PCCP Blog

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

We are delighted to welcome Ron Naaman as our newest Physical Chemistry Chemical Physics Associate Editor.

Ron Naaman, Weizmann Institute of Science, Israel

Born in Israel, Prof. Ron Naaman earned his BSc in 1973 from Ben-Gurion University of the Negev, and his PhD in 1978 from the Weizmann Institute of Science. He worked as a postdoctoral researcher at Stanford University in California, and spent a year in the Department of Chemistry at Harvard University. In 1981, Prof. Naaman joined the Weizmann Institute. From 1989-1995, Ron chaired the Institute’s Chemical Services Unit and from 1995-2000, he headed the Department of Chemical Physics. From 2008-2010, Prof. Naaman was the Chair of the Scientific Council at the Institute. Prof. Naaman is the incumbent of the Aryeh and Mintzi Katzman Professorial Chair.

His research focusses on studying interactions of electrons and their spin with organic and bio-related molecules.

As a PCCP Associate Editor, Ron will provide his expertise in the fields of:

• Electron-molecule interactions
• Organic-inorganic interfaces
• Spintronics
• Molecular electronics
• Organic electronics
• Photovoltaic devices
• Electron transfer

Submit your best work in these areas to Ron now.

Read Ron’s latest article in PCCP here:

Bacteriorhodopsin based non-magnetic spin filters for biomolecular spintronics. Vaibhav Varade, Tal Markus, Kiran Vankayala, Noga Friedman, Mordechai Sheves, David H. Waldeck and Ron Naaman. Phys. Chem. Chem. Phys., 2018, 20, 1091-1097. DOI: 10.1039/C&CP06771B

The International Conference on Physical Chemistry and Functional materials (PCFM’18) will be held in Elazığ, Turkey, between 19–21 June 2018.

With a theme of ‘Physical Chemistry and Functional Materials’, the PCFM 2018 conference features three days of scientific sessions, keynote & invited lectures, oral and poster communications, as well as exceptional networking opportunities, an exhibition and a unique social programme. The PCFM 2018 conference reflects the outstanding research being done in Europe and around the world by bringing together scientists from different countries and professional backgrounds to exchange ideas, advance knowledge and discuss key issues for physical chemistry and material science.

Physical Chemistry Chemical Physics (PCCP) is delighted to be supporting the meeting and provide three poster prizes.

Register now!

The 2018 Joint ICTP-IAEA School and Workshop on Fundamental Methods for Atomic, Molecular and Materials Properties in Plasma Environments was held at ICTP in Trieste, Italy, from 16 – 20 April 2018. Six Physical Chemistry Chemical Physics poster prizes were awarded.

First prize was awarded to Marta Patricia Alejandra Mendez for her contribution “Inelastic collision calculations of heavy targets”.

Joint second prize was awarded to Szabolcs Goger for “Theoretical studies on the dynamics of the HO + HBr → H2O + Br reaction” and Francisco Ramirez for “Real time electron dynamics using TDDFT”.

Joint third prize was awarded to Jerome Deprince for “Plasma environment effects on K-lines of astrophysical interest”, Chuanguo Zhang for “Long-term evolution of cascades in bcc tungsten: effects of size distribution of interstitial clusters” and Suvam Singh for “Electron and positron induced scattering from propene”.

Congratulations to the awardees!

We are delighted to announce the winner of the PCCP Tulip2018 award that was given at the Tulip VII Summer School on Modern Developments in Spectroscopy, 3–6 April 2018 in Noordwijk, the Netherlands.  The winner for the best presentation was Meissa Diouf of the Free University Amsterdam with a poster on HIGH-RESOLUTION CARS STUDY OF THE FUNDAMENTAL VIBRATION IN T2 AND DT. The winner received a certificate and a cash prize.

Pictured (left to right): Prof. Wybren Jan Buma (co-chair of the Tulip Summer School), Meissa Diouf (PCCP Poster prize winner for best presentation), Prof. Ivan Powis (lecturer at Tulip2018 and presenting the award on behalf of the committee of all 6 Tulip lecturers) and Dr. Maurice Janssen (co-chair of the Tulip Summer School).

Congratulations to Meissa Diouf!

The Theoretical Chemistry Group of the Royal Society of Chemistry is pleased to announce the TCG conference 2018, which will be held at the University of Sheffield between 16 – 18 July.

The meeting will cover a broad spectrum of theoretical and computational chemistry, including talks by leading international and UK scientists. It will also incorporate the TCG Graduate Student Meeting, where final-year graduate students compete for the Coulson prize for the best graduate student talk.

Confirmed speakers:

• Christine Mottet (Centre Interdisciplinaire de Nanoscience de Marseille, France)
• Karen Johnston (University of Strathclyde, UK)
• Paul Popelier (The University of Manchester, UK)
• Daniel T. Crawford (Virginia Tech, USA)
• Marie-Pierre Gaigeot (University of Evry, France)

For more information, please visit the conference web page.

Physical Chemistry Chemical Physics (PCCP) is pleased to support the meeting and will provide a prize for the best graduate student talk.

The deadline for registration is 8 June. The deadlines for talk and poster abstracts are 18 May and 1 June, respectively.

We are delighted to announce that Understanding and Reconstructing Biointerfaces with 3D Soft Nanolithography will be held in London, United Kingdom on 3 – 5 July 2019.

Recently, groups from different fields have been making significant advances in creating the printing tools, chemical reactions, and analytical approaches for developing and studying 3D nanostructures composed of glycans and glycomimetics. This Faraday Discussion aims to bring these communities together in a single symposium to create a new language for approaching the challenge of carbohydrate-based biointerfaces ranging from researchers who focus entirely on printing tools, surface chemistry, binding thermodynamics, and glycobiology, and others whose nascent efforts to combine these are leading to groundbreaking new materials and a revolutionary understanding of these unconventional surface interactions, where multivalency and cooperativity have an outsized role. This symposium will show how chemistry, particularly the combination of physical and organic chemistry, will continue to drive advances in the field, and provide new approaches to understanding, and in turn, creating biomimetic materials with precisely controlled nanoscale structure in three dimensions.

The themes of this Faraday Discussion will be:

• Multidimensional Micro- and Nano-printing Technologies
• Preparation of Multivalent Glycan Micro- and Nano-Arrays
• Glycan Interactions on Glycocalyx Mimetic Surfaces
• New Directions in Surface Functionalization and Characterization

For more information, please visit the event web page.