News – Page 26 – PCCP Blog

Archive for the ‘News’ Category

PCCP Editor’s choice: Theoretical chemistry

10 May 2012

Physical Chemistry Chemical Physics (PCCP) Advisory Board member Professor Charusita Chakravarty, an expert in the field of theoretical chemistry with a particular interest in modelling liquids, has picked her favourite articles recently published in this area in PCCP.

Publishing work of the highest quality in the broad fields of physical chemistry, chemical physics and biophysical chemistry, PCCP is the ideal place to publish your research.

On behalf of the Editorial Board we invite you to submit your best work to PCCP.

Read Professor Chakravarty’s Editor’s choice selection today:

Multiscale modeling of soft matter: scaling of dynamics
Dominik Fritz, Konstantin Koschke, Vagelis A. Harmandaris, Nico F. A. van der Vegt and Kurt Kremer
DOI: 10.1039/C1CP20247B

Study of the ST2 model of water close to the liquid–liquid critical point
Francesco Sciortino, Ivan Saika-Voivod and Peter H. Poole
DOI: 10.1039/C1CP22316J

Conditional reversible work method for molecular coarse graining applications
Emiliano Brini, Valentina Marcon and Nico F. A. van der Vegt
DOI: 10.1039/C0CP02888F

Influence of water–protein hydrogen bonding on the stability of Trp-cage miniprotein. A comparison between the TIP3P and TIP4P-Ew water models
Dietmar Paschek, Ryan Day and Angel E. García
DOI: 10.1039/C1CP22110H

Water under temperature gradients: polarization effects and microscopic mechanisms of heat transfer
Jordan Muscatello, Frank Römer, Jonás Sala and Fernando Bresme
DOI: 10.1039/C1CP21895F
You may also be interested in these other exciting PCCP articles in Prof. Chakravarty’s research area:

Post-modern valence bond theory for strongly correlated electron spins
David W. Small and Martin Head-Gordon
DOI: 10.1039/C1CP21832H

The dynamics of the H⁺ + D₂ reaction: a comparison of quantum mechanical wavepacket, quasi-classical and statistical-quasi-classical results
P. G. Jambrina, F. J. Aoiz, N. Bulut, Sean C. Smith, G. G. Balint-Kurti and M. Hankel
DOI: 10.1039/B919914D

Initial stages of salt crystal dissolution determined with ab initio molecular dynamics
Li-Min Liu, Alessandro Laio and Angelos Michaelides
DOI: 10.1039/C1CP21077G

Signatures of coherent vibrational energy transfer in IR and Raman line shapes for liquid water
Mino Yang and J. L. Skinner
DOI: 10.1039/B918314K

Ab initio theoretical calculations of the electronic excitation energies of small water clusters
Hiroto Tachikawa, Akihiro Yabushita and Masahiro Kawasaki
DOI: 10.1039/C1CP20649D

QM/MM simulation of liquid water with an adaptive quantum region
Noam Bernstein, Csilla Várnai, Iván Solt, Steven A. Winfield, Mike C. Payne, István Simon, Mónika Fuxreiter and Gábor Csányi
DOI: 10.1039/C1CP22600B

Keep up to date with our latest news: sign up to our e-alert and follow us on twitter.

Comments Off on PCCP Editor’s choice: Theoretical chemistry

PCCP Poster Prize 2012 – TULIP

08 May 2012

We are delighted to announce the winner of the PCCP Poster prize which was awarded to Christine Hahn (Leiden Institute of Chemistry) for her poster entitled ‘Employing a Ni Cylindrical Single Crystal in Studies of D₂ Dissociation on Steps’.

Christine Hahn winner of PCCP TULIP2012 Poster Prize

Christine Hahn winner of the PCCP Poster prize

The runner up was Simona Strazdaite (FOM Institute for Atomic and Molecular Physics) for her poster ‘Water Dynamics Near Hydrophobic Membranes’.

