Electron work functions look tough

Written for Chemistry World by Sam Ivell

Researchers in Canada have correlated the material properties of transition metals with their electron work functions using computational techniques.

The mechanical properties of a material are important, both for improving the fundamental understanding of the material itself, and for selecting and developing materials. Many scientists have studied how bulk properties relate to electron behaviour, using quantum mechanics, but such theories are tricky to apply.

Read the full Chemistry World article here and view the original PCCP article:

Guomin Hua and Dongyang Li
Phys. Chem. Chem. Phys., 2016, 18, 4753-4759. DOI: 10.1039/C5CP04873G

Relationship between fracture toughness and work function

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RACI Physical Chemistry 2016 Meeting, February 2-5 2016

PCCP is pleased to support the 2016 Royal Australian Chemical Institute Physical Chemistry Meeting to be held February 2-5, 2016 at the University of Canterbury, Christchurch, New Zealand.

The RACI Physical Division spans all aspects of physical and theoretical chemistry, including mass spectrometry, optical spectroscopy, surface chemistry, condensed phase chemical physics, chemical kinetics, biophysical chemistry and theoretical and computational chemistry. The Division was established in 1974. Regular stand-alone Physical Chemistry Divisional conferences started as the Australian Conference on Chemical Reaction Dynamics in 1983, before broadening to their current form, covering all aspects of Physical Chemistry in 1995.

The aim of this conference is to gather physical chemists from Australia and abroad to discuss their latest research.  The conference will feature presentations from renowned plenary and keynote speakers from Australia and abroad, with speakers  from University of Notre Dame, University of Toronto, Imperial College, London,  Massey University and the Max Planck Institute for the Structure and Dynamics of Matter, Hamburg.

Keynote speakers

Associate Professor Tak W. Kee
Dr Alison Funston Dr Jane Allison
Professor Evan Bieske
Professor Greg Metha

Plenary Speakers

Distinguished Professor Peter Schwerdtfeger
Professor R.J. Dwayne Miller
Professor Natalie Stingelin
Professor Prashant V. Kamat
Professor Rebecca Jockusch

Registration is still available. For more information please visit the conference website.

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PCCP’s newest Associate Editor

PCCP would like to welcome Anouk Rijs as our newest Associate Editor for 2016. 

Anouk Rijs currently holds a position as Assistant Professor in Molecular and Biophysics within the free electron laser laboratory FELIX of the Radboud University (the Netherlands). She has a PhD in physical chemistry from the Free University in Amsterdam. Subsequently, she worked as a post-doctoral researcher for professors Mattanjah de Vries (University of California Santa Barbara) and Wybren Jan Buma (University of Amsterdam). As a NWO-VENI fellow at FOM Institute Rijnhuizen (now DIFFER) she developed novel instrumentation and interfaced this with IR free electron lasers. She is an expert on IR action spectroscopy for the structural characterization and conformation dynamics of peptides and continuously pushes the boundaries of current research in IR action spectroscopy. At Radboud University, she recently has developed a research program on the far-IR/THz spectroscopy to probe soft vibrational motions which are directly related to the secondary structure of peptides and peptide aggregates. Dr. Rijs was co-editor of an edition of Topics in Currents Chemistry (Springer) entitled “Gas-Phase IR Spectroscopy and Structure of Biological Molecules”.

In 2014, she was awarded the Mildred Dresselhaus Guest Professor award for her work in physical chemistry specializing on the investigation of biomolecular systems using IR and THz radiation, and with the FOM Minerva Award 2015 for best physics publication of the last two years by a female lead author.

Dr Rijs says of her appointment:

“I am looking forward to becoming an Associate Editor of PCCP, one of my favorite physical chemistry journals. I really appreciate the PCCP special issues and focus editions. Moreover, I am excited, besides my responsibility for handling submitted articles, to use my knowledge and expertise to drive the scientific direction and content of the journal.”

