New PCCP Associate Editor, John Zhang

We are delighted to welcome John Zhang as our newest Physical Chemistry Chemical Physics Associate Editor.

 

John Zhang, New York University Shanghai

ORCiD 0000-0003-4612-1863

John Zhang is professor of chemistry at New York University Shanghai and Director of NYU-ECNU Center for Computational Chemistry at NYU Shanghai. His current research focuses on protein structure and dynamics, fragment quantum chemistry study of biomolecules, polarizable force field, protein-ligand interaction, protein-protein interaction, ab initio molecular dynamics study of biomolecules and computational drug design.

Submit your best work to John now.

Read John’s latest Papers in PCCP here:
BAR-based optimum adaptive sampling regime for variance minimization in alchemical transformation: the nonequilibrium stratification
Xiaohui Wang, Xingzhao Tu, John Z. H. Zhang and Zhaoxi Sun
Phys. Chem. Chem. Phys., 2018,20, 2009-2021. DOI: 10.1039/C7CP07573A

Direct folding simulation of helical proteins using an effective polarizable bond force field
Lili Duan, Phys. Chem. Chem. Phys., 2017,19, 15273-15284. DOI: 10.1039/C7CP02101A

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Ruth Signorell, PCCP Associate Editor, celebrated with 2019 Mildred Dresselhaus Guest Professorship

PCCP are delighted to report that Ruth Signorell, Associate Editor has been awarded Mildred Dresselhaus Guest Professorship.

Ruth Signorell has been Professor at the Department of Chemistry and Applied Biosciences at ETH Zurich since November 2012. Her research group works in the area of spectroscopy of clusters and aerosol particles. The current focus is on photoelectron spectroscopy and optical trapping of single aerosol particles.

 A PCCP Associate Editor since 2016, Ruth considers submissions in her field of expertise: clusters and aerosols experimental physical chemistry.

Submit to Ruth now here.

 

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99th Chemical Society of Japan Annual Meeting – PCCP Prize Winners

The 99th Chemical Society of Japan Annual Meeting took place in Konan University, Japan between the 16th – 19th March 2019.

The Royal Society of Chemistry’s Emma Wilson, Director of Publishing delivered a greeting speech and awarded PCCP Prize Certificates for Outstanding Achievement of Young Scientists in Physical Chemistry and Chemical Physics with committee chair and PCCP Advisory Board member Professor Yasuhiro Iwasawa.

Prizes were awarded to:

1. Dr. Hikaru Kuramochi, Research Scientist RIKEN Center for Advanced Photonics – “Development of ultrafast time-domain Raman spectroscopy using few-cycle pulses and its application to complex molecular systems”

2. Dr. Koji Oohora, Assistant Professor Osaka University, Graduate School of Engineering – “Hemoprotein engineering by chemical modification toward artificial enzyme and biomaterials”

3. Dr. Ken Sakaushi, Senior Researcher, National Institute for Materials Science Center for Green Research on Energy and Environmental Materials – “Two-Dimensional Conjugated Frameworks towards Unveiling Microscopic Energy Storage/Conversion Mechanisms”


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Outstanding Reviewers for Physical Chemistry Chemical Physics in 2018

We would like to highlight the Outstanding Reviewers for Physical Chemistry Chemical Physics (PCCP) in 2018, 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 Attila Bende, National Institute for R&D of Isotopic and Molecular Technologies, ORCID: 0000-0002-5347-1514

Dr Leonardo Bernasconi, University of Pittsburgh, ORCID: 0000-0002-9460-7975

Professor Francesc Illas Riera, Institute of Theoretical and Computational Chemistry (IQTCUB), ORCID: 0000-0003-2104-6123

Dr Vladan Mlinar, School of Engineering, Brown University, ORCID: 0000-0003-0078-3693

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

Dr Aurelien Perera, LPTMC Sorbonne University, ORCID: 0000-0001-9119-6659

Dr Antonio Rizzo, Istituto per I Processi Chimico Fisici (IPCF), CNR

Professor Dennis Salahub, University of Calgary, ORCID: 0000-0002-9848-3762

Dr Ian Shuttleworth, Nottingham Trent University, ORCID: 0000-0001-8655-9718

Dr Héctor Vázquez, Institute of Physics, Academy of Sciences of the Czech Republic, ORCID: 0000-0002-3865-9922

We would also like to thank the PCCP board and the physical chemistry, chemical physics and biophysical 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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Celebrating International Women’s Day: by Anna Krylov

Anna Krylov, PCCP Associate Editor, introduces “Breaking the Barriers” RSC report and shares her views on International Women’s Day and gender equality

March 8, Year 2019:  International women day #108.

