PCCP Blog

This week’s HOT articles

09 Oct 2013

Take a look at this week’s selection…

Translational dynamics of photoexcited atoms in 4He nanodroplets: the case of silver
David Mateo, Alberto Hernando, Manuel Barranco, Evgeniy Loginov, Marcel Drabbels and Martí Pi

Molecular electrostatics for probing lone pair–π interactions
Neetha Mohan, Cherumuttathu H. Suresh, Anmol Kumar and Shridhar R. Gadre

State-to-state resolved differential cross sections for rotationally inelastic scattering of ND3 with He
Ondřej Tkáč, Ashim Kumar Saha, Jolijn Onvlee, Chung-Hsin Yang, Gautam Sarma, Chandan Kumar Bishwakarma, Sebastiaan Y. T. van de Meerakker, Ad van der Avoird, David H. Parker and Andrew J. Orr-Ewing

Research frontiers in the chemistry of Criegee intermediates and tropospheric ozonolysis
Craig A. Taatjes, Dudley E. Shallcross and Carl J. Percival

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Nobel Prize in Chemistry 2013: Multiscale modelling

09 Oct 2013

By Heather Montgomery, Deputy Editor.

Congratulations to Professors Martin Karplus, Michael Levitt and Arieh Warshel who were jointly awarded the Nobel Prize in Chemistry 2013 “for the development of multiscale models for complex chemical systems”.

The ability of scientists to model ever more complex systems in a shorter time-frame has been an important development over recent years, enabled by advances in computing power coupled with exciting new approaches such as that established by Karplus, Levitt and Warshel.

Professor Warshel’s PCCP Perspective article, with Shina Caroline Lynn Kamerlin, on “Multiscale modeling of biological functions” gives an overview of developments in the application of this technique to complex biological systems as well as potential future directions for research in this area:

Multiscale modeling of biological functions
Shina Caroline Lynn Kamerlin and Arieh Warshel
DOI: 10.1039/C0CP02823A

Check out the full PCCP themed issue on Multiscale modelling today to find out more about this Nobel Prize winning field!

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Web-collection on porous materials with FEZA 2014

03 Oct 2013

By Heather Montgomery, Deputy Editor.

We are delighted to announce a cross journal web collection on porous materials in conjunction with the FEZA 2014 conference which will cover all aspects of science and technology associated with ordered porous materials – zeolites, zeotypes, mesostructured materials and porous coordination polymers.

Nine Royal Society of Chemistry publications are encouraging submissions for the collection:

– Catalysis Science & Technology
– Dalton Transactions
– Green Chemistry
– Journal of Materials Chemistry A
– Journal of Materials Chemistry B
– Journal of Materials Chemistry C
– Nanoscale
– Physical Chemistry Chemical Physics (PCCP)
– RSC Advances

The overall theme of the conference is “Porous Systems: From Novel Materials to Sustainable Solutions” and it will cover a wide range of topics from the synthesis of porous solids, advanced characterization, modeling, gas adsorption and separation, catalytic applications and natural occurring zeolites to the sustainable technological uses of porous systems and their applications in biology and medicine.

Submissions are welcome to the relevant journal across the themes of the conference. We encourage you to submit to this collection highlighting the challenges and opportunities in the fast moving field of porous materials.

Articles can be submitted from now until the 9^th June 2014 and the collection will receive promotion at the conference in September. Please indicate in your covering letter that your submission is for consideration for the FEZA 2014 collection. Please note that all submissions will be subject to the normal peer review process.

If you have any queries or for more information, please contact the relevant Editorial Office: catalysis-rsc@rsc.org, dalton-rsc@rsc.org, materialsa-rsc@rsc.org, materialsb-rsc@rsc.org, materialsc-rsc@rsc.org, nanoscale-rsc@rsc.org, pccp-rsc@rsc.org or advances-rsc@rsc.org.

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This week’s HOT articles

30 Sep 2013

By Hannah Porter, Publishing Assistant.

