Society

21 Oct 2016

By Rosalind Searle.

PCCP was pleased to support the XLIV Congress of the Division of Physical Chemistry of the Italian Chemical Society which took place in Naples from the 20th – 23rd September 2016.

The following were winners of the PCCP sponsored Poster Prizes.

Winner name	Institution	Poster title
Massimo Bernareggi	University of Milan	Temperature effects on the photocatalytic hydrogen production with Cu-Pt containing TiO₂ materials
Ilaria Fortunati	University of Padua	Determination of FRET efficiency through fluorescence lifetime analysis using Cameleon sensors in HeLa cells
Livia Giotta	University of Salento	A mediatorless photoelectrochemical cell based on LIFT-immobilized Reaction Centers for the amperometric detection of herbicides
Rosario Oliva	University of Naples Federico II	The effect of DMSO on the thermotropic properties of cholesterol-containing DPPC liposomes

For more information please visit the conference website.

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19th Annual Meeting of the Japanese Association of Theoretical Chemists

07 Oct 2016

By Rosalind Searle.

PCCP were pleased to support the 19^th Annual Meeting of the Japanese Association of Theoretical Chemists took place on 23rd – 25th May 2016 at Waseda University, Japan.

Official award name

Best Presentation Award Supported by PCCP

Award Winner

Kento Kasahara

Poster title

A theory of diffusion controlled reactions in polyatomic molecule system

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PCCP themed issue “Developments in Density Functional Theory”

23 Sep 2016

By Rosalind Searle.

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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Top 10 Reviewers for PCCP

22 Sep 2016

By Matthew Cude, Development Editor.

In celebration of Peer Review Week, with the theme of Recognition for Review – we would like to highlight the top 10 reviewers for PCCP in 2016. They have been selected by the editor for their significant contribution to the journal.

Top 10 reviewers for PCCP
Dr Jose Plata, Duke University
Dr Martijn Zwijnenburg, University College London
Professor Katsuhiko Ariga, National Institute for Materials Science
Dr Wenwei Zheng , National Institute of Diabetes and Digestive and Kidney Diseases, National Institutes of Health
Professor Martin Korth, Ulm University
Dr Antonio Cammarata, Czech Technical University in Prague
Dr Leonardo Bernasconi, STFC Rutherford Appleton Laboratory
Professor Jianing Li, University of Vermont
Professor Martin Suhm, Georg August Universitaet Goettingen
Professor Dennis Salahub, University of Calgary

We would like to say a massive thank you to these reviewers as well as the PCCP board and all of the community for their continued support of the journal, as authors, reviewers and readers.

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Introducing Associate Editor Professor Kiyotaka Asakura

19 Sep 2016

By Matthew Cude, Development Editor.

We are delighted to welcome Professor Kiyotaka Asakura as our newest Associate Editor for PCCP.

Professor Kiyotaka Asakura completed his undergraduate degree in chemistry at the University of Tokyo, Japan in 1981, and went on to complete his PhD at the same university in 1987. He subsequently moved to Germany as an Alexander von Humboldt fellow, Fritz-Haber-Instite, Berlin, then Assistant Professor, Lecturer and on to Associate Professor at the University of Tokyo, Japan. He is now Professor at the Institute for Catalysis (ICAT), Hokkaido University, Japan.

Professor Kiyotaka Asakura has expertise in X-ray spectroscopy, surface science, catalyst characterization, catalysis and microscopy and his Editorial Office can be selected on submission to PCCP.

Welcome Professor Kiyotaka Asakura.

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Prebiotic chemistry themed collection now online

18 Aug 2016

By Matthew Cude, Development Editor.

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:

Editorial
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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7th UK-Japan Symposium

20 Jul 2016

By Rosalind Searle.

We held the 7^th UK-Japan Symposium at Burlington House, bringing together 115 scientists from over 40 institutions to discuss fundamental research advances in carbon nanomaterials. These materials have many exciting potential uses, from more efficient energy storage to better drug delivery, but we can only develop these applications if we understand their chemical properties.

Professor Alexei Kornyshev from Imperial College London said: “Most of the talks were very interesting, and I established a number of new contacts, and perhaps new collaborations will come out of it. The more I deal with Royal Society of Chemistry the more I see what an amazing organization it is. There is no equivalent.”

As well as more established experts, delegates heard from some rising stars, and over forty early career researchers presented their work during an extended poster session.

Robert Parker, our Chief Executive, said: “I was particularly pleased to see so many early career researchers talking part. Looking at the great work of our poster presenters, I feel very confident about the future of carbon nanomaterials research.”

We held the event in partnership with the Chemical Society of Japan (CSJ). For the first time, we also received support from the Japan Society for the Promotion of Science, allowing us to attract an even wider audience of researchers.

It was followed a reception hosted by the Embassy of Japan to celebrate our close and long-standing partnership with the CSJ, and the even longer history of chemical collaboration between our two countries.

“I very much enjoyed the symposium and would say it was very useful and was more than I expected; the talks were very interesting and inspiring, particularly listening to people who are expert in their areas talking passionately about their work. During the poster session I had the opportunity to interact with people doing related work and I must say the comments I got were very helpful.”
Aminu Rabiu, University of Manchester, Winner of one of the PCCP Poster Prizes

“It is our hope that the symposium will provide a springboard for tomorrow’s activities in this field and contribute to strengthen our friendship. We look forward to continuing our close partnership between CSJ and RSC reflecting our deep and long history.”, said Professor Maruyama on behalf of the Chemical Society of Japan.

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

07 Jul 2016

By Rosalind Searle.

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

06 Jul 2016

By Rosalind Searle.

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

XLIV Congress of the Division of Physical Chemistry of the Italian Chemical Society

19th Annual Meeting of the Japanese Association of Theoretical Chemists

PCCP themed issue “Developments in Density Functional Theory”

Top 10 Reviewers for PCCP

Introducing Associate Editor Professor Kiyotaka Asakura

Prebiotic chemistry themed collection now online

7th UK-Japan Symposium

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

Official themed issue of the Bunsentagung 2016 meeting now online

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