PCCP Blog

Announcing our new PCCP Editorial Board Members

We are delighted to announce that Prof. Elise Dumont (Université Côte d’Azur, France), Prof. German Sastre (Instituto de Tecnología Química UPV-CSIC, Spain), Prof. Giuseppe Graziano (University of Sannio, Italy) and Prof. Svein Sunde (NTNU, Norway) have been appointed as Associate Editors for PCCP.

Learn more about our new Associate Editors below:

Elise Dumont is Distinguished Professor at the Department of Chemistry (EUR Spectrum) of the University Côte d’Azur since 2022 and a junior member of the Institute Universitaire de France, with research interests in DNA structure and photochemistry, protein-ligand association, and supramolecular interactions. She graduated from the Department of Chemistry of the Ecole Normale Supérieure de Paris in 2003 and obtained her PhD thesis in 2006 from Sorbonne Université with an initial background in quantum chemistry applications to organic chemistry (DFT).

She is active in the field of computational (bio)chemistry with methods ranging from docking to all-atom and QM/MM(-MD) simulations to probe structures and obtain spectroscopic signatures (IR, CD, NMR, UV/Vis) which can be compared to experiments. She also relies on biased simulations to probe rare events such as DNA-histone contacts within nucleosome core particles.

Read Elise’s recent work:

One touch is all it takes: the supramolecular interaction between ubiquitin and lanthanide complexes revisited by paramagnetic NMR and molecular dynamics

Phys. Chem. Chem. Phys., 2024,26, 14573-14581. DOI: 10.1039/D4CP00463A

Probing the dynamical interaction of the para-sulfonato-calix[4]arene with an antifungal protein

Phys. Chem. Chem. Phys., 2023,25, 18067-18074. DOI: 10.1039/D3CP01202F

German Sastre is, since 2008, Research Scientist at Instituto de Tecnología Quimica (Valencia, Spain), and belongs to the Spanish High Research Council. He studied Physics and Chemistry at the University of Valencia where he graduated in Chemistry in 1990 and later completed a PhD in Chemistry followed by a postdoc at Davy-Faraday Research Laboratory (London) in the group of Prof. Richard Catlow. He has been fellow visitor at Imperial College (London), University College London, University of Perth (Australia), Tottori University (Japan). He is member of the Structure Commission of the International Zeolite Association.

He has published topics on physical chemistry such as: Catalysis and Separation; Quantum Chemistry; Computational Methods; and Microporous Materials. Most of his publications deal with zeolites and metal-organic frameworks, but he is also interested in soft-matter topics such as ligand-receptor drug-protein interactions.

Read German’s recent work:

Healing double vacancy defects on graphene: reconstruction by C₂ adsorption

Phys. Chem. Chem. Phys., 2023,25, 10759-10768. DOI: 10.1039/D2CP05233D

Computational elucidation of the aging time effect on zeolite synthesis selectivity in the presence of water and diquaternary ammonium iodide

Phys. Chem. Chem. Phys., 2021,23, 21240-21248. DOI: 10.1039/D1CP01921J

Giuseppe Graziano has been full professor of Physical Chemistry at the Department of Science and Technology of the University of Sannio since November 2017. He obtained a degree in Industrial Chemistry with honours from the University of Milan in 1990 and his PhD in Chemistry from the University of Naples Federico II, June 1994. From July 1996 to October 2001, he was a researcher in Physical Chemistry at the Faculty of Science of the University of Sannio. From November 2001 to October 2017, he was associate professor of Physical Chemistry at the Faculty of Science of the University of Sannio. After positions as president of the degree course in Biotechnology of the Faculty of Science (2004-2013) and delegate of the Rector to Teaching (2019-2025), he is now the director of the Department of Science and Technology for the three-year academic period 2025/2028.

He is active in the field of thermodynamics and statistical thermodynamics of hydration and solvation processes, and in the field of conformational stability of globular proteins.

Read Giuseppe’s recent work:

Can the roles of polar and non-polar moieties be reversed in non-polar solvents?

Phys. Chem. Chem. Phys., 2020,22, 25848-25858. DOI: 10.1039/D0CP02948C

Why small proteins tend to have high denaturation temperatures

Phys. Chem. Chem. Phys., 2020,22, 16258-16266. DOI: 10.1039/D0CP01910K

Svein Sunde is Professor of Electrochemistry at the Department of Materials Science and Engineering at the Norwegian University of Science and Technology (NTNU) in Norway. He received the Dr. ing. degree at the Norwegian Institute of Technology in 1991 and the Dr. Techn. degree at NTNU in 2000. He worked as a research scientist in SINTEF from 1991 till 1995, as a visiting scientist at Risø National Laboratory in Denmark in 1996, and then as a research scientist at the OECD Halden Reactor Project/Institute for Energy Technology from 1997 till 2004. After this he returned to NTNU as a professor in 2005, where he now teaches electrochemistry.