Take a look at this week’s selection…

Cost-effective CO2 capture based on in silico screening of zeolites and process optimization
M. M. Faruque Hasan, Eric L. First and Christodoulos A. Floudas

New insights into the dynamics and morphology of P3HT:PCBM active layers in bulk heterojunctions
Jan-Michael Y. Carrillo, Rajeev Kumar, Monojoy Goswami, Bobby G. Sumpter and W. Michael Brown

Effective management of passive layers using composite cathodes in solid state magnesium batteries
Mosarrat Perween, Rajeev Gupta, Babulal Rebary, Vaibhav Kulshrestha and Divesh N. Srivastava

The relative roles of electrostatics and dispersion in the stabilization of halogen bonds
Kevin E. Riley and Pavel Hobza

Toward the creation of stable, functionalized metal clusters
Yuichi Negishi, Wataru Kurashige, Yoshiki Niihori and Katsuyuki Nobusada

Effective shell layer thickness of platinum for oxygen reduction reaction alloy catalysts
Naoto Todoroki, Yu Asakimori and Toshimasa Wadayama

Effect of interactions with the chaperonin cavity on protein folding and misfolding
Anshul Sirur, Michael Knott and Robert B. Best

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PCCP–UCL symposium

25 Sep 2013

By Heather Montgomery, Deputy Editor.

We invite you to join us for a joint PCCP–UCL symposium on Tuesday 15^th October 2013.

Following a welcome by Professor Helen Fielding and brief introduction of PCCP by Editor Philip Earis, the following international speakers, including members of the journal’s Editorial Board, will talk about some of their exciting research:

14:10
Katsuhiko Ariga, NIMS, Japan
Manual nanotechnology: a new page in the nanotechnology manual

14:40
Cyrus Hirjibehedin, London Centre for Nanotechnology
Tunable single molecule magnetoresistance driven by magnetically sensitive negative differential resistance

15:10
Gaoquan Shi, Tsinghua University, China
Graphene based electrochemical devices

15:50
Daniela Goldfarb, Weizmann Institute of Science, Israel
Gd³⁺ spin labeling for structural interrogation of biomolecules

16:20
David Rueda, Imperial College London
Watching AID scan ssDNA and transcribed dsDNA with single molecule resolution

Location: Chemistry Lecture Theatre, Department of Chemistry, UCL, 20 Gordon Street, London WC1H 0AJ.

No registration necessary.

**** The lectures will be followed with a wine reception ****

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Professor Alan Carrington

17 Sep 2013

By Rowan Frame, Commissioning Editor.

Professor Alan Carrington CBE CChem FRSC FRS
(6 January 1934 – 31 August 2013)

We are saddened by the news that Professor Alan Carrington passed away on 31^st August after a long illness.

Alan Carrington served as President of the Faraday Division of the Royal Society of Chemistry from 1997-1998 and played a very supportive role in bringing together the Royal Society of Chemistry and other European societies to create the journal Physical Chemistry Chemical Physics.

He was one of the foremost spectroscopists in the UK, if not the world. Educated at the University of Southampton, B.Sc, 1955, Ph.D under the supervision of Martyn Symons working on esr spectroscopy, 1959. His successes included many prizes of the Royal Society of Chemistry [or its forebears], the Harrison Memorial Prize 1962; the Meldola Medal 1963; the Marlow Medal [of the then Faraday Society] 1966, the Corday Morgan Medal 1967, the Tilden Lectureship and Prize, 1972, The Faraday Medal 1985, and the Longstaff Medal 2005.

You can read an Obituary of Alan Carrington written by David Philips here.

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This week’s HOT articles

16 Sep 2013

By Rowan Frame, Commissioning Editor.

These articles are HOT as recommended by the referees

Take a look at this week’s selection…

Hyperpolarized 1H long lived states originating from parahydrogen accessed by rf irradiation
M. B. Franzoni, D. Graafen, L. Buljubasich, L. M. Schreiber, H. W. Spiess and K. Münnemann
DOI: 10.1039/C3CP52029C

Blood electrolytes exhibit a strong influence on the mobility of artificial catalytic microengines
Hong Wang, Guanjia Zhao and Martin Pumera
DOI: 10.1039/C3CP52726C

An improved AMBER force field for α,α-dialkylated peptides: intrinsic and solvent-induced conformational preferences of model systems
Sonja Grubišić, Giuseppe Brancato and Vincenzo Barone
DOI: 10.1039/C3CP52721B

Time resolved dynamics of phonons and rotons in solid parahydrogen
Falk Königsmann, Nikolaus Schwentner and David T. Anderson
DOI: 10.1039/C3CP52055B

Theoretical analysis and quantification of the absorption spectra of uranyl complexes with structurally-related tridentate ligands
Guokui Liu, Linfeng Rao and Guoxin Tian
DOI: 10.1039/C3CP52900B

Non-purged voltammetry explored with AGNES
D. Aguilar, J. Galceran, E. Companys, J. Puy, C. Parat, L. Authier and M. Potin-Gautier
DOI: 10.1039/C3CP52836G

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This week’s HOT articles

10 Sep 2013

By Hannah Porter, Publishing Assistant.