“Long gone are the days when women had to fight for the most basic rights, such as making their own financial and medical decisions, voting, or pursuing a degree or a profession of their choice. Yet, the gender equality remains elusive: All fun and rewarding careers remain male dominated, be it science, tech, finance, law, medicine, or entertainment. And within each profession, the representation of women at the top echelons is much lower than at the base of the pyramid. Why so? Professional leadership groups and scientists worldwide are looking for answers and trying to identify and remove the obstacles for the advancement of women.

“The Royal Society of Chemistry has recently published a report on “Breaking the barriers in which the reasons for the leaky pipeline in the UK academia are investigated. Consistently with similar studies, the main finding is that there is no single reason and, consequently, there is no simple solution.

“The report contains a number of recommendations and suggestions to funding agencies, institutions, and professional organizations. Some of them are no-brainers, like lowering the tolerance for harassment, improving the childcare options, and importance of mentoring . But other points raised in the report need to be, in my opinion, carefully considered. For example, the report’s critique of the current academic culture and funding models can be perceived as a suggestion that the expectations of scientific excellence and high productivity need to be lowered for women, which is of course untrue and unproductive.

“What I think we need to focus more on, is to identify what individual female researches can do to advance their own career. And what pitfalls they should try to avoid. An example of such positive and inner-looking write up is the Lean in” book by Sheryl Sandberg. Although I do not agree with all of its content, I find its general spirit empowering and specific advice useful.

“My personal opinion notwithstanding, the studies, discussions, and conversations about many different aspects of gender equality are important for us as a society.”

Find out more about “Breaking the barriers” here:

 

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Anna Krylov, PCCP Associate Editor, celebrated with Mildred Dresselhaus Guest Professorship

PCCP are delighted to report that Anna Krylov, Associate Editor has been awarded Mildred Dresselhaus Guest Professorship.

Researching “molecules and light”, Anna is currently spending her Guest Professorship sabbatical year at Universitat Hamburg.

 

“Hamburg is where theory and experiment together are pushing the frontiers of light science,” she says.

Anna Krylov believes that failures are instrumental to success. Credit: UHH/CUI, Adler

Read more about Anna, her motivations and her sabbatical plans here:

Maximal satisfaction comes from solving the hardest problems

Read more »

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

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

Congratulations to Professor Schaefer, the well-deserving 2019 recipient of the prestigious AIC Gold Medal

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

We are delighted to introduce Professor David Rueda as Physical Chemistry Chemical Physics’ new Editorial Board Chair

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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Quantum effects in complex systems: Faraday Discussion

We are delighted to announce that Quantum effects in complex systems will be held in Coventry, United Kingdom on 11 – 13 September 2019.

Nuclear quantum effects such as zero-point energy conservation, tunneling, non-adiabaticity and coherence play an important role in many complex chemical systems of technological and biological importance. Zero-point energy differences are key to understanding the experimentally-observed differences in the thermodynamic properties of normal and heavy water, while both theoretical and experimental work has highlighted the role of quantum tunnelling in enzyme-catalyzed hydrogen transfer reactions. Photochemical reactions, involving multiple potential energy surfaces, are implicitly quantum-mechanical in nature, while recent spectroscopic investigations are providing new insight into the role of quantum coherence in the efficient energy transfer processes observed in photosynthetic centers.

The challenge of understanding nuclear quantum effects in complex, many-particle systems has in recent years led to rapid growth in the development of new theoretical and experimental tools aimed at providing an atomic-level view of quantum effects. New simulation methods, such as centroid molecular dynamics, ring-polymer molecular dynamics and the linearized semi-classical initial value representation provide computationally-efficient routes to calculating quantum-dynamical properties in complex systems, while new experimental methods such as time-resolved 2-dimensional spectroscopy provide increasingly sophisticated insights into the subtle role of quantum coherence in system sizes that reach into the realms of biological complexes and conjugated polymers.

These coupled developments in both theory and experiment will undoubtedly lead to new insights into chemical processes in which quantum effects play an important role, including:

  • Biological and artificial photosynthesis
  • Hydrogen storage materials
  • Proton transfer in fuel cell materials
  • Animal magnetoreception
  • Tunnelling in enzyme-catalyzed reactions
  • Chemical reactivity at low temperatures
  • Electron transport in organic polymers

Given the rapid rate of development and broad application domains, the principal aim of this Faraday Discussion is to provide a snapshot of the current theoretical and experimental state-of-the-art in methods designed to interrogate and rationalize the role of quantum-mechanical effects in complex systems; simultaneously, this meeting will act as a new forum to discuss ideas which span the experimental/theoretical domains.

For more information, please visit the event web page.

Submit an oral/paper abstract by 3 December 2018! The poster abstract deadline is 1 July 2019.

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