Svein’s current research interests include electrocatalysis, water electrolysis, and mathematical modelling of electrochemical systems.

Read Svein’s recent work:

An in situ XAS study of high surface-area IrO₂ produced by the polymeric precursor synthesis

Phys. Chem. Chem. Phys., 2020,22, 18868-18881. DOI: 10.1039/D0CP00217H

Strategies for the analysis of the elemental metal fraction of Ir and Ru oxides via XRD, XANES, and EXAFS

Phys. Chem. Chem. Phys., 2019,21, 12217-12230. DOI: 10.1039/C9CP01758E

Elise, German, Giuseppe and Svein join the Editorial Board of PCCP as Associate Editors, working with the existing board members to help shape the future of PCCP. We welcome them to the Board, and they look forward to receiving your submissions.

We are delighted to announce that Prof. Lars Goerigk (The University of Melbourne, Australia) and Prof. Spiridoula Matsika (Temple University, USA) have been appointed as Associate Editors for PCCP.

Lars Goerigk

Lars Goerigk is an Associate Professor in Theoretical and Computational Quantum Chemistry at The University of Melbourne. He obtained his PhD in the group of Prof. Stefan Grimme at The University of Münster, Germany in 2011. He then moved to Australia to work with Prof. Jeffrey Reimers at The University of Sydney and in 2014, he became an independent group leader at The University of Melbourne thanks to a Discovery Early Career Researcher Award (Australian Research Council).

Lars is a recipient of a 2019 Le Fèvre Medal (Australian Academy of Science), a 2020 Rennie Memorial Medal (Royal Australian Chemical Institute), and the 2022 Pople Medal (Asia-Pacific Association of Theoretical and Computational Chemists).

His work primarily focusses on Density Functional Theory (DFT) for electronic ground and excited states, including method development, the treatment of noncovalent interactions, and making the DFT ‘zoo’ more accessible to method users. His collaborations with experimentalists involve the design of molecular switches, fluorescent sensors, and other materials.

Read some of Lars’s recent work here:

The role of conformational heterogeneity in the excited state dynamics of linked diketopyrrolopyrrole dimers

Siobhan J. Bradley, Ming Chi, Jonathan M. White, Christopher R. Hall, Lars Goerigk, Trevor A. Smith and Kenneth P. Ghiggino

Phys. Chem. Chem. Phys., 2021, 23, 9357-9364, DOI: doi.org/10.1039/D1CP00541C

The one-electron self-interaction error in 74 density functional approximations: a case study on hydrogenic mono- and dinuclear systems

Dale R. Lonsdale and Lars Goerigk, DOI: doi.org/10.1039/D0CP01275K

Phys. Chem. Chem. Phys., 2020, 22, 15805-15830

Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?

Nisha Mehta, Marcos Casanova-Páez and Lars Goerigk

Phys. Chem. Chem. Phys., 2018, 20, 23175-23194, DOI: doi.org/10.1039/C8CP03852J

Spiridoula Matsika

Spiridoula Matsika is a Professor of Chemistry at Temple University. She received a B.Sc. in Chemistry from the National and Kapodistrian University of Athens, Greece in 1994, and a Ph.D. in Chemical Physics from The Ohio State University in 2000. After completing her Ph.D. she spent three years as a postdoctoral fellow at Johns Hopkins University. She joined Temple University in Philadelphia in 2003 where she has been since then.

Her research interests focus on the theoretical description of electronically excited states, nonadiabatic dynamics, and conical intersections in molecular systems. She is particularly interested in photophysics and photochemistry of molecular systems, and in electron driven processes.

Read some of Spiridoula’s recent work here:

Stable excited dication: trapping on the S1 state of formaldehyde dication after strong field ionization

Vaibhav Singh, Chuan Cheng, Thomas Weinacht and Spiridoula Matsika

Phys. Chem. Chem. Phys., 2022, 24, 20701-20708, DOI: doi.org/10.1039/D2CP02604J

Electron-induced origins of prebiotic building blocks of sugars: mechanism of self-reactions of a methanol anion dimer

Tolga N. V. Karsili, Mark A. Fennimorea and Spiridoula Matsika

Phys. Chem. Chem. Phys., 2018, 20, 12599-12607, DOI: doi.org/10.1039/C8CP00148K

Mechanisms of H and CO loss from the uracil nucleobase following low energy electron irradiation

Mark A. Fennimore, Tolga N. V. Karsili and Spiridoula Matsika

Phys. Chem. Chem. Phys., 2017, 19, 17233-17241, DOI: doi.org/10.1039/C7CP01345K

Lars and Spiridoula join the Editorial Board of PCCP as Associate Editors, working with the existing board members to help shape the future of PCCP. We welcome them to the Board, and they look forward to receiving your submissions.