The prize was presented at the TULIP2012: Modern Developments in Spectroscopy summer school which was held from the 10-13th April, 2012 in Noordwijk, The Netherlands.

Submit your lastest research to PCCP today!

Comments Off on PCCP Poster Prize 2012 – TULIP

Interested in biophysics or biophysical chemistry?

04 May 2012

Then take a look at the high-profile series of PCCP themed issues in the fields of biophysics and biophysical chemistry.

The series contains issues on a variety of topics in this exciting multidisciplinary research area and highlights some of the great content PCCP publishes in this area.

Take a look at the great issues today:

Also, look out for our forthcoming themed issue on Theoretical chemical physics of biological systems to be published in July 2012, Guest Edited by Carlo Adamo, Leif Eriksson, Maria Ramos, Nino Russo and Jesus Ugalde.

We encourage you to submit your next high quality paper in biophysics or biophysical chemistry to PCCP – submit to PCCP

Comments Off on Interested in biophysics or biophysical chemistry?

Top 10 most-read PCCP articles in March

03 May 2012

This month sees the following articles in PCCP that are in the top ten most accessed in March:

Interfaces of ionic liquids
Frank Endres
Phys. Chem. Chem. Phys., 2012, 14, 5008-5009
DOI: 10.1039/C2CP90031A

Fermi energy level tuning for high performance dye sensitized solar cells using sp 2 selective nitrogen-doped carbon nanotube channels
Ga In Lee, Narayan Chandra Deb Nath, Subrata Sarker, Weon Ho Shin, A. J. Saleh Ahammad, Jeung Ku Kang and Jae-Joon Lee
Phys. Chem. Chem. Phys., 2012, 14, 5255-5259
DOI: 10.1039/C2CP40279C

Proton transfer and polarity changes in ionic liquid–water mixtures: a perspective on hydrogen bonds from ab initio molecular dynamics at the example of 1-ethyl-3-methylimidazolium acetate–water mixtures—Part 1
Martin Brehm, Henry Weber, Alfonso S. Pensado, Annegret Stark and Barbara Kirchner
Phys. Chem. Chem. Phys., 2012, 14, 5030-5044
DOI: 10.1039/C2CP23983C

Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory
Álvaro Valdés, Jeremie Brillet, Michael Grätzel, Hildur Gudmundsdóttir, Heine A. Hansen, Hannes Jónsson, Peter Klüpfel, Geert-Jan Kroes, Florian Le Formal, Isabela C. Man, Rafael S. Martins, Jens K. Nørskov, Jan Rossmeisl, Kevin Sivula, Aleksandra Vojvodic and Michael Zäch
Phys. Chem. Chem. Phys., 2012, 14, 49-70
DOI: 10.1039/C1CP23212F

Facile preparation of nitrogen-doped graphene as a metal-free catalyst for oxygen reduction reaction
Ziyin Lin, Min-kyu Song, Yong Ding, Yan Liu, Meilin Liu and Ching-ping Wong
Phys. Chem. Chem. Phys., 2012, 14, 3381-3387
DOI: 10.1039/C2CP00032F

Density functional theory for transition metals and transition metal chemistry
Christopher J. Cramer and Donald G. Truhlar
Phys. Chem. Chem. Phys., 2009, 11, 10757-10816
DOI: 10.1039/B907148B

A theoretic insight into the catalytic activity promotion of CeO₂ surfaces by Mn doping
Wanglai Cen, Yue Liu, Zhongbiao Wu, Haiqiang Wang and Xiaole Weng
Phys. Chem. Chem. Phys., 2012, 14, 5769-5777
DOI: 10.1039/C2CP00061J

Graphene-based electrochemical energy conversion and storage: fuel cells, supercapacitors and lithium ion batteries
Junbo Hou, Yuyan Shao, Michael W. Ellis, Robert B. Moore and Baolian Yi
Phys. Chem. Chem. Phys., 2011, 13, 15384-15402
DOI: 10.1039/C1CP21915D