Read Dr Rijs’ most recent PCCP article here:

Can far-IR action spectroscopy combined with BOMD simulations be conformation selective?
Jérôme Mahé, Sander Jaeqx, Anouk M. Rijs and Marie-Pierre Gaigeot
Phys. Chem. Chem. Phys., 2015, 17, 25905-25914. DOI: 10.1039/C5CP01518A

On behalf of Dr Rijs and the rest of our Editorial Board, we would like to invite you to submit your best work to PCCP.

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Inaugural ECS North West UK Symposium – 10th February 2016

This is the first event of the newly formed ECS North West UK Student Chapter, which was founded with the intention of providing a student organised forum to improve links between researchers in electrochemistry within institutions in the North West of the UK.  

There will be refreshments provided between the two talks, followed by a student poster session, with a poster prize sponsored by PCCP, and wine reception.

Please register here by January 29th. We recommend that attendees to display a poster of their work at the event. Those who wish to do so should select this option when registering. Poster titles should be emailed to the organisers by Wednesday 3rd February.

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Quantum Coherence Effects in Biological Processes – PCCP themed issue

PCCP are pleased to anounce that the Quantum Coherence Effects in Biological Processes themed issue is now online. This issue includes contributions from both experimental and computational scientists working at the forefront of biological systems that require “non-trivial” quantum mechanics. The guest editors are Aurélien de la Lande (CNRS), Vicent Moliner (Jaume I University) and Dennis Salahub (University of Calgary).

Read the Editorial and here a selection of some of the high quality articles though you can access the access the full collection online.

Nuclear quantum tunnelling in enzymatic reactions – an enzymologist’s perspective
Linus O. Johannissen, Sam Hay and Nigel S. Scrutton
Phys. Chem. Chem. Phys., 2015,17, 30775-30782
DOI: 10.1039/C5CP00614G


DFT-based Green’s function pathways model for prediction of bridge-mediated electronic coupling
Laura Berstis and Kim K. Baldridge
Phys. Chem. Chem. Phys., 2015,17, 30842-30853
DOI: 10.1039/C5CP01861G


The influence of active site conformations on the hydride transfer step of the thymidylate synthase reaction mechanism
Katarzyna Świderek, Amnon Kohen and Vicent Moliner
Phys. Chem. Chem. Phys., 2015,17, 30793-30804
DOI: 10.1039/C5CP01239B


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Recent advances in the chemical physics of nanoalloys – PCCP themed issue

PCCP is pleased to announce the publication of the Recent advances in the chemical physics of nanoalloys themed issue.

Alloy nanoparticles (also known as nanoalloys) are multicomponent metallic particles in the 1-100 nm diameter range. Nanoalloys present very complex structures and properties, which crucially depend on their size, composition and chemical ordering, and which can therefore be tailored for specific and industrially relevant applications. These applications range from catalysis, magnetism, optics, to nanomedicine.

This themed collection presents a thorough account of the most exciting current research in nanoalloys, with articles from the most active groups, who are defining the state of the art in the field.  The Guest Editors for this themed collection are Riccardo Ferrando (Università Genova, Italy), Roy L. Johnston (University of Birmingham, UK) and Catherine Louis (UPMC-Paris 6, France).

Below are a selection of some of the high quality articles, and the full collection can be found here.

Orbit and spin resolved magnetic properties of size selected [ConRh]+ and [ConAu]+ nanoalloy clusters
Dennis Dieleman, Matthias Tombers, Lars Peters, Jennifer Meyer, Sergey Peredkov, Jeroen Jalink, Matthias Neeb, Wolfgang Eberhardt, Theo Rasing, Gereon Niedner-Schatteburg and Andrei Kirilyuk
Phys. Chem. Chem. Phys., 2015, 17, 28372-28378. DOI: 10.1039/C5CP01923K


Quasi-combinatorial energy landscapes for nanoalloy structure optimisation
D. Schebarchov and D. J. Wales
Phys. Chem. Chem. Phys., 2015, 17, 28331-28338. DOI: 10.1039/C5CP01198A


A DFT-based genetic algorithm search for AuCu nanoalloy electrocatalysts for CO2 reduction
Steen Lysgaard, Jón S. G. Mýrdal, Heine A. Hansen and Tejs Vegge
Phys. Chem. Chem. Phys., 2015, 17, 28270-28276. DOI: 10.1039/C5CP00298B