We are delighted to announce that Prof. Anouk Rijs (Vrije Universiteit Amsterdam, The Netherlands) has been appointed as the new Editorial Board Chair for PCCP. We would like to thank Prof. David Rueda (Imperial College London, UK), who is retiring as Chair, for his outstanding work within the journal.

Professor Anouk Rijs is the chair of Analytics of Biomolecular Interactions of the Division of BioAnalytical Chemistry at the Vrije Universiteit Amsterdam (The Netherlands). She is an expert on IR action spectroscopy combined with mass spectrometry for structural characterization of biomolecules such as peptides and carbohydrates. Her work focuses predominantly on the understanding of the complex mechanism of amyloid-forming polypeptides related to pathogenic neurodegenerative diseases and functional amyloids by advancing mass spectrometry and spectroscopic methods.

Anouk served as Deputy Chair of the PCCP Editorial Board from 2016 – 2022 and so brings a wealth of experience and ideas to her new position as Editorial Board Chair.

“I am excited and honoured to be chair of the editorial board at this special time, as we have this year the 25th volume of PCCP, and in 2024 we celebrate 25 years of PCCP. I am looking forward to the special activities we have planned for this, of course in the style of PCCP, to promote the exciting science that authors send to us!  Keep an eye out also for the publication of our new article types such as the Tutorial Review!” – Anouk Rijs

Read some of Anouk’s latest Open Access publications in PCCP:

Polycyclic aromatic hydrocarbon growth in a benzene discharge explored by IR-UV action spectroscopy

Alexander K. Lemmens, Daniël B. Rap, Sandra Brünken, Wybren Jan Buma and Anouk M. Rijs

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

Probing the formation of isolated cyclo-FF peptide clusters by far-infrared action spectroscopy

Sjors Bakels, Iuliia Stroganova and Anouk M. Rijs

In addition to welcoming our new Editorial Board Chair, we would also like to welcome the new Editorial Board Deputy Chair, Prof. Henry (Fritz) Schaefer.

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.

Fritz is also a familiar face to the PCCP community, having served on the Editorial Board as an Associate Editor from 2015 – 2022.

Please join us in welcoming Anouk as she leads the journal, as well as in thanking David for his dedication to PCCP.

We are delighted to learn that Anouk Rijs, PCCP‘s Deputy Chair of the Editorial Board has been award 1.5 million Euros as a Vici grant from the Dutch Research Council (NWO).

With this grant she aims to unravel and ultimately control the peptide aggregation mechanism. To be able to do this, Anouk will develop a novel experimental 4-dimensional methodology that will probe structure and kinetics in one single experiment.

Anouk says: “I immersed myself in different techniques over the past years, that we now advance and bring together in one-single experiment. With this new technology and light from the infrared laser FELIX, we will be able to unravel the secrets of the aggregation process. With the ultimate goal to slow down or even stop the development of neurodegenerative diseases.  This social impact we can have by using new technology and ground breaking science is of course an extra incentive. ”

Find out more from the FELIX laboratory News announcement here: https://www.ru.nl/felix/news-events/news/news-items/nwo-vici-grant-anouk-rijs/

We are delighted to welcome Prabal Maiti as our newest Physical Chemistry Chemical Physics Associate Editor.

Prabal Maiti, Indian Institute of Science

Prabal K. Maiti is Professor and currently the chair in the Department of Physics, Indian Institute of Science, Bangalore. He works in the area of Multiscale Modelling of Soft and Bio-materials. His major research goal is to pursue theoretical and numerical modelling connecting molecular and macroscopic length scales to improve basic understanding of various soft-matter and biological systems, both from a fundamental and an applied point of view. Areas of current research interest include structure and dynamics of hyperbranched and conjugated polymer, charge transport in molecular systems, DNA-based nanotechnology, and confined fluid. Prof Maiti received his M.Sc and Ph.D. degrees in Physics from IIT, Kanpur, India followed by postdoctoral stays at MPIP, Mainz, the University of Colorado at Boulder, and Caltech, USA. He is a fellow of Indian academy of Science and recipient of Alexander von Humboldt fellowship and Fulbright fellowship.

