Charusita Chakravarty joins PCCP Advisory Board

Charusita Chakravarty photoWe are delighted to announce that Professor Charusita Chakravarty has joined the Physical Chemistry Chemical Physics (PCCP) Advisory Board.

Professor Chakravarty completed her Ph.D. under the supervision of Professor D. C. Clary at the University of Cambridge followed by postdoctoral studies at the University of California at Santa Barbara and the University of Cambridge.
Prof. Chakravarty joined the Indian Institute of Technology Delhi in 1994.

Her research covers the development and application of both quantum and classical computational methods towards understanding the properties of liquids. Recently her work has focused on the study of the anomalous properties of water since hydration is a fundamental process in many chemical and biological systems.

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New PCCP Advisory Board member: Marco Garavelli

Marco Garavelli photoPhysical Chemistry Chemical Physics (PCCP) is delighted to welcome Professor Marco Garavelli to our Advisory Board.

Marco received his Laurea in Chemistry (Magna Cum Laude) in 1994 from the University of Bologna, where he subsequently also studied for his PhD. Between 1998-1999 he worked as a Research Associate at King’s College London and in 1999 he joined the University of Bologna as a lecturer.

His research interests are in theoretical and computational chemistry, with particular focus on the simulation of the (chemical and photochemical) reactivity of large molecules and the interactions between complex molecular systems and external stimuli (e.g. photons).

Read Marco’s recent PCCP articles by following the links below:

Product formation in rhodopsin by fast hydrogen motions
Oliver Weingart, Piero Altoè, Marco Stenta, Andrea Bottoni, Giorgio Orlandi and Marco Garavelli
DOI: 10.1039/C0CP02496A

Adenine deactivation in DNA resolved at the CASPT2//CASSCF/AMBER level
Irene Conti, Piero Altoè, Marco Stenta, Marco Garavelli and Giorgio Orlandi
DOI: 10.1039/B926608A

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Mattanjah de Vries joins PCCP Advisory Board

Mattanjah de Vries photoPhysical Chemistry Chemical Physics (PCCP) is delighted to announce that Professor Mattanjah de Vries, of the University of California Santa Barbara, has joined the Advisory Board of the journal.

Professor de Vries received his BSc in Physics, Mathematics, and Astronomy from the University of Amsterdam in 1971 and his Masters in Nuclear Physics from the Hebrew University, Jerusalem in 1975. He returned to the University of Amsterdam to study for his PhD in Chemical Physics, graduating in 1980.

His current research covers the use of gas phase techniques to study isolated molecules and the study of fragile organic molecules using laser mass spectrometry.

Professor de Vries latest PCCP article appeared in the themed issue on the Molecular mechanisms of the photostability of life.

Read his exciting research article today:

The effect of C5 substitution on the photochemistry of uracil
Dana Nachtigallová, Hans Lischka, Jaroslaw J. Szymczak, Mario Barbatti, Pavel Hobza, Zsolt Gengeliczki, Gustavo Pino, Michael P. Callahan and Mattanjah S. de Vries
DOI: 10.1039/B925803P

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Top Ten most-read PCCP articles in November

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

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

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

‘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!

imageWork 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 . . .

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!

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

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PCCP issue 48 out now!

The latest issue of PCCP has now been published online – take a look today!

Aromaticity, electron delocalisation, and related molecular propertiesIssue 48 features a broad range of papers and Communications and includes the following Perspective articles:

Take a look at the issue today!

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