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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Recent HOT articles in PCCP

Check out the following HOT articles, these have all been made free to access for a limited time:

Graphical Abstract
Structure and energetics of the anisole–Arn (n = 1, 2, 3) complexes: high-resolution resonant two-photon and threshold ionization experiments, and quantum chemical calculations

Federico Mazzoni, Maurizio Becucci, Jan Řezáč, Dana Nachtigallová, François Michels, Pavel Hobza and Klaus Müller-Dethlefs
Phys. Chem. Chem. Phys., 2015, 17, 12530-12537
DOI: 10.1039/C5CP01166C

Oxygen diffusion in single crystal barium titanate
Markus Kessel, Roger A. De Souza and Manfred Martin
Phys. Chem. Chem. Phys., 2015, 17, 12587-12597
DOI: 10.1039/C5CP01187F

Vibrational control of electron transfer reactions: A feasibility study for the fast coherent transfer regime
P. Antoniou, Z. Ma, P. Zhang, D. N. Beratan and S. S. Skourtis
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP00610D

Three-dimensional sp2-hybridized carbons consisting of orthogonal nanoribbons of graphene and net C
Meng Hu, Xu Dong, Bingchao Yang, Bo Xu, Dongli Yu and Julong He
Phys. Chem. Chem. Phys., 2015, 17, 13028-13033
DOI: 10.1039/C5CP01621E
Graphical Abstract
Two-dimensional electronic-vibrational spectra: modeling correlated electronic and nuclear motion
F. Terenziani and A. Painelli
Phys. Chem. Chem. Phys., 2015, 17, 13074-13081
DOI: 10.1039/C5CP01485A

Self-assembly and coverage dependent thermally induced conformational changes of Ni(II)-meso-tetrakis (4-tert-butylphenyl) benzoporphyrin on Cu(111)
Liang Zhang, Michael Lepper, Michael Stark, Dominik Lungerich, Norbert Jux, Wolfgang Hieringer, Hans-Peter Steinrück and Hubertus Marbach
Phys. Chem. Chem. Phys., 2015, 17, 13066-13073
DOI: 10.1039/C5CP01490E

Gas-phase chemistry of technetium carbonyl complexes
Yang Wang, Zhi Qin, Fang-Li Fan, Hiromitsu Haba, Yukiko Komori, Shi-Wei Cao, Xiao-Lei Wu and Cun-Min Tan
Phys. Chem. Chem. Phys., 2015, 17, 13228-13234
DOI: 10.1039/C5CP00979K

Generating hydrated electrons through photoredox catalysis with 9-anthrolate
Christoph Kerzig and Martin Goez
Phys. Chem. Chem. Phys., 2015, 17, 13829-13836
DOI
: 10.1039/C5CP01711D

Hybrid nanostructures for SERS: materials development and chemical detection
Sara Fateixa, Helena I. S. Nogueira and Tito Trindade
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP01032B

Is seven the minimum number of water molecules per ion pair for assured biological activity in ionic liquid–water mixtures?
Hiroyuki Ohno, Kyoko Fujita and Yuki Kohno
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP00768B

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Awards for Achievements in Physical Chemistry

PCCP is pleased to announce that the winners of the 2014 awards for achievements in physical chemistry, received their prizes on 5th May 2015 at the University of Birmingham. Professor Helen Fielding of UCL presented these awards on behalf of the Faraday Division.The winners of the 2015 awards have now also been announced.

