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Challenges in spectroscopy: accuracy vs interpretation from isolated molecules to condensed phases themed collection now online

27 Feb 2019

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Challenges in spectroscopy: accuracy vs interpretation from isolated molecules to condensed phases is now online and free to access until 15 April 2019.

Guest-edited by Cristina Puzzarini (Università di Bologna), Maria J. Ramos (Universidade do Porto) and Maria Pilar de Lara-Castells (CSIC Madrid), the special issue is a collection of the latest research outcomes in the modelling of spectroscopic properties of chemical systems spanning from isolated molecules to condensed phases, with particular focus on accuracy and interpretative capabilities of computational methodologies and the interplay of experiment and theory.

It includes:

Editorial
Challenges in spectroscopy: accuracy versus interpretation from isolated molecules to condensed phases
Cristina Puzzarini, Maria Pilar de Lara-Castells and Maria J. Ramos
Phys. Chem. Chem. Phys., 2019, 21, 3395-3396. DOI: 10.1039/C9CP90025J

Perspective
Quantum approaches to vibrational dynamics and spectroscopy: is ease of interpretation sacrificed as rigor increases?
Chen Qu and Joel M. Bowman
Phys. Chem. Chem. Phys., 2019, 21, 3397-3413. DOI: 10.1039/C8CP04990D

Perspective
On the prediction of core level binding energies in molecules, surfaces and solids
Francesc Viñes, Carmen Sousa and Francesc Illas
Phys. Chem. Chem. Phys., 2018, 20, 8403-8410. DOI: 10.1039/C7CP08503F

Paper
Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene
Alexander K. Lemmens, Sébastien Gruet, Amanda L. Steber, Jens Antony, Stefan Grimme, Melanie Schnell and Anouk M. Rijs
Phys. Chem. Chem. Phys., 2019, 21, 3414-3422. DOI: 10.1039/C8CP04480E

Paper
Rovibrational quantum dynamics of the vinyl radical and its deuterated isotopologues
Jan Šmydke, Csaba Fábri, János Sarka and Attila G. Császár
Phys. Chem. Chem. Phys., 2019, 21, 3453-3472. DOI: 10.1039/C8CP04672G

Paper
Theoretical insight into joint photodynamic action of a gold(I) complex and a BODIPY chromophore for singlet oxygen generation
Bruna C. De Simone, Gloria Mazzone, Wichien Sang-aroon, Tiziana Marino, Nino Russo and Emilia Sicilia
Phys. Chem. Chem. Phys., 2019, 21, 3446-3452. DOI: 10.1039/C8CP04848G

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PCCP Associate Editor Henry F. Schaefer III awarded American Institute of Chemists Gold Award

15 Jan 2019

First presented by the American Institute of Chemists (AIC) in 1926, the Gold Medal is the AIC’s highest
award. It recognizes service to the science of chemistry and to the profession of chemistry or chemical engineering in the United States. Previous winners include a number of Nobel laureates Glenn T. Seaborg and Herbert C. Brown, as well as other renowned researchers and scientists representing the many facets of the world of chemistry. Recent medalists include Ronald Breslow, Jacqueline Barton, Chad Mirkin, Stephen Lippard and Gerald Meyer.

PCCP is delighted to learn that Associate Editor Henry F. Schaefer III has been selected to receive the 2019 American Institute of Chemists Gold Medal.

Professor Henry F. Schaefer III is currently Graham Perdue Professor of Chemistry and Director of the Center for Computational Quantum Chemistry at the University of Georgia, USA. His research involves the use of state-of-the-art computational hardware and theoretical methods to solve important problems in molecular quantum mechanics.

Read his recent research:

Paper
The reaction of alkyl hydropersulfides (RSSH, R = CH₃ and ^tBu) with H₂S in the gas phase and in aqueous solution
Linxing Zhang, Xinhao Zhang, Yun-Dong Wu, Yaoming Xie, Jon M. Fukuto and Henry F. Schaefer
Phys. Chem. Chem. Phys., 2019, Advance Article. DOI: 10.1039/C8CP05503C

Paper
The bismuth tetramer Bi₄: the ν₃ key to experimental observation
Mitchell E. Lahm, Preston R. Hoobler, Justin M. Turney, Kirk A. Peterson and Henry F. Schaefer
Phys. Chem. Chem. Phys., 2018, 20, 21881-21889. DOI: 10.1039/C8CP03529F

Paper
Vibrational frequencies, structures, and energetics of the highly challenging alkali metal trifluorides MF₃ (M = Li, Na, K, Rb, and Cs)
Zhi Sun and Henry F. Schaefer
Phys. Chem. Chem. Phys., 2018, 20, 18986-18994. DOI: 10.1039/C8CP03434F

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Introducing PCCP’s new Editorial Board Chair David Rueda

02 Jan 2019

David Rueda, Imperial College London, UK

Having served on the Physical Chemistry Chemical Physics (PCCP) Editorial Board as Deputy Chair, David looks forward to his new role as Editorial Board Chair.

