Hot Article – Page 19

Archive for the ‘Hot Article’ Category

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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Ultrafast spectroscopy with sub-10-fs deep-ultraviolet pulses

15 Feb 2012

‘HOT’ PCCP paper

In the article time-resolved transient absorption spectroscopy with sub-9-fs ultrashort laser pulses in the deep-ultraviolet (DUV) is reported for the first time.

Single 8.7-fs deep-ultraviolet pulses with spectral covering from 255 nm to 290 nm are generated by the technique of the chirped-pulse four-wave mixing and used as the pump and probe pulses.

Read the paper in full:
Ultrafast spectroscopy with sub-10-fs deep-ultraviolet pulses
Takayoshi Kobayashi and Yuichiro Kida
Phys. Chem. Chem. Phys., 2012, Accepted Manuscript
DOI: 10.1039/C2CP23649D

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Most-read in 2011 – what was hot in PCCP last year?

14 Feb 2012

Top 25 most-read PCCP articles for 2011

Density functional theory for transition metals and transition metal chemistry
Christopher J. Cramer and Donald G. Truhlar
DOI: 10.1039/B907148B

Density functional theory for transition metals and transition metal chemistry

Titania supported gold nanoparticles as photocatalyst
Ana Primo, Avelino Corma and Hermenegildo García
DOI: 10.1039/C0CP00917B

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

Studying disorder in graphite-based systems by Raman spectroscopy
M. A. Pimenta, G. Dresselhaus, M. S. Dresselhaus, L. G. Cançado, A. Jorio and R. Saito
DOI: 10.1039/B613962K

Layer-by-layer assembly as a versatile bottom-up nanofabrication technique for exploratory research and realistic application
Katsuhiko Ariga, Jonathan P. Hill and Qingmin Ji
DOI: 10.1039/B700410A

Air and water stable ionic liquids in physical chemistry
Frank Endres and Sherif Zein El Abedin
DOI: 10.1039/B600519P

Carbon materials for supercapacitor application
Elzbieta Frackowiak
DOI: 10.1039/B618139M

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

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

A thorough benchmark of density functional methods for general main group thermochemistry, kinetics, and noncovalent interactions
Lars Goerigk and Stefan Grimme
DOI: 10.1039/C0CP02984J

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

Bimetallic Pt–Au nanocatalysts electrochemically deposited on graphene and their electrocatalytic characteristics towards oxygen reduction and methanol oxidation
Yaojuan Hu, Hua Zhang, Ping Wu, Hui Zhang, Bo Zhou and Chenxin Cai
DOI: 10.1039/C0CP01998D

Recent progress in SERS biosensing
Kyle C. Bantz, Audrey F. Meyer, Nathan J. Wittenberg, Hyungsoon Im, Özge Kurtuluş, Si Hoon Lee, Nathan C. Lindquist, Sang-Hyun Oh and Christy L. Haynes
DOI: 10.1039/C0CP01841D

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

Molecular states of water in room temperature ionic liquids
L. Cammarata, S. G. Kazarian, P. A. Salter and T. Welton
DOI: 10.1039/B106900D

Sandwich-type functionalized graphene sheet-sulfur nanocomposite for rechargeable lithium batteries
Yuliang Cao, Xiaolin Li, Ilhan A. Aksay, John Lemmon, Zimin Nie, Zhenguo Yang and Jun Liu
DOI: 10.1039/C0CP02477E

Nanostructured polymer assemblies formed at interfaces: applications from immobilization and encapsulation to stimuli-responsive release
Yajun Wang, Leticia Hosta-Rigau, Hannah Lomas and Frank Caruso
DOI: 10.1039/C0CP02287J

Formation of chains of graphitic nanoparticles by heating fullerene blacks covered with thin metal films
H. Kanzow, A. Ding, J. Nissen, H. Sauer, T. Belz and R. Schlögl
DOI: 10.1039/B002735I

Fe₃O₄nanoparticle-integrated graphene sheets for high-performance half and full lithium ion cells
Liwen Ji, Zhongkui Tan, Tevye R. Kuykendall, Shaul Aloni, Shidi Xun, Eric Lin, Vincent Battaglia and Yuegang Zhang
DOI: 10.1039/C1CP20455F

New nanostructured heterogeneous catalysts with increased selectivity and stability
Ilkeun Lee, Manuel A. Albiter, Qiao Zhang, Jianping Ge, Yadong Yin and Francisco Zaera
DOI: 10.1039/C0CP01688H

Photoblinking and photobleaching of rylene diimide dyes
Mathias Haase, Christian G. Hübner, Fabian Nolde, Klaus Müllen and Thomas Basché
DOI: 10.1039/C0CP01814G

Electrocatalysis of oxygen reduction and small alcohol oxidation in alkaline media
Jacob S. Spendelow and Andrzej Wieckowski
DOI: 10.1039/B703315J

Oriented attachment and mesocrystals: Non-classical crystallization mechanisms based on nanoparticle assembly
Markus Niederberger and Helmut Cölfen
DOI: 10.1039/B604589H

Benchmark database of accurate (MP2 and CCSD(T) complete basis set limit) interaction energies of small model complexes, DNA base pairs, and amino acid pairs
Petr Jurečka, Jiří Šponer, Jiří Černý and Pavel Hobza
DOI: 10.1039/B600027D

Application of ionic liquids to the electrodeposition of metals
Andrew P. Abbott and Katy J. McKenzie
DOI: 10.1039/B607329H

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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:

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

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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Superior Ni-based catalysts for CO-free hydrogen production

03 Feb 2012

This ‘HOT’ PCCP paper describes the utilization of Ni-based catalysts for steam reforming of ethanol to produce CO-free hydrogen. The metals in the system play different roles in the reaction; Pt and Cu suppress the methanation and enhance H₂ production, while Co promotes the methanation.

Read this ‘HOT’ PCCP paper:

Superior reactivity of skeletal Ni-based catalysts for low-temperature steam reforming to produce CO-free hydrogen
Chengxi Zhang, Peng Zhang, Shuirong Li, Gaowei Wu, Xinbin Ma and Jinlong Gong
Phys. Chem. Chem. Phys., 2012, Communication
DOI: 10.1039/C2CP24059A

H2 production

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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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Computer program to tackle nerve agents

16 Jan 2012

Investigating how to remove nerve agents experimentally is a dangerous business, so scientists in the US have come up with a computer program that can tell which decontaminating solution is needed to remove a nerve agent instead.

The team used molecular dynamics simulations to study the decontamination reactions of deadly V-type nerve agents. Their aim was to find the most suitable solvents by comparing the effects the solvents had on reaction mechanisms and reaction rates.

The V-type agents they studied were VX (it was rockets armed with VX that Nicolas Cage’s character Stanley Goodspeed had to disable in the film “The Rock”) and its analogue R-VX.

Many theoretical studies of VX decontamination have been done, but this is the first time that the solvent has been treated explicitly, says the team. They found that the computational results matched experimental data. These simulations could assist in finding new decontamination technologies, say the researchers.

Read this ‘HOT’ PCCP paper today:

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

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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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