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E-WISPOC 16 European Winter School on Physical Organic Chemistry Jan 31 – Feb 5, 2016

PCCP is pleased to support the 2016 edition of the European Winter School on Physical Organic Chemistry (E-WISPOC 2016), due to take place in Bressanone (Italy) on January 31 – February 6, 2016. The School, which is part of the cultural initiatives of the Organic Division of the Italian Chemical Society, is open to PhD students and post-docs and will be held at Gruener Baum Hotel, where lecturers and students will be also accommodated in a friendly environment.

Confirmed lecturers are

  • Francesco Zerbetto – Theoretical and computational chemistry (University of Bologna)
  • Maria Ramos – Computational biochemistry (University of Porto – PT)
  • Maria Minunni – Surface plasmon resonance (University of Firenze)
  • Chris Hunter – Physical organic chemistry and biomolecular interactions (University of Cambridge – UK)
  • Bart Ravoo – Biological and supramolecular system(University of Muenster – DE)
  • Jurrian Huskens – Biomolecular adhesion and tissue engineering (University of Twente – NL)
  • Alessandro Casnati – Bioorganic and supramolecular chemistry (University of Parma)
  • Annemieke Madder – ERC starting grants (University of Ghent – BE)
  • Stuart Cantrill (Chief editor Nature Chemistry)
  • Furio Suggi Liverani (Chief technology officer, Illycaffè S.p.A., Trieste)
  • Zoltan Takats – Ambient mass spectrometry (Imperial College London – UK)
  • Luisa De Cola (ISIS, Strasbourg – FR)

For information visit the E-WISPOC website: www.chimica.unipd.it/wispoc or write to: wispoc.chimica@unipd.it – Fellowships are available for young participants.

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Optical spectroscopy coupled with mass spectrometry methods – PCCP Themed Issue

PCCP is pleased to announce the publication of the Optical spectroscopy coupled with mass spectrometry methods themed issue.  This themed issue reports recent progress in the fast developing field of spectroscopy of ions by means of mass spectrometry coupled with optical spectroscopy, focussing on both the experimental and theoretical aspects of this topic.

The guest editor for this themed issue is Professor Anne Zehnacker (University of Paris-Sud, France).

Below are a selection of articles from the collection which are free to access.  Please visit our publishing platform to view the rest of the themed collection.


Anharmonic simulations of the vibrational spectrum of sulfated compounds: application to the glycosaminoglycan fragment glucosamine 6-sulfate
Loïc Barnes, Baptiste Schindler, Abdul-Rahman Allouche, Daniel Simon, Stéphane Chambert, Jos Oomens and Isabelle Compagnon
Phys. Chem. Chem. Phys., 2015,17, 25705-25713
DOI: 10.1039/C5CP02079D


Microhydrated dihydrogen phosphate clusters probed by gas phase vibrational spectroscopy and first principles calculations
Shou-Tian Sun, Ling Jiang, J.W. Liu, Nadja Heine, Tara I. Yacovitch, Torsten Wende, Knut R. Asmis, Daniel M. Neumark and Zhi-Feng Liu
Phys. Chem. Chem. Phys., 2015,17, 25714-25724
DOI: 10.1039/C5CP02253C


Charge transfer in MOH(H2O)+ (M = Mn, Fe, Co, Ni, Cu, Zn) complexes revealed by vibrational spectroscopy of mass-selected ions
Brett M. Marsh, Jia Zhou and Etienne Garand
Phys. Chem. Chem. Phys., 2015,17, 25786-25792
DOI: 10.1039/C5CP01522G


A pulsed uniform Laval expansion coupled with single photon ionization and mass spectrometric detection for the study of large molecular aggregates
Bernhard Schläppi, Jessica H. Litman, Jorge J. Ferreiro, David Stapfer and Ruth Signorell
Phys. Chem. Chem. Phys., 2015,17, 25761-25771
DOI: 10.1039/C5CP00061K

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Organic Field Effect Transistors – PCCP Themed Issue

PCCP are pleased to announce the publication of the Organic Field Effect Transistors themed issue.  The promise of low cost and flexible transistors has encouraged research groups to explore many avenues and resulted in organic field effect transistors (OFETs) with device efficiencies comparable to amorphous silicon based devices.

