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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

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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

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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

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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

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Modelling the dynamics of crowded enzymes

04 Apr 2012

The folding of proteins in a living cell is affected by all the other species present in the cell which can get in the way. Hence studying protein folding in solution does not give a full picture of what really happens in cells.

Raymond Kapral and Carlos Echeverriaab working at the University of Toronto and the Universidad de Los Andes used computer simulations to understand the effects of crowding on the folding of the adenylate kinase protein.

They found that when there were a lot of obstacles present along with the protein it was more likely to be in a closed confirmation, and interestingly that small obstacles could interact with the protein so that it was locked in an open confirmation.

The authors suggest that their method could be extended to provide further information on protein dynamics in more realistic models of crowded systems.

Read this HOT article today:

Molecular crowding and protein enzymatic dynamics
Carlos Echeverria and Raymond Kapral
Phys. Chem. Chem. Phys., 2012, DOI: 10.1039/C2CP40200A

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Thermo-Hilger Award and Allan Ure Bursary – nominations open

02 Apr 2012

The Thermo-Hilger Award and Allan Ure Bursary are now open for nominations or applications.

Closing date: 30 April 2012

The Thermo-Hilger Award is presented biennially to an RSC member in the early stages of their career who uses atomic spectrometry during their work.

The winner receives a cash/book prize and free registration (including meals, events and conference dinner) to attend a major national conference on atomic spectroscopy.

The Allan Ure Bursary is awarded annually to a scientist, at the start of their career, who has made a significant contribution to the application of atomic spectrometry to environmental science.

The successful applicant will receive £500 to help with any expenses that may be of benefit to their career. For example, this could be to travel to or attend a conference, so that they may present their work.

More details about the prizes and how to apply can be found on the Atomic Spectroscopy Group Awards page.

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ICPOC21: oral abstract submission deadline 13th April

02 Apr 2012

Good news!

There’s still a chance to submit your oral abstract to ICPOC21: 21^st IUPAC International Conference on Physical Organic Chemistry to be held 9 – 13 September 2012 at Durham University.

The Scientific Committee is currently reviewing all submissions, and has agreed to accept contributions up to Friday 13 April to allow for the Easter holiday break.

Why join ICPOC21?

This meeting is organised by the Organic Division of the RSC on behalf of IUPAC. In addition to outstanding plenary sessions, there will be three parallel sessions over the five days comprising invited lectures and contributed talks, as well as poster sessions.

Key topics that will be covered in the meeting include:

Physical underpinnings
Mechanism and catalysis
Supramolecular and systems chemistry

A broad range of scientists from across the whole community who share a quantitative perspective on chemistry will be there, providing an opportunity to discuss and celebrate the current status, development, and the future of physical organic chemistry.

Make sure you are one of them! Don’t miss the oral abstract submission deadline – 13 April.

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Isotopic studies reveal new insights into supercritical CO2

29 Feb 2012

Scientists from the Pacific Northwest National Laboratory (PNNL) in the USA have studied the Raman spectrum of supercritical ¹⁸O-labelled CO₂and discovered that its vibrational modes were different to that of supercritical CO₂ containing the more abundant ¹⁶O isotope. You can read a press release about the work from PNNL here.

Read the full article today:

Raman spectrum of supercritical C¹⁸O₂ and re-evaluation of the Fermi resonance
Charles F. Windisch , Vassiliki-Alexandra Glezakou , Paul F. Martin , B. Peter McGrail and Herbert T. Schaef
Phys. Chem. Chem. Phys., 2012, 14, 2560-2566
DOI: 10.1039/C1CP22349F

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High impact Perspectives from PCCP

07 Feb 2012

We would like to share with you some of the high impact Perspective articles which have been published in Physical Chemistry Chemical Physics (PCCP) in 2011.

Offering new insights and authoritative state-of-the-art accounts across the journal’s broad scope, PCCP Perspectives are of the highest quality and impact.

On behalf of the Editorial Board of PCCP we invite you to submit your research today.

Read a selection of our high impact Perspectives:

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
DOI: 10.1039/C1CP21915D

Operation of micro and molecular machines: a new concept with its origins in interface science
Katsuhiko Ariga, Shinsuke Ishihara, Hironori Izawa, Hong Xia and Jonathan P. Hill
DOI: 10.1039/C0CP02040K

The CH/π hydrogen bond in chemistry. Conformation, supramolecules, optical resolution and interactions involving carbohydrates
Motohiro Nishio
DOI: 10.1039/C1CP20404A

Towards large-scale, fully ab initio calculations of ionic liquids
Ekaterina I. Izgorodina
DOI: 10.1039/C0CP02315A

Catalysis by metal–organic frameworks: fundamentals and opportunities
Marco Ranocchiari and Jeroen Anton van Bokhoven
DOI: 10.1039/C0CP02394A