The 2014 winners:

Harrison-Meldola Memorial Prizes 2014 Winner – David Glowacki, University of Bristol/Stanford University

Bourke Award 2014 Winner – Professor Ann McDermott, Columbia University

Chemical Dynamics Award 2014 Winner – Professor Andrew Orr-Ewing, University of Bristol

Liversidge Award 2014 Winner – Professor Michael Ashfold, University of Bristol

Left: Andrew Orr-Ewing, Helen Fielding, David Golwacki and Michael Ashfold

Right: Ann McDermott and Helen Fielding

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PCCP Tulip2015 Awards

We are delighted to announce the winners of the PCCP Tulip2015 awards that were given at the Tulip2015 Summer School on Modern Developments in Spectroscopy in Noordwijk in the Netherlands. This year, there were two winners of the prize, best presentation went to Sana Habka of CEA Saclay, France for her poster on “Gas Phase Spectroscopy of Zwitterionic Complexes” and best layout went to Ana Krin of Max-Planck-Institut für Struktur und Dynamik der Materie, Hamburg, Germany  for her poster on “Enantiomer Identification in Mixtures Using Broadband Microwave Spectroscopy”. The winners each received a certificate and a cash prize.

Pictured (left): Prof. Wybren Jan Buma (co-chair of the Tulip Summer School), Prof. Jennifer Herek (co-chair of the Tulip VI Summer School), Sana Habka (PCCP Poster prize winner for best presentation) and Prof. Paul Corkum (lecturer at Tulip2015 and presenting the award on behalf of the committee of all 6 Tulip lecturers).

Pictured (right): Prof. Wybren Jan Buma, Prof. Jennifer Herek, Prof. Paul Corkum, and Ana Krin (PCCP Poster prize winner for best poster layout/text).

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Recent HOT PCCP Articles

Check out the following HOT articles, these have all been made free to access for a limited time:

Hidden photoinduced reactivity of the blue fluorescent protein mKalama1
Russell B. Vegh, Dmitry A. Bloch, Andreas S. Bommarius, Michael Verkhovsky, Sergei Pletnev, Hideo Iwaï, Anastasia V. Bochenkova and Kyril M. Solntsev
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP00887E, Paper

Rayleigh light scattering properties of atmospheric molecular clusters consisting of sulfuric acid and bases
Jonas Elm, Patrick Norman and Kurt V. Mikkelsen
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP01012H, Paper

Comparison of the plasmonic performances between lithographically fabricated and chemically grown gold nanorods

Lei Shao, Yuting Tao, Qifeng Ruan, Jianfang Wang and Hai-Qing Lin   Physicochemical design and analysis of self-propelled objects that are characteristically sensitive to environments
Phys. Chem. Chem. Phys., 2015,17, 10861-10870
DOI: 10.1039/C5CP00715A, Paper

Order and disorder around Cr3+ in chromium doped persistent luminescent AB2O4 spinels
Neelima Basavaraju, Kaustubh R. Priolkar, Didier Gourier, Aurélie Bessière and Bruno Viana
Phys. Chem. Chem. Phys., 2015,17, 10993-10999
DOI: 10.1039/C5CP01097G, Paper

Physicochemical design and analysis of self-propelled objects that are characteristically sensitive to environments

Satoshi Nakata, Masaharu Nagayama, Hiroyuki Kitahata, Nobuhiko J. Suematsu and Takeshi Hasegawa
Phys. Chem. Chem. Phys., 2015,17, 10326-10338
DOI: 10.1039/C5CP00541H, Perspective

Strong field laser control of photochemistry

Ignacio R. Solá, Jesús González-Vázquez, Rebeca de Nalda and Luis Bañares
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP00627A, Perspective

Nuclear quantum tunnelling in enzymatic reactions – an enzymologist’s perspective  Strong field laser control of photochemistry
Linus O. Johannissen, Sam Hay and Nigel S. Scrutton
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP00614G, Perspective

Internal heavy atom effects in phenothiazinium dyes: enhancement of intersystem crossing via vibronic spin–orbit coupling
Angela Rodriguez-Serrano, Vidisha Rai-Constapel, Martha C. Daza, Markus Doerr and Christel M. Marian
Phys. Chem. Chem. Phys., 2015, Advance Article
DOI: 10.1039/C5CP00194C, Paper

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2015 PCCP – Chemical Society of Japan Prizes

We are delighted to announce the winners of the 2015 PCCP Prizes for Outstanding Achievement of Young Scientists in Physical Chemistry and Chemical Physics. These were awarded by Dr Robert Parker (CEO of the Royal Society of Chemistry) and Dr Anna Simpson (PCCP Editor) at a prize ceremony held at the 95th Annual Meeting of the Chemical Society of Japan at Nihon University, College of Science and Technology on 27th March. The winners each received a commemorative book, a PCCP Prize certificate and a financial award.