This themed issue aims to provide new insights into the underlying physical chemistry of organic field effect transistors (OFETs), providing a better understanding of how and why current devices function.

Such knowledge and understanding will be essential in the quest to further enhance the efficiency of OFETs.

The issue is guest-edited by Zhenan Bao (Stanford University), Antonio Facchetti (Northwestern University), Wenping Hu (Chinese Academy of Sciences), and K. Krishnamoorthy (CSIR-National Chemical Laboratory-Pune).

Below is an example of the high quality work available in the themed collection and if you would like to see more, the full collection can be viewed here.

Organic metal engineering for enhanced field-effect transistor performance
Raphael Pfattner, Concepció Rovira and Marta Mas-Torrent
Phys. Chem. Chem. Phys., 2015,17, 26545-26552
DOI: 10.1039/C4CP03492A


Single-displacement controlled spontaneous electrolysis towards CuTCNQ microribbon electrodes in organic single-crystal transistors
Liangfu He, Zhuoyu Ji, Yonggang Zhen, Jie Liu, Fangxu Yang, Qiang Zhao, Huanli Dong and Wenping Hu
Phys. Chem. Chem. Phys., 2015,17, 26541-26544
DOI: 10.1039/C4CP06064D


Use of heteroaromatic spacers in isoindigo-benzothiadiazole polymers for ambipolar charge transport
Gyoungsik Kim, A-Reum Han, Hae Rang Lee, Joon Hak Oh and Changduk Yang
Phys. Chem. Chem. Phys., 2015,17, 26512-26518
DOI: 10.1039/C4CP01787K

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International Conference on Molecular Energy Transfer iCOMET

PCCP is pleased to anounce its involvement with iCOMET, the International Conference on Molecular Energy Transfer in Complex Systems: From chemical Dynamics to new Technologies which will be held in Chengdu, China from 11th to 15th October 2015.

The scope of the iCOMET conference is summarized by observing that knowledge on interactions between atoms and molecules is vital to our understanding of the nanoworld, which includes everything from combustion to molecular biology. Such interactions are best deciphered by studying energy transfer in dynamical processes. This field has developed by studies of energy transfer of small molecules in the gas-phase. Today, we are striving toward understanding of more complex problems like molecular interactions at surfaces, in the condensed phase, biological molecules and technology applications. Our goal is to obtain an atomic scale understanding of dynamical events controlling complex physico-chemical phenomena. The field is characterized by advanced experimental tools and has demonstrated a close connection with highly sophisticated theoretical analysis.
Topics

Energy Transfer in Inelastic and Reactive Scattering
Energy Transfer in Photoinitiated and Unimolecular Reactions
Energy Transfer at Surfaces and Interfaces
Energy Transfer in Solution and Solid: Clusters, Droplets, and Aerosols
Energy Transfer in Complex and Biological Systems
Energy transfer in ultra-fast dynamics
Energy transfer at ultra-low temperatures
Energy transfer in reactive plasma
Non-adiabatic Effects in Energy Transfer
Laboratory Astrochemistry
Energy Transfer: New vistas and horizons

Prizes

One iCOMET2015 Prize for the Best Oral Presentation and Three Young Investigator iCOMET2015 Best Poster Prizes, consisting of a cash prize and a certificate will be awarded.

PhD Students or Postdoctoral Associates who submitted their PhD thesis to the faculty not earlier than two years before the Conference are eligible for the iCOMET2015 Prize.

Undergraduate, M.S. or Ph.D. Students are eligible for the Young Investigator iCOMET2015 Poster Prizes.

The iCOMET2015 Prize is offered in partnership with PCCP and the Center of Interface Dynamics for Sustainability. The award intends support young researchers with a creative vision to spark the understanding of the nanoworld.

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