Near infrared thieno[3,4-b]pyrazine sensitizers for efficient quasi-solid-state dye-sensitized solar cells
Xuefeng Lu, Gang Zhou, Hong Wang, Quanyou Feng and Zhong-Sheng Wang
Phys. Chem. Chem. Phys., 2012, 14, 4802-4809
DOI: 10.1039/C2CP40441A

Recent developments in the study of ionic liquid interfaces using X-ray photoelectron spectroscopy and potential future directions
Hans-Peter Steinrück
Phys. Chem. Chem. Phys., 2012, 14, 5010-5029
DOI: 10.1039/C2CP24087D

Why not take a look at the articles today and blog your thoughts and comments below.

Fancy submitting an article to PCCP? Then why not submit to us today!

Comments Off on Top 10 most-read PCCP articles in March

PCCP at Bunsentagung 2012

03 May 2012

PCCP Deputy Editor Jane Hordern will be attending the Bunsentagung 2012 meeting in Leipzig, Germany later this month. If you are also attending, do please visit our stand – we’d love to see you and get your feedback.

PCCP activities with DBG and Bunsentagung:

Hauptthema themed issue: PCCP has just published a great issue on Interfaces of Ionic Liquids to accompany this year’s meeting – free copies will be available at our stand.

PCCP Prizes: For the 6^th consecutive year PCCP is proud to sponsor Poster Prizes and “hot topic” awards at the Bunsentagung, rewarding outstanding research from younger scientists.

Co-Owner of PCCP: PCCP is co-owned by 18 national Societies including the Deutsche Bunsen-Gesellschaft für Physikalische Chemie. Every time a paper by a German author is published in PCCP, the DBG receives a financial royalty from the journal. We are proud of PCCP’s strong and historic links with German research.

Board Members: Germany is very well represented on PCCP’s Boards. We are delighted to announce Frank Neese as Associate Editor, and privileged to have Stefan Grimme, Wolfgang Lubitz, Manfred Martin, Gerard Meijer, Helmuth Möhwald, Joachim Sauer, Ferdi Schüth, Martin Suhm, Jürgen Troe and Hans-Joachim Werner on our Editorial and Advisory Boards.

PCCP has a large and truly international readership, which spans many communities across physical chemistry, chemical physics and biophysical chemistry.

We publish insightful research of the highest quality – we invite you to submit your latest work today.

Comments Off on PCCP at Bunsentagung 2012

Metal-organic framework is redox active

27 Apr 2012

The metal–organic framework (MOF) Cu-BTC has been the subject of extensive study, but now scientists working in the USA and France have found evidence that the material has potentially important redox properties. Previously small quantities of Cu⁺ observed in the MOF had been attributed to impurities but Szanyi et al. have shown that the ratio of Cu⁺ : Cu²⁺ in the framework can be altered by varying the conditions the material is exposed to. This exciting work has been highlighted in phys.org.

Read the full details of this PCCP article today:

Well-studied Cu–BTC still serves surprises: evidence for facile Cu²⁺/Cu⁺ interchange
Janos Szanyi, Marco Daturi, Guillaume Clet, Donald R. Baer and Charles H. F. Peden
DOI: 10.1039/C2CP23708C

Table of contents image

Comments Off on Metal-organic framework is redox active

2012 PCCP – Chemical Society of Japan Prizes

26 Apr 2012

We are delighted to announce the following winners of the 2012 PCCP Prizes for Outstanding Achievement of Young Scientists in Physical Chemistry and Chemical Physics.

Winners of the 2012 PCCP Prizes for Outstanding Achievement of Young Scientists in Physical Chemistry and Chemical Physics

Dr. Shuhei Furukawa (Kyoto University), Dr. Kazuhiko Maeda (The University of Tokyo) and Dr. Satoshi Maeda (Kyoto University) who were all awarded with a commemorative book, a PCCP Prize certificate and a financial award.

The Prizes were presented by Professor Yasuhiro Iwasawa, CSJ President and PCCP Advisory Board member and Dr Niamh O’Connor, PCCP Publisher at the “International Chemists’ Evening” reception held during the 92nd Chemical Society Japan (CSJ) Annual Meeting in March.

