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Predicting New Molecules by Quantum Chemical Methods themed issue out now!

25 Oct 2012

We are delighted to announce that the PCCP themed issue – Predicting New Molecules by Quantum Chemical Methods has now been published online – take a look today!

The themed issue was Guest Edited by Gabriel Merino (Unidad Merida) and Thomas Heine (Jacobs University).

The Predicting New Molecules by Quantum Chemical Methods themed issue features a broad range of perspective and papers and includes the following Hot articles:

Take a look at the issue today!

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Organic electronics – new physical chemistry insight themed collection out now!

15 Oct 2012

We are delighted to announce that the PCCP themed collection on Organic electronics – new physical chemistry insight has now been published online – take a look today!

CP014041_ofcThe themed issue was Guest Edited by Wenping Hu, Yu-Tai Tao and Henning Sirringhaus – read their Editorial for this issue.

The Organic electronics – new physical chemistry insight themed collection features a broad range of papers and Communications and includes:

Take a look at the issue today!

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Electron Transfer Theory themed issue out now!

12 Oct 2012

We are delighted to announce that the PCCP themed issue on Electron Transfer Theory has now been published online – take a look today!

CP014040_ofc

The themed issue was Guest Edited by David N. Beratan (Duke University) and José Onuchic (UCSD), and features an editorial commentary by Nobel Laureate and father of the field, Rudy Marcus.

The Electron Transfer Theory themed issue 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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Top 10 most-read PCCP articles in January

29 Feb 2012

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

Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory 
Álvaro Valdés ,  Jeremie Brillet ,  Michael Grätzel ,  Hildur Gudmundsdóttir ,  Heine A. Hansen ,  Hannes Jónsson ,  Peter Klüpfel ,  Geert-Jan Kroes ,  Florian Le Formal ,  Isabela C. Man ,  Rafael S. Martins ,  Jens K. Nørskov ,  Jan Rossmeisl ,  Kevin Sivula ,  Aleksandra Vojvodic and Michael Zäch  
Phys. Chem. Chem. Phys., 2012, 14, 49-70 
DOI: 10.1039/C1CP23212F 

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 

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 

Operando surface spectroscopy?placing catalytic solids at work under the spotlight 
C. O. Arean ,  B. M. Weckhuysen and A. Zecchina  
Phys. Chem. Chem. Phys., 2012, 14, 2125-2127 
DOI: 10.1039/C2CP90005J 

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 

Insights into electrocatalysis 
Alfred B. Anderson  
Phys. Chem. Chem. Phys., 2012, 14, 1330-1338 
DOI: 10.1039/C2CP23616H 

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

The nature of cationic adsorption sites in alkaline zeolites – single, dual and multiple cation sites 
P. Nachtigall ,  M. R. Delgado ,  D. Nachtigallova and C. O. Arean  
Phys. Chem. Chem. Phys., 2012, 14, 1552-1569 
DOI: 10.1039/C2CP23237E 

Characterization of nanostructured hybrid and organic solar cells by impedance spectroscopy 
Francisco Fabregat-Santiago ,  Germà Garcia-Belmonte ,  Iván Mora-Seró and Juan Bisquert  
Phys. Chem. Chem. Phys., 2011, 13, 9083-9118 
DOI: 10.1039/C0CP02249G 

Colloidal metal nanoparticles as a component of designed catalyst 
Chun-Jiang Jia and Ferdi Schüth  
Phys. Chem. Chem. Phys., 2011, 13, 2457-2487 
DOI:10.1039/C0CP02680H 

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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Operando surface spectroscopy themed issue out now!

02 Feb 2012

We are delighted to announce that the PCCP themed issue on Operando surface spectroscopy has now been published online – take a look today!

The issue was Guest Edited by C. O. Arean, B. M. Weckhuysenb and A. Zecchina – take a look at their Editorial.

The Operando surface spectroscopy themed issue features a broad range of papers and Communications and includes the following articles:

Operando surface spectroscopy—placing catalytic solids at work under the spotlight
C. O. Arean, B. M. Weckhuysen and A. Zecchina
Phys. Chem. Chem. Phys., 2012, 14, 2125-2127
DOI: 10.1039/C2CP90005J

Formation and oxidation mechanisms of Pd–Zn nanoparticles on a ZnO supported Pd catalyst studied by in situ time-resolved QXAFS and DXAFS
Yohei Uemura, Yasuhiro Inada, Yasuhiro Niwa, Masao Kimura, Kyoko K. Bando, Akira Yagishita, Yasuhiro Iwasawa and Masaharu Nomura
Phys. Chem. Chem. Phys., 2012, 14, 2152-2158
DOI: 10.1039/C1CP22466B

Low absorption vitreous carbon reactors for operando XAS: a case study on Cu/Zeolites for selective catalytic reduction of NOx by NH3
Vincent F. Kispersky, A. Jeremy Kropf, Fabio H. Ribeiro and Jeffrey T. Miller
Phys. Chem. Chem. Phys., 2012, 14, 2229-2238
DOI: 10.1039/C1CP22992C

Take a look at the issue today!