Submit your best work to Prabal now.

Read Prabal’s latest Papers in PCCP here:

Tuning molecular fluctuation to boost the conductance in DNA based molecular wires
Saientan Bag and Prabal K. Maiti
Phys. Chem. Chem. Phys., 2019, 21, 23514-23520. DOI: 10.1039/C9CP03589C

Remarkable similarity of force induced dsRNA conformational changes to stretched dsDNA and their detection using electrical measurements
Abhishek Aggarwal, Saientan Bag and Prabal K. Maiti
Phys. Chem. Chem. Phys., 2018, 20, 28920-28928. DOI: 10.1039/C8CP03574A

Associate Editor Anna Krylov has selected some outstanding research to share with you from Physical Chemistry Chemical Physics (PCCP). Read them now for free until the end of March 2020!

Anna Krylov is the Gabilan Distinguished Professor in Science and Engineering and a Professor of Chemistry at the University of Southern California. Her research is focused on theoretical modelling of open-shell and electronically excited species. She develops robust black-box methods to describe complicated multi-configurational wave functions in single-reference formalisms, the spin-flip approach, many-body theories for describing metastable electronic states, and tools for spectroscopy modelling. Using the tools of computational chemistry, and in collaboration with experimental laboratories, Krylov investigates the role that radicals and electronically excited species play in combustion, gas- and condensed-phase chemistry, solar energy, bioimaging, and quantum information science.

Submit your research to Anna here

Read Anna’s choices for free now:

Paper
Considerable matrix shift in the electronic transitions of helium-solvated cesium dimer cation Cs₂He ⁺_n
Lorenz Kranabetter, Nina K. Bersenkowitsch, Paul Martini, Michael Gatchell, Martin Kuhn, Felix Laimer, Arne Schiller, Martin K. Beyer, Milan Ončák and Paul Scheier
Phys. Chem. Chem. Phys., 2019, 21, 25362-25368. DOI: 10.1039/C9CP04790E

Paper
A Bayesian approach to NMR crystal structure determination
Edgar A. Engel, Andrea Anelli, Albert Hofstetter, Federico Paruzzo, Lyndon Emsley and Michele Ceriotti
Phys. Chem. Chem. Phys., 2019, 21, 23385-23400. DOI: 10.1039/ C9CP04489B

Paper
Asymptotic behavior of the Hartree-exchange and correlation potentials in ensemble density functional theory
Tim Gould, Stefano Pittalis, Julien Toulouse, Eli Kraisler and Leeor Kronik
Phys. Chem. Chem. Phys., 2019, 21, 19805-19815. DOI: 10.1039/C9CP03633D

Paper
Beyond the Coulson–Fischer point: characterizing single excitation CI and TDDFT for excited states in single bond dissociations
Diptarka Hait, Adam Rettig and Martin Head-Gordon
Phys. Chem. Chem. Phys., 2019, 21, 21761-21775. DOI: 10.1039/C9CP04452C

Paper
Metadynamics for automatic sampling of quantum property manifolds: exploration of molecular biradicality landscapes
Joachim O. Lindner and Merle I. S. Röhr
Phys. Chem. Chem. Phys., 2019, 21, 24716-24722. DOI: 10.1039/C9CP05182A

Paper
Multistate hybrid time-dependent density functional theory with surface hopping accurately captures ultrafast thymine photodeactivation
Shane M. Parker, Saswata Roy and Filipp Furche
Phys. Chem. Chem. Phys., 2019, 21, 18999-19010. DOI: 10.1039/C9CP03127H

We hope you enjoy reading the articles.

Associate Editor Kiyotaka Asakura has selected some outstanding research to share with you from Physical Chemistry Chemical Physics (PCCP). Read them now for free until the end of February 2020!

Professor Kiyotaka Asakura completed his undergraduate degree in chemistry at the University of Tokyo, Japan in 1981, and went on to complete his PhD at the same university in 1987. He subsequently moved to Germany as an Alexander von Humboldt fellow, Fritz-Haber-Instite, Berlin, then Assistant Professor, Lecturer and on to Associate Professor at the University of Tokyo, Japan. He is now Professor at the Institute for Catalysis (ICAT), Hokkaido University, Japan.

Professor Kiyotaka Asakura has expertise in X-ray spectroscopy, surface science, catalyst characterization, catalysis and microscopy.