“It’s an honour to Chair the Editorial Board of Physical Chemistry Chemical Physics in 2019.

“In this new role, I look forward to assisting the Editorial Board to maintain the high-quality standards of our journal.”

Submit your best physical chemistry, chemical physics and biophysical chemistry research today.

David’s research involves the development of quantitative single-molecule approaches to investigate the interactions between proteins and nucleic acids to elucidate the mechanism of complex biochemical reactions.

Find out more about David here or read his recent PCCP article:

Paper
Reduced structural flexibility for an exonuclease deficient DNA polymerase III mutant
Hailey L. Gahlon, Alice R. Walker, G. Andrés Cisneros, Meindert H. Lamers and David S. Rueda
Phys. Chem. Chem. Phys., 2018, 20, 26892-26902. DOI: 10.1039/C8CP04112A

David has selected some of the most outstanding physical chemistry and chemical physics research from the past year to share with you. Read them now for free until the end of March 2019:

Paper
Consequences of Mg²⁺ binding on the geometry and stability of RNA base pairs
Antarip Halder, Rohit Roy, Dhananjay Bhattacharyya and Abhijit Mitra
Phys. Chem. Chem. Phys., 2018, 20, 21934-21948. DOI: 10.1039/C8CP03602K

Paper
Conformational changes of DNA induced by a trans-azobenzene derivative via non-covalent interactions
Hong Zhang, Haohao Fu, Xueguang Shao, Christophe Chipot, Antonio Monari, François Dehez and Wensheng Cai
Phys. Chem. Chem. Phys., 2018, 20, 22645-22651. DOI: 10.1039/C8CP03836H

Paper
Turn-off mode fluorescent norbornadiene-based photoswitches
Behabitu Ergette Tebikachew, Fredrik Edhborg, Nina Kann, Bo Albinsson and Kasper Moth-Poulsen
Phys. Chem. Chem. Phys., 2018, 20, 23195-23201. DOI: 10.1039/C8CP04329A

To keep up to date the latest physical chemistry and chemical physics research and other journal news, sign up to the e-alerts.

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2018 PCCP Emerging Investigator Lectureship: awarded to Professor Debashree Ghosh

05 Sep 2018

Nominations were open to all and were made by leading researchers from around the world. The nominee list was shortlisted by the Editorial Board prior to the Fall PCCP Editorial Board meeting, at which, Professor Debashree Ghosh (Indian Association for the Cultivation of Science) was selected as the 2018 recipient.

Professor Ghosh develops and applies accurate quantum chemical methods to understand the interaction between light and coupled bio-chromophores. Electronic structure theory gives us unique tools to understand the energy states of the chromophores and their coupling to each other and therefore, gives us a glimpse into their photochemistry and photo-dynamics.

As part of the Lectureship, Professor Ghosh will be awarded a travel bursary of £1000 to attend and present at a leading international event in 2019, where she will be presented her Lectureship award. Professor Ghosh has also been invited to contribute a Perspective article to PCCP.

Many congratulations to Professor Ghosh on behalf of the PCCP Ownership Societies and Editorial Board.

Nominations for the 2019 PCCP Emerging Investigator Lectureship will open next summer, keep up to date with latest journal news on the blog, Twitter, newsletter and e-TOC alerts.

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Celebrating 20 years of society collaboration in physical chemistry and chemical physics

02 Aug 2018

We are proud to announce that PCCP is holding a symposium at the 7th EuCheMS Chemistry Congress on Monday 27th August entitled: “Celebrating 20 years of society collaboration in physical chemistry and chemical physics”. Join us at this special one-day symposium to mark volume 20 of PCCP being published, which aims to celebrate and encourage collaboration between nations across the physical chemistry and chemical physics community.