These articles are HOT as recommended by the referees.

Take a look at this week’s selection by clicking on the links below…

First-principles identifications of superstructures of germanene on Ag(111) surface and h-BN substrate
Linyang Li and Mingwen Zhao
DOI: 10.1039/C3CP52619D, Paper

Light-induced reactivation of O2-tolerant membrane-bound [Ni–Fe] hydrogenase from the hyperthermophilic bacterium Aquifex aeolicus under turnover conditions
Alexandre Ciaccafava, Cyrille Hamon, Pascale Infossi, Valérie Marchi, Marie-Thérèse Giudici-Orticoni and Elisabeth Lojou
DOI: 10.1039/C3CP52596A, Communication

Rectification properties of conically shaped nanopores: consequences of miniaturization
J.-F. Pietschmann, M.-T. Wolfram, M. Burger, C. Trautmann, G. Nguyen, M. Pevarnik, V. Bayer and Z. Siwy
DOI: 10.1039/C3CP53105H, Paper

Encapsulation of actives for sustained release
Markus Andersson Trojer, Lars Nordstierna, Matias Nordin, Magnus Nydén and Krister Holmberg
DOI: 10.1039/C3CP52686K, Perspective

The Kohn–Sham gap, the fundamental gap and the optical gap: the physical meaning of occupied and virtual Kohn–Sham orbital energies
E. J. Baerends, O. V. Gritsenko and R. van Meer
DOI: 10.1039/C3CP52547C, Perspective

Fast sensors for time-of-flight imaging applications
Claire Vallance, Mark Brouard, Alexandra Lauer, Craig S. Slater, Edward Halford, Benjamin Winter, Simon J. King, Jason W. L. Lee, Daniel E. Pooley, Iain Sedgwick, Renato Turchetta, Andrei Nomerotski, Jaya John John and Laura Hill
DOI: 10.1039/C3CP53183J, Perspective

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PCCP sponsored Young Investigator Winners at the Gordon Conference on Dynamics at Surfaces

28 Aug 2013

By Rowan Frame, Commissioning Editor.

The Gordon Research Conference on Dynamics at Surfaces was held at Salve Regina University on the 11-16th August 2013.

The meeting was a great success with over 100 attendees. A huge proportion of these – 60 – participated in the Young Investigator Competition. PCCP sponsored the three winners of the competition to attend the meeting and they gave their excellent oral presentations on the final night.

The winners were:

Joerg Meyer (2nd from left), TU MUENCHEN, Non Adiabatic Vibrational Damping of O2 on Ag(100): Implications for Light Enhanced Catalysis.
Jennifer Faust (center), UNIVERSITY OF WISCONSIN-MADISON, Surfactant Promoted Reactions at Gas Liquid Interfaces: Startling Implications for Tropospheric Aerosol Chemistry
Morten Hundt (2nd from right), ECOLE POLYTECHNIQUE FÉDÉRALE DE LAUSANNE, Vibrationally Promoted Chemisorption of Water on Ni(111)

Congratulations winners!

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This week’s HOT articles

28 Aug 2013

By Rowan Frame, Commissioning Editor.

These articles are HOT as recommended by the referees.

Take a look at this week’s selection by clicking on the links below…

On the stability of cationic complexes of neon with helium – solving an experimental discrepancy
Peter Bartl, Stephan Denifl, Paul Scheier and Olof Echt
DOI: 10.1039/C3CP52550C, Paper

Chemically activated formation of organic acids in reactions of the Criegee intermediate with aldehydes and ketones
Amrit Jalan, Joshua W. Allen and William H. Green
DOI: 10.1039/C3CP52598H, Paper

Chemically activated formation of organic acids in reactions of the Criegee intermediate with aldehydes and ketones

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This week’s HOT articles

Nobel Prize in Chemistry 2013: Multiscale modelling

Web-collection on porous materials with FEZA 2014

This week’s HOT articles

PCCP–UCL symposium

Professor Alan Carrington

This week’s HOT articles

This week’s HOT articles

PCCP sponsored Young Investigator Winners at the Gordon Conference on Dynamics at Surfaces

This week’s HOT articles

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