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Molecular dynamics to combat chemical terrorism: PCCP article in Chemistry World

31 Jan 2012

Computers can make finding new ways of decontaminating the deadliest known chemicals safer and easier, according to US researchers.

VX (O-ethyl S-[2-(diisopropylamino)ethyl] methylphosphonothioate), made infamous by the 1996 Nicolas Cage film The Rock, is the most toxic nerve agent known and is also highly persistent. Although banned by the Chemical Weapons Convention, it is still important to understand and find new decontamination pathways to counter the threat of terrorism. However, traditionally, this is a very hazardous endeavour.

Interested to know more? Read the full article in Chemistry World here…

PCCP paper:
First-principles molecular dynamics simulations of condensed phase V-type nerve agent reaction pathways and energy barriers
Richard Gee ,  I-Feng William Kuo ,  Sarah C. Chinn and Ellen Raber
Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23126C

Fancy submitting an article to PCCP? Then why not submit to us today!

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Theoretical Chemistry Group Poster Prizes

30 Jan 2012

PCCP was delighted to sponsor two ‘PCCP Poster Prizes’ at the RSC Theoretical Chemistry Group Conference which was held at the University of Nottingham, June 27th – 29th 2011. Visit their website to find out more about the conference and the groups activities.

PCCP Poster Prize winners Ragnar Bjornsson (left) and David Mandive-Tapia (right)

 

The winners were David Mandive-Tapia (Imperial College London) for a poster entitled “Controlling the mechanism of fulvene S1/S0 decay” and Ragnar Bjornsson (St Andrews) for his poster on “The conformational properties of a flexible zwitterion, 3F-GABA, in solution: QM/MM MD simulations”.

PCCP will be awarding more Poster Prizes this year, so please do let us know of any suitable conferences which PCCP could sponsor in 2012.

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Submit your lastest research to PCCP today!

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Top 10 most-read PCCP articles in December

27 Jan 2012

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

Solar hydrogen production with semiconductor metal oxides: new directions in experiment and theory 
Álvaro Valdés, Jeremie Brillet, Michael Grätzel, Hildur Gudmundsdóttir, Heine A. Hansen, Hannes Jónsson, Peter Klüpfel, Geert-Jan Kroes, Florian Le Formal, Isabela C. Man, Rafael S. Martins, Jens K. Nørskov, Jan Rossmeisl, Kevin Sivula, Aleksandra Vojvodic and Michael Zäch 
Phys. Chem. Chem. Phys., 2012, 14, 49-70 
DOI: 10.1039/C1CP23212F 

The fourth age of quantum chemistry: molecules in motion 
Attila G. Császár, Csaba Fábri, Tamás Szidarovszky, Edit Mátyus, Tibor Furtenbacher and Gábor Czakó 
Phys. Chem. Chem. Phys., 2012, 14, 1085-1106 
DOI: 10.1039/C1CP21830A 

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 

Electrochemistry at nanoporous interfaces: new opportunity for electrocatalysis 
Je Hyun Bae, Ji-Hyung Han and Taek Dong Chung 
Phys. Chem. Chem. Phys., 2012, 14, 448-463 
DOI: 10.1039/C1CP22927C 

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 

Scanning electrochemical microscopy in the 21st century. Update 1: five years after 
Michael V. Mirkin, Wojciech Nogala, Jeyavel Velmurugan and Yixian Wang 
Phys. Chem. Chem. Phys., 2011, 13, 21196-21212 
DOI: 10.1039/C1CP22376C 

Graphene and carbon nanotube composite electrodes for supercapacitors with ultra-high energy density 
Qian Cheng, Jie Tang, Jun Ma, Han Zhang, Norio Shinya and Lu-Chang Qin 
Phys. Chem. Chem. Phys., 2011, 13, 17615-17624 
DOI: 10.1039/C1CP21910C 

Computational modelling of TiO2 surfaces sensitized by organic dyes with different anchoring groups: adsorption modes, electronic structure and implication for electron injection/recombination 
Mariachiara Pastore and Filippo De Angelis 
Phys. Chem. Chem. Phys., 2012, 14, 920-928 
DOI: 10.1039/C1CP22663K 

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, 14, 1113-1116 
DOI: 10.1039/C1CP22831E 

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

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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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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PCCP issue 48 out now!

01 Dec 2011

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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