The prizewinners:

Dr. Manabu Kanno of Tohoku University for his work on ”Laser Control of Attosecond Electron Dynamics Nonadiabatically Coupled with Femtosecond Molecular Vibrations

Dr. Michio Yamada of Tokyo Gakugei University for his work on”Unveiling the Unique Structures and Chemical Reactivities of Endohedral Metallofullerenes

Dr. Taniyuki Furuyama of Tohoku University) for his work on ”Development of azaporphyrin complexes with main-group elements

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Why does a lobster change colour when you cook it?

When you cook a lobster you will see a striking colour transformation from dark blue to orange-pink and until now, the cause for this has been subject to debate.  Although the presence of astaxanthin, a carotenoid, is known to be responsible for the change, a recent PCCP article has shed light on exactly how.

In an international collaboration, Dr. John Halliwell at the University of Manchester and his group, have found that astaxanthin is present as a negatively charged enolate ion in the uncooked blue lobster. On heating, the enolate bonds break down and release orange-pink astaxanthin causing the colour change. This discovery has been made as a result of the combined interdisciplinary expertise in physical organic, biological and theoretical chemistry as well as spectroscopy.

Interested to know more?

Read the full article in Chemistry World by William Bergius.

Or, take a look at the original Open Access research article:

On the origin and variation of colours in lobster carapace, Shamima Begum, Michele Cianci, Bo Durbeej, Olle Falklöf, Alfons Hädener, John R. Helliwell, Madeleine Helliwell, Andrew C. Regan and   C. Ian F. Watt, Phys. Chem. Chem. Phys., 2015, DOI: 10.1039/C4CP06124A



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The 8th Annual Nanoscience Technology Symposium

PCCP is delighted to announce that the journal is sponsoring the 8th Annual Nanoscience Technology Symposium, NanoFlorida2015, to be held on 12th-15th May, at Florida State University, USA.

Topics to be covered include:

  • Synthesis and characterization of novel materials
  • Optical and electronic properties
  • Integration into photovoltaic and light emitting devices
  • Functionalization strategies
  • Sensor design
  • Imaging of cells and tissues
  • Drug delivery vehicles

Visit the website for further information and to submit an abstract, the abstract submission deadline is 31st March.

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New Associate Editor for PCCP

Professor Martin Pumera has become PCCP’s newest Associate Editor.

Martin Pumera is an Assoc. Prof. at Nanyang Technological University, Singapore. He received his PhD at Charles University, Czech Republic, in 2001. After two postdoctoral stays (in the USA, Spain), he joined the National Institute for Materials Science, Japan, in 2006 for a tenure-track arrangement and stayed there until Spring 2008 when he accepted a tenured position at NIMS.

In 2009, Prof. Pumera received a ERC-StG award and in 2010 joined NTU. Prof. Pumera has broad interests in nanomaterials, microsystems and electrochemistry, in the specific areas of 1D and 2D materials, micro/nanomotors, lab on a chip, sensing and energy storage devices. He published over 300 peer-reviewed articles.

On behalf of Professor Pumera and the rest of our Editorial Board, we would like to invite you to submit your best work to PCCP.

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Austrian Physical Society becomes co-owner of PCCP

PCCP is delighted to announce that the Österreichische Physikalische Gesellschaft (OePG) has recently become the nineteenth society to co-own PCCP. Physical Chemistry Chemical Physics (PCCP) is proud to be a Society journal and is published by the Royal Society of Chemistry on a not-for-profit basis for the benefit of the whole scientific community.