Hofmeister effects: interplay of hydration, nonelectrostatic potentials, and ion size
Drew F. Parsons, Mathias Boström, Pierandrea Lo Nostro and Barry W. Ninham
DOI: 10.1039/C1CP20538B

Electronic structure in real time: mapping valence electron rearrangements during chemical reactions
Philippe Wernet
DOI: 10.1039/C0CP02934C

Weak H-bonds. Comparisons of CH^…O to NH^…O in proteins and PH^…N to direct P^…N interactions
Steve Scheiner
DOI: 10.1039/C1CP20427K

Seeing the forest for the trees: fluorescence studies of single enzymes in the context of ensemble experiments
Yan-Wen Tan and Haw Yang
DOI: 10.1039/C0CP02412K

Multiply-charged ions and interstellar chemistry
Diethard Kurt Böhme
DOI: 10.1039/C1CP21814J

Nanoconfinement effects in energy storage materials
Maximilian Fichtner
DOI: 10.1039/C1CP22547B

Electrostatic interactions in biological DNA-related systems
A. G. Cherstvy
DOI: 10.1039/C0CP02796K

Do we fully understand what controls chemical selectivity?
Julia Rehbein and Barry K. Carpenter
DOI: 10.1039/C1CP22565K

Plasma electrochemistry in ionic liquids: an alternative route to generate nanoparticles
Oliver Höfft and Frank Endres
DOI: 10.1039/C1CP20501C

Time-resolved photoelectron spectroscopy: from wavepackets to observables
Guorong Wu, Paul Hockett and Albert Stolow
DOI: 10.1039/C1CP22031D

Characterization of nanostructured hybrid and organic solar cells by impedance spectroscopy
Francisco Fabregat-Santiago, Germà Garcia-Belmonte, Iván Mora-Seró and Juan Bisquert
DOI: 10.1039/C0CP02249G

Structural and dynamic properties of oxygen vacancies in perovskite oxides—analysis of defect chemistry by modern multi-frequency and pulsed EPR techniques
Rüdiger-A. Eichel
DOI: 10.1039/B918782K

The yin and yang of amyloid: insights from α-synuclein and repeat domain of Pmel17
Ryan P. McGlinchey, Thai Leong Yap and Jennifer C. Lee
DOI: 10.1039/C1CP21376H

High to ultra-high power electrical energy storage
Stefanie A. Sherrill, Parag Banerjee, Gary W. Rubloff and Sang Bok Lee
DOI: 10.1039/C1CP22659B

Patchy colloids: state of the art and perspectives
Emanuela Bianchi, Ronald Blaak and Christos N. Likos
DOI: 10.1039/C0CP02296A

The mystery of gold’s chemical activity: local bonding, morphology and reactivity of atomic oxygen
Thomas A. Baker, Xiaoying Liu and Cynthia M. Friend
DOI: 10.1039/C0CP01514H

The ab initio calculation of molecular electric, magnetic and geometric properties
Radovan Bast, Ulf Ekström, Bin Gao, Trygve Helgaker, Kenneth Ruud and Andreas J. Thorvaldsen
DOI: 10.1039/C0CP01647K

Fullerene derivative acceptors for high performance polymer solar cells
Youjun He and Yongfang Li
DOI: 10.1039/C0CP01178A

Colloidal metal nanoparticles as a component of designed catalyst
Chun-Jiang Jia and Ferdi Schüth
DOI: 10.1039/C0CP02680H

Diffusion models of protein folding
Robert B. Best and Gerhard Hummer
DOI: 10.1039/C1CP21541H

You can find many more excellent Perspectives on our website.

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Ove Christiansen is new PCCP Advisory Board member

13 Jan 2012

Ove Christiansen photograph Physical Chemistry Chemical Physics (PCCP) is pleased to announce that Professor Ove Christiansen of Aarhus University has joined our Advisory Board.

Ove received his PhD from Aarhus University in 1997 before moving to Mainz, Germany as an Alexander von Humboldt fellow. Between 1999 and 2002 he was Assistant Professor at the University of Lund, Sweden before returning to Denmark to take up his current position.

His research interests are in theoretical chemistry, including internal dynamics, vibrational spectroscopy, hybrid methods for molecules in solution and biomolecular systems, coupled-cluster theory and wave function calculations.

Read these recent papers from Prof. Christiansen in PCCP:

Scrutinizing the effects of polarization in QM/MM excited state calculations
Kristian Sneskov, Tobias Schwabe, Ove Christiansen and Jacob Kongsted
DOI: 10.1039/C1CP22067E

Unraveling the similarity of the photoabsorption of deprotonated p-coumaric acid in the gas phase and within the photoactive yellow protein
Tomás Rocha-Rinza, Kristian Sneskov, Ove Christiansen, Ulf Ryde and Jacob Kongsted
DOI: 10.1039/C0CP01075H

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