PCCP Blog

Issue 44

Ligand stabilization of manganocene dianions – in defiance of the 18-electron rule Monalisa Yadav, Hong Fang, Santanab Giri and Puru Jena Phys. Chem. Chem. Phys., 2019, 21, 24300 DOI:10.1039/C9CP02331C	Highly sensitive optical ratiometric thermometry by exciting Eu3+/Tb3+‘s unusual absorption lines Leipeng Li, Xudong Qi, Feng Qin, Lu Li, Hong Gao, Yangdong Zheng and Zhiguo Zhang Phys. Chem. Chem. Phys., 2019, 21, 24308 DOI:10.1039/C9CP04094C	Two-dimensional NaxSiS as a promising anode material for rechargeable sodium-based batteries: ab initio material design Thi Dung Pham, Huu Duc Luong, Kazunori Sato, Yoji Shibutani and Van An Dinh Phys. Chem. Chem. Phys., 2019, 21, 24326 DOI:10.1039/C9CP03352A	QM/MM simulations of organic phosphorus adsorption at the diaspore–water interface Prasanth B. Ganta, Oliver Kühn and Ashour A. Ahmed Phys. Chem. Chem. Phys., 2019, 21, 24316 DOI:10.1039/C9CP04032C

Issue 43

Low energy (1–19 eV) electron scattering from condensed thymidine (dT) I: absolute vibrational excitation cross sections Lemelin, A. D. Bass, P. Cloutier and L. Sanche Phys. Chem. Chem. Phys., 2019, 21, 23808 DOI:10.1039/C9CP03447A	LuPO4:Yb phosphor with concerted UV and IR thermoluminescent emissions by quantum cutting at high temperatures Justyna Zeler, Eugeniusz Zych and Joanna Jedoń Phys. Chem. Chem. Phys., 2019, 21, 23826 DOI:10.1039/C9CP03169C	Investigation of the properties of nanographene in polymer nanocomposites through molecular simulations: dynamics and anisotropic Brownian motion Anastassia N. Rissanou, Petra Bačová and Vagelis Harmandaris Phys. Chem. Chem. Phys., 2019, 21, 23843 DOI:10.1039/C9CP02074H	Kerr gated Raman spectroscopy of LiPF6 salt and LiPF6-based organic carbonate electrolyte for Li-ion batteries Laura Cabo-Fernandez, Alex R. Neale, Filipe Braga, Igor V. Sazanovich, Robert Kostecki and Laurence J. Hardwick Phys. Chem. Chem. Phys., 2019, 21, 23833 DOI:10.1039/C9CP02430A

Issue 42

Glass polymorphism and liquid–liquid phase transition in aqueous solutions: experiments and computer simulations Johannes Bachler, Philip H. Handle, Nicolas Giovambattista and Thomas Loerting Phys. Chem. Chem. Phys., 2019, 21, 23238 DOI:10.1039/C9CP02953B	Unique reactivity of B in B[Ge9Y3]3 (Y = H, CH3, BO, CN): formation of a Lewis base Naaresh Reddy, Rakesh Parida, R. Inostroza-Rivera, Arindam Chakraborty, Puru Jena and Santanab Giri Phys. Chem. Chem. Phys., 2019, 21, 23301 DOI:10.1039/C9CP04361F	Computational and experimental approach to understanding the structural interplay of self-assembled end-terminated alkanethiolates on gold surfaces Juganta K. Roy, Erick S. Vasquez, Henry P. Pinto, Swati Kumari, Keisha B. Walters and Jerzy Leszczynski Phys. Chem. Chem. Phys., 2019, 21, 23320 DOI:10.1039/C9CP03613J	Externally driven molecular ratchets on a periodic potential surface: a rate equations approach Hongqian Sang, David Abbasi-Pérez, José Manuel Recio and Lev Kantorovich Phys. Chem. Chem. Phys., 2019, 21, 23310 DOI:10.1039/C9CP03478A

Issue 41

Enhancing C–C bond formation by surface strain: a computational investigation for C2 and C3 intermediate formation on strained Cu surfaces Yu-Te Chan, I-Shou Huang and Ming-Kang Tsai Phys. Chem. Chem. Phys., 2019, 21, 22704 DOI:10.1039/C9CP02977J	Conformational dynamics and interfacial interactions of peptide-appended pillar[5]arene water channels in biomimetic membranes Yong Liu and Harish Vashisth Phys. Chem. Chem. Phys., 2019, 21, 22711 DOI:10.1039/C9CP04408F	Factors for the emission enhancement of dimidium in specific media such as in DNA and on a clay surface Ryosuke Nakazato, Keito Sano, Hiroyuki Ichihara, Tamao Ishida, Tetsuya Shimada and Shinsuke Takagi Phys. Chem. Chem. Phys., 2019, 21, 22732 DOI:10.1039/C9CP03285A	The effect of different organic solvents and anion salts on sodium ion storage in cylindrical carbon nanopores S. Khan, A. V. Karatrantos, T. Ohba and Q. Cai Phys. Chem. Chem. Phys., 2019, 21, 22722 DOI:10.1039/C9CP03332G

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.

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:

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

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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.

We are delighted to welcome Chantal Daniel as our newest Physical Chemistry Chemical Physics Associate Editor.

Chantal Daniel, Institute of Chemistry, University of Strasbourg, France

ORCiD  0000-0002-0520-2969

Chantal Daniel is CNRS Research Director at the Institute of Chemistry, University of Strasbourg. She graduated in 1985 with a PhD on transition metal complexes excited states and strong electron correlation. She joined the Institute for Molecular Sciences Okazaki, Japan in 1986 as a JSPS fellow and the IBM Research group in Kingston, USA in 1988 as a Postdoctoral Associate.

Her research in theoretical chemistry is focused on the photophysics and photochemistry of coordination compounds and excited state properties, including quantum dynamics. Using electronic structure theory and vibronic models, the Daniel group simulated ultrafast processes in transition metal complexes used as luminescent probes, electron transfer triggers, DNA intercalators and Photoinduced release Carbonyl Materials.

“I think that PCCP is one of the best publications as meeting point for experimentalists and theoreticians working in fundamental aspects of physical chemistry and chemical physics.”

As a PCCP Associate Editor, Chantal will provide her expertise in the fields of:

• Theory, both electronic structure and dynamics
• Spectroscopy
• Photochemistry and Photophysics
• Molecular based materials

Submit your best work in these areas to Chantal now.

Read Chantal’s latest article in PCCP here:

Excited-states of a rhenium carbonyl diimine complex: solvation model, spin-orbit coupling, and vibrational sampling effects. Sebastian Mai, Hugo Gattuso, Maria Fumanal, Aurora Munoz-Losa, Antonio Monari, Chantal Daniel and Leticia Gonzalez. Phys. Chem. Chem. Phys., 2017, 19, 27240-27250. DOI: 10.1039/C7CP05126C