PCCP Blog

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.

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.