This unique event will feature scientific talks from distinguished PCCP Editorial Board members and the recipient of the 2017 PCCP Emerging Investigator Lectureship, Professor Ryan Steele (University of Utah), covering a variety of topics that reflect journal’s broad scope. The symposium also includes a panel discussion, led by the Chair of the PCCP Ownership Board, Dr Lene Hviid (Shell) on the importance and value of collaboration in the physical chemistry community for the benefit of research and individual careers.

The symposium will be led by Professor Seong Keun Kim, the Chair of PCCP and Dr Katie Lim, PCCP Executive Editor.

Confirmed speakers include:

Professor Kiyotaka Asakura (Institute for Catalysis, Hokkaido University)
“The sensitivity and resolution development of X-ray spectroscopy – smaller, faster, thinner and sparser samples”
Professor Piero Baglioni (University of Florence)
“Polymer hydrogel networks and complex fluid for the conservation of modern and contemporary art”
Professor Luis Bañares (Universidad Complutense de Madrid)
“Molecules under strong laser fields: Shaping ultrafast photodissociation dynamics and stereodynamics”
Professor Anna Krylov (University of Southern California)
“Collaboration between theory and experiment in physical chemistry and chemical physics: The whole is larger than the sum of the parts”
Dr Anouk Rijs (Radboud University)
“Peptide self-assembly; one non-covalent interaction at a time”
Professor David Rueda (Imperial College London)
“How Cas9 Finds Off-Targets”
Professor Henry Schaefer (University of Georgia)
“Some Chemistry Involving Hypervalent Iodine”
Professor Ryan Steele (The University of Utah)
“2017 PCCP Lectureship – From Electrons to Molecular Vibrations … and Back”

Join us at the the Arena and Convention Centre Liverpool (ACC Liverpool) on Monday, 27th August for this special event. For more information, see the Full Programme.

The European Association for Chemical and Molecular Sciences (EuCheMS) is holding its 7th Chemistry Congress in Liverpool, United Kingdom on 26th – 30th August 2018. The Congress is an internationally respected, large-scale event for the chemical sciences.

For more information about this exciting conference, please visit the conference web page.

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Recent Appointees in Physical Chemistry (RAPC) 2018

25 Jul 2018

Recent Appointees in Physical Chemistry (RAPC) 2018

20-22 August 2018, University of Birmingham, UK.

Registration closes on 06^th August 2018

RAPC provides an important forum bringing together early-career researchers and academics appointed in the last 5-years. Established colleagues will share their experiences on becoming a research leader covering topics such as the funding landscape, innovation in teaching, public engagement, publishing and commercialisation will also be covered. Dr Steven Lee (University of Cambridge) will present his Marlow Award<http://www.rsc.org/ScienceAndTechnology/Awards/MarlowAward/2017-winner.asp> winning work on single molecule fluorescence microscopy. Conference delegates are invited to present an overview of their research via oral and poster presentations. The social programme comprises of conference dinner and numerous networking opportunities.

Registration is £100 and will cover registration, accommodation, the conference dinner and meals throughout the conference.

Don’t miss this chance to build your network and to present your research. Please submit your abstract by 31^st July via following link: https://www.birmingham.ac.uk/schools/chemistry/news/events/2018/recent-appointees-physical-chemistry-2018.aspx.

For any queries, please contact Dr Ruchi Gupta (r.gupta.3@bham.ac.uk).

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Changes to PCCP Communication articles

26 Jun 2018

PCCP Communications are urgent reports of highly original and significant work likely to have a high impact on the community and of such importance that rapid publication is justified.

We are making some changes to the format of PCCP Communications to ensure they are succinctly communicating the most urgent research.

From 1st August 2018, all Communications articles submitted to PCCP must:

Not exceed 4 printed journal pages
Be submitted on a Communications template
Include 4 or fewer figures including tables
Be submitted with a short statement justifying why the work merits urgent publication as a Communication

PCCP Communications are:

given priority treatment
fast-tracked through the publication process
appear prominently at the front of the journal in a dedicated Communications section ensuring rapid exposure

Submit your most urgent work as a Communication here now!

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Open for Nominations: 2018 PCCP Emerging Investigator Lectureship

17 May 2018

Lectureship details
Recognizing and supporting the significant contribution of early career researchers in physical chemistry, chemical physics and biophysical chemistry, the lectureship is a platform for an early career physical chemist to showcase their research to the wider scientific community.

