December 2011 – PCCP Blog

Archive for December, 2011

Top Ten most-read PCCP articles in November

19 Dec 2011

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

Urine utilisation by microbial fuel cells; energy fuel for the future
Ioannis Ieropoulos, John Greenman and Chris Melhuish
Phys. Chem. Chem. Phys., 2012, 14, 94-98
DOI: 10.1039/C1CP23213D

Physics and chemistry of water and ice
Carlos Vega, Jose Luis F. Abascal and Pablo G. Debenedetti
Phys. Chem. Chem. Phys., 2011, 13, 19660-19662
DOI: 10.1039/C1CP90177J

Do we fully understand what controls chemical selectivity?
Julia Rehbein and Barry K. Carpenter
Phys. Chem. Chem. Phys., 2011, 13, 20906-20922
DOI: 10.1039/C1CP22565K

Nanoconfinement effects in energy storage materials
Maximilian Fichtner
Phys. Chem. Chem. Phys., 2011, 13, 21186-21195
DOI: 10.1039/C1CP22547B

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

Simulating water with rigid non-polarizable models: a general perspective
Carlos Vega and Jose L. F. Abascal
Phys. Chem. Chem. Phys., 2011, 13, 19663-19688
DOI: 10.1039/C1CP22168J

On the nature and signatures of the solvated electron in water
B. Abel, U. Buck, A. L. Sobolewski and W. Domcke
Phys. Chem. Chem. Phys., 2012, 14, 22-34
DOI: 10.1039/C1CP21803D

Glass transition and phase state of organic compounds: dependency on molecular properties and implications for secondary organic aerosols in the atmosphere
Thomas Koop, Johannes Bookhold, Manabu Shiraiwa and Ulrich Pöschl
Phys. Chem. Chem. Phys., 2011, 13, 19238-19255
DOI: 10.1039/C1CP22617G

Perspectives of relativistic quantum chemistry: the negative energy cat smiles
Wenjian Liu
Phys. Chem. Chem. Phys., 2012, 14, 35-48
DOI: 10.1039/C1CP21718F

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

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!

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Physical Chemistry Prizes and Awards

15 Dec 2011

Nominations close on the 15 January 2012

Our Prizes and Awards recognise achievements by individuals in advancing the chemical sciences.

Do you know someone who has made an outstanding and innovative contribution to the fields of physical or theoretical chemistry?

Physical Chemistry Prizes and Awards being presented in 2012 are:

Harrison-Meldola Memorial Prizes
Corday-Morgan Prizes
Tilden Prizes
Centenary Prizes
Interdisciplinary Prizes
Faraday Lectureship Prize
Bourke Award
Marlow Award
Chemical Dynamics Award
Surfaces and Interfaces Award
Soft Matter and Biophysical Chemistry Award
Liversidge Award

Showcase inspiring science and gain the recognition deserved – Nominate now

Closing date for nominations is 15 January 2012

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Cheap way to discover new cholesterol drugs

12 Dec 2011

A computational method to design drugs has been developed to design a new range of statins to lower cholesterol.

Patents covering the leading statins have recently expired, including atorvastatin (Lipitor), with more to follow in 2012, so there is a pressure to develop new and more effective statin derivatives for the drug market.

The new method involves using density functional theory to analyse the binding energies of new statins when they are bound to an enzyme involved in cholesterol biosynthesis.

The analysis correlates well with thermodynamic studies and clinical data as these point to rosuvastatin (Crestor) and atorvastatin as the best available statins on the market, say the researchers.

Reference:

Explaining Statin Inhibition Effectiveness of HMG-CoA Reductase by Quantum Biochemistry Computations
R F da Costa, V N Freire, E M Bezerra, B S Cavada, E W S Caetano, J L de Lima Filho and E L Albuquerque
Phys. Chem. Chem. Phys., 2011
DOI: 10.1039/c1cp22824b

PCCP

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Revealing true crystal structure

07 Dec 2011

‘HOT’ PCCP Communication

In this exciting PCCP Communication dispersion-corrected solid-state density functional theory provides new insights for elucidation of complex organic crystal structures.

Read the ‘HOT’ article now:

Revealing the true crystal structure of L-phenylalanine using solid-state density functional theory
Matthew D. King, Thomas N. Blanton and Timothy M. Korter
Phys. Chem. Chem. Phys., 2012, DOI: 10.1039/C1CP22831E

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Emissive crystalline materials are worthy of note!

06 Dec 2011

Work by Dario Pasini and co-workers on materials which are more emissive in the solid state than in solution, recently published in PCCP has been highlighted in ACS Noteworthy.

The authors believe the compound’s interesting properties can be exploited for sensing and optoelectronic applications.

Read the full exciting article today:

Efficient crystallization induced emissive materials based on a simple push–pull molecular structure
Elena Cariati, Valentina Lanzeni, Elisa Tordin, Renato Ugo, Chiara Botta, Alberto Giacometti Schieroni, Angelo Sironi and Dario Pasini
DOI: 10.1039/C1CP22267H

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We don’t want you to miss out . . .

05 Dec 2011

Tribology: Faraday Discussion 156
2 – 4 April 2012
University of Southampton, UK

We know a very busy festive season is coming up shortly so this is a gentle reminder that you haven’t taken any action yet about attending Tribology : FD156.

Poster abstract and bursary applications are now invited, and registration is open.

Chemists, physicists, theoreticians, engineers and biomedical researchers will all benefit from joining this forum for exploring advances in all the diverse aspects of experimental techniques which bear directly on the topic of tribology.

To keep up with the way tribology directly affects our lives you need to be part of our wide-ranging discussion. So please don’t miss out – act now before the end of year rush.

P.S. Don’t forget that registering early lets you make savings!