Ab initio or Car-Parrinello Molecular Dynamics (CPMD), University of Chicago, 18-20 May 2016

PCCP is pleased to anounce that Ab initio or Car-Parrinello Molecular Dynamics (CPMD) will host its annual conference at the University of Chicago, 18-20 May 2016.

Topics and discussion will include the latest AIMD developments, encompassing electronic structure and sampling advances; AIMD applications in physics, chemistry and materials science; and large scale simulations on high performance architectures.

Partial List of Invited Speakers

  • Alessandro Curioni , IBM, Zurich, Switzerland
  • Roger Rousseau, PNNL, USA
  • Sheng Meng, CAS, Beijing, China
  • Yoshitaka Tateyama, Tsukuba, Japan
  • Annabella Selloni, Princeton University, USA
  • Robert DiStasio, Cornell University, USA
  • Francesco Paesani, UCSD, USA
  • Glenn Martyna, IBM, Yorktown Heights, USA
  • Xinzheng Li, Peking University, China
  • T. Anh Pham, LLNL, USA
  • Alex Gaiduk, UChicago, USA
  • Albert Ardevol, MPIBP, Germany
  • Ursula Roethlisberger, EPFL, Switzerland
  • Rodolphe Vuilleumier, ENS, Paris, France
  • Anders Niklasson (*), LANL, USA
  • Angelos Michaelides UCL, UK
  • Joost VandeVondele, ETHZ, Switzerland
  • Bryan K. Clark, UIUC, USA
  • Ali Alavi, MPI FKF, Stuttgart, Germany
  • Sandro Sorella, SISSA, Italy
  • Michele Ceriotti, EPFL, Switzerland
  • Greg Voth, Uchicago, USA
  • Pratyush Tiwary, Columbia University, USA
  • Davide Donadio, UCD, USA
  • Stefano Baroni, SISSA, Italy
  • (*) to be confirmed

    Please see the webpage for further details.

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    7th International Meeting on Atomic and Molecular Physics and Chemistry, Le Havre, 27 – 30 June 2016

    Green Chemistry are pleased to support the 7th International Meeting on Atomic and Molecular Physics and Chemistry IMAMPC which will take place in Le Havre, France, 27 – 30 June 2016 . The meeting will promote high-quality research carried out by early career scientists, in order to highlight their contributions to the field. Many of the participants will expose their research work for the first time.

    Topics

    • Astrochemistry
    • Chemical reactivity in the gas phase and at the gas/surface interface
    • Collisional energy transfers
    • Electronic structure calculations and spectroscopy of molecules
    • Cold atoms and molecules
    • Macromolecules and aggregates

    Online submission will open on the 1st of January 2016 and close the 1st of May 2016. Please visit the webpage for more information on submitting your abstract.


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    RACI Physical Chemistry 2016 Meeting, February 2-5 2016

    PCCP was pleased to support the 2016 Royal Australian Chemical Institute Physical Chemistry Meeting, 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 the conference was to gather physical chemists from Australia and abroad to discuss their latest research.  The conference featured 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.

    The winners of the PCCP Poster Prizes were as follows;

    Jennifer Morton PhD Student Australian National University Poster Title: Application of Magnetic Circular Dichroism spectroscopy to the study of the OEC in Photosystem II from cyanabacteria

    Michael Scholz, PhD Student University of Melbourne. Poster Title: Collisional activation of ions in a ion mobility-mass spectrometer

    Patrick Tapping, PhD Student University of Adelaide. Poster Title: A Molecular Understanding of Photochemical Upconversation

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    Inaugural ECS North West UK Symposium

    This, the first event of the newly formed ECS North West UK Student Chapter successfully took place on the 9th February 2016.

    It 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. PCCP were pleased to award poster prizes for the event to Matej Velicky from the University of Manchester and Christopher Sole from the University of Liverpool.

    From left to right: Christopher Sole, John Griffin, Matej Velicky and Patrick Unwin

    Inaugural ECS North West UK Symposium

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    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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