The recipient will receive £1000 to cover travel and accommodation costs to attend and present at a leading international meeting hosted by a PCCP Owner society. The recipient will also be invited to contribute a Perspective article to PCCP.

Launched with great success in 2016, previous winner’s include:

Dr David Glowacki, University of Bristol (2016 winner) and

Professor Ryan P. Steele, University of Utah (2017 winner).

Read a selection of their work in the PCCP Emerging Investigator Lectureship Themed Collection.

Eligibility
To be eligible for the lectureship, candidates must:
• Have completed their PhD
• Be actively pursuing an independent research career within physical chemistry, chemical physics or biophysical chemistry.
• Be at an early stage of their independent career (typically this will be within 10 years of completing their PhD, but appropriate consideration will be given to those who have taken a career break or followed a different study path).

Selection criteria, nomination and judging process
•    Nominations must be made via email to pccp-rsc@rsc.org using the PCCP Emerging Investigator Lectureship nomination form and a letter of recommendation.
•    Individuals cannot nominate themselves for consideration.
•    Selection will be made by the PCCP Editorial Board at the 2018 PCCP Editorial Board meeting.
•    The winner will be selected based on their nomination, with due consideration given to the letter of recommendation, candidate biography, research achievements, previous PCCP publications and overall publication history.

Submit a nomination
To be considered for the 2018 Lectureship, the following must be sent to the Editorial Office
• A letter of recommendation
• A complete nomination form

Submission deadline: 20th June 2018

Download nomination form

Submit nomination with letter of recommendation

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Gordon F. Kirkbright Bursary Award, 2019

09 May 2018

The Gordon F. Kirkbright bursary award is a prestigious annual award that assists a promising early career scientist of any nation to attend a recognised scientific meeting or visit a place of learning. (We define early career as being either a student, or an employee in a non-tenured academic post or in industry, within 7 years of award of PhD excluding career breaks).

The fund for this bursary was established in 1985 as a memorial to Professor Gordon Kirkbright in recognition of his contributions to analytical spectroscopy and to science in general. Although the fund is administered by the Association of British Spectroscopists (ABS) Trust, the award is not restricted to spectroscopists, but is open to all involved with or utilising analytical science-based techniques.

Applications are invited for the 2019 Gordon Kirkbright Bursary.

An Application Form can be downloaded from:

www.abstrust.org/kirkirkbright-bursary-award-application-form

or for further information visit:

www.abstrust.org or contact abstrustuk@gmail.com

The closing date for entries is 30 November 2018.

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Outstanding Reviewers for Physical Chemistry Chemical Physics in 2017

22 Mar 2018

We would like to highlight the Outstanding Reviewers for Physical Chemistry Chemical Physics in 2017, as selected by the editorial team, for their significant contribution to the journal. The reviewers have been chosen based on the number, timeliness and quality of the reports completed over the last 12 months.

We would like to say a big thank you to those individuals listed here as well as to all of the reviewers that have supported the journal. Each Outstanding Reviewer will receive a certificate to give recognition for their significant contribution.

Dr Leonardo Bernasconi, STFC Rutherford Appleton Laboratory, ORCID: 0000-0002-9460-7975

Dr Gunther Brunklaus, University of Münster, ORCID: 0000-0003-0030-1383

Dr Sergei Manzhos, National University of Singapore, ORCID: 0000-0001-8172-7903

Dr Karolina Milowska, University of Cambridge, ORCID: 0000-0002-1765-759X

Dr Isao Ohkubo, National Institute for Materials Science (NIMS), ORCID: 0000-0002-4187-0112

Dr Aurelien Perera, Université Pierre et Marie CURIE, ORCID: 0000-0001-9119-6659

Professor Antonio Rizzo, Consiglio Nazionale Delle Ricerche – Area della Ricerca di Pisa, ORCID: 0000-0003-3037-5906

Dr Keisuke Takahashi, National Institute for Materials Science (NIMS), ORCID: 0000-0002-9328-1694

Professor Leonidas Tsetseris, National Technical University of Athens, ORCID: 0000-0002-0330-0813

Dr Hai Xiao, California Institute of Technology, ORCID: 0000-0001-9399-1584

We would also like to thank the Physical Chemistry Chemical Physics board and the physical chemistry community for their continued support of the journal, as authors, reviewers and readers.

If you would like to become a reviewer for our journal, just email us with details of your research interests and an up-to-date CV or résumé. You can find more details in our author and reviewer resource centre

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