Wolfgang E. Ernst, President of the OePG, says ‘The Österreichische Physikalische Gesellschaft is very happy to be on board with PCCP as a new co-owner. Many groups in the physics institutes of Graz, Innsbruck, Linz, and Vienna participate in research projects, the results of which perfectly fit the mission of PCCP. I am confident that 2015 will be an excellent year for the partnership between PCCP and the Österreichische Physikalische Gesellschaft.’

Javier Aoiz, Chair of PCCP‘s Ownership Board and representative of the Spanish Royal Society of Chemistry, says ‘On behalf of the full Ownership Board, it is a pleasure to welcome the Österreichische Physikalische Gesellschaft as a new co-owner of PCCP.  The Austrian Physical Society has become the twentieth Society from 19 different European and non-European countries participating in, what was since its very inception, an exciting project.

PCCP was launched in 1999, and since then the number of papers published each year has grown by three and a half times; in 2014, the journal published almost 4,000 papers. It is now a well-established journal and a sure reference in the interdisciplinary field of Physical Chemistry-Chemical Physics covering a broad scope of cutting-edge scientific subjects.

We are sure the journal will benefit from the participation of the OePG and that the contribution from Austrian scientists will soar in the near future.’

To celebrate this new partnership, PCCP has created a collection of top cited articles from authors based in Austria to showcase some of the great Austrian research published recently in the journal. These articles are free to read until 28th February 2015.

PERSPECTIVES:
Understanding photosynthetic light-harvesting: a bottom up theoretical approach
Thomas Renger and Frank Müh
DOI: 10.1039/c3cp43439g, Perspective

ORIGINAL RESEARCH:
Matter–wave interference of particles selected from a molecular library with masses exceeding 10000 amu
Sandra Eibenberger, Stefan Gerlich, Markus Arndt, Marcel Mayor and Jens Tüxen
DOI: 10.1039/C3CP51500A, Paper

A step towards the a priori design of ionic liquids
Heiko Niedermeyer, Claire Ashworth, Agnieszka Brandt, Tom Welton and Patricia A. Hunt
DOI: 10.1039/C3CP50521A, Paper

Internal state thermometry of cold trapped molecular anions
Rico Otto, Alexander von Zastrow, Thorsten Best and Roland Wester
DOI: 10.1039/C2CP43186F, Paper

Polarisabilities of alkylimidazolium ionic liquids
Katharina Bica, Maggel Deetlefs, Christian Schröder and Kenneth R. Seddon
DOI: 10.1039/C3CP43867H, Paper

N-site de-methylation in pyrimidine bases as studied by low energy electrons and ab initiocalculations
D. Almeida, D. Kinzel, F. Ferreira da Silva, B. Puschnigg, D. Gschliesser, P. Scheier, S. Denifl, G. García, L. González and P. Limão-Vieira
DOI: 10.1039/C3CP50548K, Paper

The relevance of interfaces for oxide ion transport in yttria stabilized zirconia (YSZ) thin films
Matthias Gerstl, Gernot Friedbacher, Frank Kubel, Herbert Hutter and Jürgen Fleig
DOI: 10.1039/C2CP42347B, Paper

Long-range Li+ dynamics in the lithium argyrodite Li7PSe6 as probed by rotating-frame spin–lattice relaxation NMR
V. Epp, Ö. Gün, H.-J. Deiseroth and M. Wilkening
DOI: 10.1039/C3CP44379E, Paper

Electron attachment to the dipeptide dialanine: influence of methylation on site selective dissociation reactions
Benjamin Puschnigg, Stefan E. Huber, Michael Probst, Katrin Tanzer, Violaine Vizcaino, Filipe Ferreira da Silva, Paul Scheier, Paulo Limão-Vieira and Stephan Denifl
DOI: 10.1039/C3CP44230F, Paper

Irreversible thermochromism in copper chloride Imidazolium Nanoparticle Networks
Martin Kronstein, Konstantin Kriechbaum, Johanna Akbarzadeh, Herwig Peterlik and Marie-Alexandra Neouze
DOI: 10.1039/C3CP50430A, Paper

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