Submit your lastest research to PCCP today!

Comments Off on 2012 PCCP – Chemical Society of Japan Prizes

Deadline reminder: Organic electronics themed issue

20 Apr 2012

There is still time to submit an article to the PCCP themed issue on “Organic electronics – new physical chemistry insight”.

Guest Editors: Prof. Wenping Hu (Institute of Chemistry, Chinese Academy of Sciences), Prof. Henning Sirringhaus (Cavendish Laboratory, Cambridge University) and Prof. Yutai Tao (Academia Sinica, Taiwan).

Deadline for Submissions: 14^th May, 2012

Organic electronics has attracted the world’s attention due to the great promise of organic electronic devices for practical applications, from organic light-emitting diodes to organic solar cells and field-effect transistors as well as other new relevant fields. Key challenges in this field include the low mobility of organic semiconductors, low stability of organic devices, the role of interfaces and device physics etc. And a lack of understanding of the structure–property relationships of organic semiconductors still hampers their rational design.

This themed issue will highlight the tremendous progress that has been made in this field and will help foster new ideas for future advances in solving the physical chemistry challenges of organic electronics.

Manuscripts can be submitted in any reasonable format using our online submissions service
Submissions should be high quality manuscripts of original, unpublished research
Communications and full papers can be submitted for consideration, which will be subject to rigorous peer review
Please indicate upon submission that your manuscript is intended for this themed issue

Comments Off on Deadline reminder: Organic electronics themed issue

Ultrafast Chemical Dynamics themed issue now online!

20 Apr 2012

We are delighted to announce the online publication of our PCCP themed issue on Ultrafast Chemical Dynamics.

The issue was Guest Edited by Neil T. Hunt from the University of Strathclyde and Klaas Wynne from the University of Glasgow.

This themed issue on Ultrafast Chemical Dynamics features a broad range of articles including the Editorial:

Ultrafast chemical dynamics
Klaas Wynne and Neil T. Hunt
Phys. Chem. Chem. Phys., 2012, 14, 6154-6155
DOI: 10.1039/C2CP90065C

And the following Communication and ‘HOT’ Papers:

Ultrafast soft-mode driven charge relocation in an ionic crystal
F. Zamponi , J. Stingl , M. Woerner and T. Elsaesser
Phys. Chem. Chem. Phys., 2012, 14, 6156-6159
DOI: 10.1039/C2CP24072F
Ultrafast spectroscopy with sub-10 fs deep-ultraviolet pulses
Takayoshi Kobayashi and Yuichiro Kida
Phys. Chem. Chem. Phys., 2012, 14, 6193-6203
DOI: 10.1039/C2CP23649D
Two-dimensional infrared spectroscopy of neat ice Ih
Fivos Perakis and Peter Hamm
Phys. Chem. Chem. Phys., 2012, 14, 6243-6249
DOI: 10.1039/C2CP23710E

Take a look at the issue today!

Comments Off on Ultrafast Chemical Dynamics themed issue now online!

Preventing pipe clogging during deep water oil drilling

16 Apr 2012

Researchers at the Massachusetts Institute of Technology have studied the growth of hydrate materials on various surfaces. Their research is important as these hydrates can, and do, form on the surface of the pipes which are used in deep water oil drilling causing expensive blockages. The authors suggest that by using “hydrate-phobic” pipe materials such problems could be reduced. Their MIT press release can be found here.

Read the full details of this exciting research today:

Hydrate-phobic surfaces: fundamental studies in clathrate hydrate adhesion reduction
J. David Smith , Adam J. Meuler , Harrison L. Bralower , Rama Venkatesan , Sivakumar Subramanian , Robert E. Cohen , Gareth H. McKinley and Kripa K. Varanasi
DOI: 10.1039/C2CP40581D

table of contents image

Comments Off on Preventing pipe clogging during deep water oil drilling

PCCP Blog