Frank Neese joins PCCP Editorial Board

Professor Frank Neese photographPhysical Chemistry Chemical Physics (PCCP) is delighted to announce that Professor Frank Neese has joined the Editorial Board as an Associate Editor.

Frank is Director of the Department of Molecular Theory and Spectroscopy at the Max Planck Institute for Bioinorganic Chemistry. His research interests focus on the fundamental science related to activation of small molecules by transition metals, with the aim of unravelling reaction mechanisms of complex, transition metal catalyzed reactions at the electronic structure level. The work involves the development of new quantum chemical methods, computational chemistry and molecular spectroscopy.

Read Franks recent PCCP paper today:

Revisiting the nitrosyl complex of myoglobin by high-field pulse EPR spectroscopy and quantum mechanical calculations
Marina Radoul, Mahesh Sundararajan, Alexey Potapov, Christoph Riplinger, Frank Neese and Daniella Goldfarb
DOI: 10.1039/C000652A

Frank also took part in Faraday Discussion 148 on Spectroscopy, Theory and Mechanism in Bioinorganic Chemistry. Read his Faraday Discussions paper:

What is not required to make a single molecule magnet
Frank Neese and Dimitrios A. Pantazis
DOI: 10.1039/C005256F

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Call for papers: Organic electronics themed issue

PCCP themed issue: 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).

PCCP is delighted to announce the high-profile themed issue ‘Organic electronics – new physical chemistry insight’. It is our pleasure to invite you to submit to this themed issue.

The themed issue will be published in Physical Chemistry Chemical Physics (PCCP) in 2012 and will receive great exposure, and get significant promotion.

PCCP is a high-impact, community spanning, international journal publishing work of the highest quality in the broad fields of physical chemistry, chemical physics and biophysical chemistry.

Deadline for Submissions: 14th 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.

  • 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

Further details about PCCP can be found at www.rsc.org/pccp.follow us on twitter

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New PCCP Advisory Board member: Ron Naaman

Ron Naaman photoWe are pleased to welcome Professor Ron Naaman as a member of the Advisory Board of Physical Chemistry Chemical Physics (PCCP).

Professor Naaman completed his graduate studies at the Ben Gurion University at Beer-Sheva, Israel, and at the Weizmann Institute, Rehovot, Israel from 1973-1977, followed by a postdoctoral fellowship at Stanford University between 1977 and 1979 and a  lectureship in the Department of Chemistry at Harvard University in 1979. Since 1992 Prof. Naaman has been based at the Department of Chemical Physics in The Weizmann Institute of Science in Israel.

Professor Namaan’s current research interests cover a broad range of topics including molecular electronics, electron transfer in monolayers, photoelectron spectroscopy and the magnetic properties of monolayers. His group applies their findings to the production of hybrid devices and sensors.

Read Professor Namaan’s excellent PCCP Perspective article on nano-devices today:

Molecular controlled nano-devices
Ron Naaman
DOI: 10.1039/C1CP21106D

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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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