Archive for the ‘Board News’ Category

PCCP Deputy Chair Anouk Rijs receives NWO Vici Grant

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/

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New PCCP Associate Editor, Prabal Maiti

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

Phys. Chem. Chem. Phys., 2018, 20, 28920-28928. DOI: 10.1039/C8CP03574A

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2019 PCCP Emerging Investigator Lectureship: awarded to Dr Federico Calle-Vallejo!

In 2019, nominations were open to all and were made by leading researchers from around the world. After careful deliberation, Dr Federico Calle-Vallejo (University of Barcelona, Spain) was selected as the 2019 recipient by the PCCP Editorial Board. In addition, a number of the outstanding shortlisted nominees were selected and have been invited to contribute to the inaugural themed collection, which will be published in 2020.

Federico Calle-Vallejo is currently a Ramón y Cajal researcher at the University of Barcelona. Following an undergraduate degree in chemical engineering in Colombia at UPB, Dr Calle-Vallejo completed his PhD at the Technical University of Denmark with Jens K. Nørskov and Jan Rossmeisl. He has worked at both Leiden University with Marc Koper’s group, and at École Normale Supérieure de Lyon with Philippe Sautet’s group for several post-doctorates, following which he has returned to Leiden University as a Principal Investigator with a grant from the Netherlands Organization for Scientific Research (NWO).

Dr Calle-Vallejo’s research focuses on the structure-sensitive computational simulation of electrocatalytic reactions such as: oxygen reduction and evolution, hydrogen evolution, CO2 and CO reduction, CO oxidation and nitrate and NO reduction.

As part of the Lectureship Dr Calle-Vallejo will be awarded a travel bursary of £1000 to attend and present at a leading international event in 2020, where he will be presented his Lectureship award. Dr Calle Vallejo has also been invited to contribute a Perspective article to PCCP.

Many congratulations to Dr Calle-Vallejo on behalf of the PCCP Editorial Board, Office and Ownership Societies.

Nominations for the 2020 PCCP Emerging Investigator Lectureship and Themed collection will open next summer, keep up to date with latest journal news on the blogTwitternewsletter and e-TOC alerts.

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PCCP Editor’s Choice: Anna Krylov Selects Outstanding Articles. Read now for free

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.

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PCCP Editor’s Choice: Kiyotaka Asakura Selects Outstanding Articles. Read now for free

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.

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PCCP Editor’s Choice: Chantal Daniel Selects Outstanding Articles. Read now for free

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.

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Congratulations to Anna Krylov, awarded the 2020 Earle K Plyler Prize for Molecular Spectroscopy & Dynamics

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.”

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PCCP Editor’s Choice: Bo Albinsson Selects Outstanding Articles. Read now for free

Associate Editor Bo Albinsson has selected some outstanding research to share with you from Physical Chemistry Chemical Physics (PCCP). Read them now for free until the end of November 2019!

Dr Bo Albinsson is Professor of Physical Chemistry at Chalmers University of Technology in Göteborg, Sweden. He is currently Director of the Excellence Initiative Nano at Chalmers and a fellow of the Royal Swedish Academy of Sciences. Professor Albinsson has a long-standing interest in mechanisms for energy and electron transfer reactions with relevance for solar energy research and he has lately also been involved in developing DNA nanostructures with photo redox active functionalizations.

Submit your research to Bo here

Read Bo’s choices for free now:

Paper
Expanding the range of binding energies and oxidizability of biologically relevant S–aromatic interactions: imidazolium and phenolate binding to sulfoxide and sulfone
Esam A. Orabi and Ann M. English
Phys. Chem. Chem. Phys., 2019, 21, 14620-14628. DOI: 10.1039/C9CP02332A

Paper
Conformation of alkali metal ion-calix[4]arene complexes investigated by IR spectroscopy in the gas phase
Kozue Wada, Motoki Kida, Satoru Muramatsu, Takayuki Ebata and Yoshiya Inokuchi
Phys. Chem. Chem. Phys., 2019, 21, 17082-17086. DOI: 10.1039/C9CP03194D

Paper
Triplet–triplet annihilation based photon up-conversion in hybrid molecule–semiconductor nanocrystal systems
Alessandra Ronchi, Paolo Brazzo, Mauro Sassi, Luca Beverina, Jacopo Pedrini, Francesco Meinardi and Angelo Monguzzi
Phys. Chem. Chem. Phys., 2019, 21, 12353-12359. DOI: 10.1039/C9CP01692A

Paper
fs–ps Exciton dynamics in a stretched tetraphenylsquaraine polymer
Maximilian H. Schreck, Lena Breitschwerdt, Henning Marciniak, Marco Holzapfel, David Schmidt, Frank Würthner and Christoph Lambert
Phys. Chem. Chem. Phys., 2019, 21, 15346-15355. DOI: 10.1039/C9CP02900A

Paper
Room temperature quantum coherence vs. electron transfer in a rhodanine derivative chromophore
Duvalier Madrid-Úsuga, Cristian E. Susa and John H. Reina
Phys. Chem. Chem. Phys., 2019, 21, 12640-12648. DOI: 10.1039/C9CP01398A

We hope you enjoy reading the articles.

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Henry F Schaefer III Wins Stone Award

Congratulations to Henry F. Schaefer III, Physical Chemistry Chemical Physics Associate Editor, Graham Perdue Professor of Chemistry and director of the Center for Computational Quantum Chemistry at the University of Georgia for winning the 2018 Charles H. Stone Award, presented every 2 years by the American Chemical Society Carolina-Piedmont Section to an outstanding chemist in the southeastern US. The award recognizes contributions to the field of chemistry through activities in the scientific community, public outreach, education, and research.

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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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