Submit your research to Kiyotaka here

Read Kiyotaka’s choices for free now:
Paper
Investigation on photocatalytic mechanism of graphitic SiC (g-SiC)/MoS₂ van der Waals heterostructured photocatalysts for overall water splitting
Xu Gao, Yanqing Shen, Yanyan Ma, Shengyao Wu and Zhongxiang Zhou
Phys. Chem. Chem. Phys., 2019, 21, 15372-15379. DOI: 10.1039/C9CP02792K

Paper
The influence of support materials on the structural and electronic properties of gold nanoparticles – a DFT study
Julien Engel, Samantha Francis and Alberto Roldan
Phys. Chem. Chem. Phys., 2019, 21, 19011-19025. DOI: 10.1039/C9CP03066B

Paper
It’s not just the defects – a curved crystal study of H₂O desorption from Ag
Sabine V. Auras, Robert A. B. van Bree, Dima L. Bashlakov, Richard van Lent and Ludo B. F. Juurlink
Phys. Chem. Chem. Phys., 2019, 21, 15422-15430. DOI: 10.1039/C9CP02609F

Paper
Identification of active sites in CO oxidation over a Pd/Al₂O₃ catalyst
Kazumasa Murata, Eleen Eleeda, Junya Ohyama, Yuta Yamamoto, Shigeo Arai and Atsushi Satsuma
Phys. Chem. Chem. Phys., 2019, 21, 18128-18137. DOI: 10.1039/C9CP03943K

We hope you enjoy reading the articles.

Associate Editor Chantal Daniel has selected some outstanding research to share with you from Physical Chemistry Chemical Physics (PCCP). Read them now for free until the end of January 2020!

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 JSPS fellow and IBM Research group Kingston, USA in 1988 as post-doc associate. Her research in theoretical chemistry is focused on photophysics and photochemistry of coordination compounds and excited state properties, including quantum dynamics. Using electronic structure theory and vibronic models Daniel group simulated ultrafast processes in transition metal complexes used as luminescent probes, electron transfer triggers, DNA intercalators and photoinduced release carbonyl materials.

Submit your research to Chantal here

Read Chantal’s choices for free now:
Paper
A coarse-grained model of ionic liquid crystals: the effect of stoichiometry on the stability of the ionic nematic phase
Giacomo Saielli and Katsuhiko Satoh
Phys. Chem. Chem. Phys., 2019, 21, 20327-20337. DOI: 10.1039/C9CP03296G

Paper
Chemically-driven convective dissolution
M. Jotkar, L. Rongy and A. De Wit
Phys. Chem. Chem. Phys., 2019, 21, 19054-19064. DOI: 10.1039/C9CP03044A

Paper
Surface anchored self-assembled reaction centre mimics as photoanodes consisting of a secondary electron donor, aluminium(III) porphyrin and TiO₂ semiconductor
Niloofar Zarrabi, Gary N. Lim, Brandon J. Bayard, Francis D’Souza and Prashanth K. Poddutoori
Phys. Chem. Chem. Phys., 2019, 21, 19612-19622. DOI: 10.1039/C9CP03400E

Paper
The water–carbon monoxide dimer: new infrared spectra, ab initio rovibrational energy level calculations, and an interesting in-termolecular mode
A. J. Barclay, A. van der Avoird, A. R. W. McKellar and N. Moazzen-Ahmadi
Phys. Chem. Chem. Phys., 2019, 21, 14911-14922. DOI: 10.1039/C9CP02815C

Paper
Probing the structure of giant fullerenes by high resolution trapped ion mobility spectrometry
Patrick Weis, Frank Hennrich, Regina Fischer, Erik K. Schneider, Marco Neumaier and Manfred M. Kappes
Phys. Chem. Chem. Phys., 2019, 21, 18877-18892. DOI: 10.1039/C9CP03326B

Paper
Surface phase diagrams of La-based perovskites towards the O-rich limit from first principles
Yang Li, Jie Yang, Yi-An Zhu, Zhi-Jun Sui, Xing-Gui Zhou, De Chen and Wei-Kang Yuan
Phys. Chem. Chem. Phys., 2019, 21, 12859-12871. DOI: 10.1039/C9CP02288K

We hope you enjoy reading the articles.

Congratulations to Professor Anna Krylov, Physical Chemistry Chemical Physics (PCCP) Associate Editor who has been awarded the 2020 Earle K. Plyler Prize for Molecular Spectroscopy & Dynamics.

The prize recognizes notable contributions to the field of molecular spectroscopy and dynamics. The citation that will appear on her award certificate is: “For innovative work developing high accuracy electronic structure theory to inspire interpretation of spectroscopy of radicals, excited states, and ionization resonances in small molecules, biomolecules, and condensed phase solutes.”