PCCP Blog

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Computational Modelling as a Tool in Catalytic Science is now online and free to access until the end of October 2023

14 Aug 2023

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Computational Modelling as a Tool in Catalytic Science is now online and free to access until the end of October 2023.

Computational modelling techniques now play a vital role in catalytic science. Atomic and molecular level simulation is used widely and increasingly routinely in modelling structural and mechanistic properties, especially those of the active site. Computational catalysis embraces a wide range of techniques, which at the molecular level include both static and dynamical simulations based on interatomic potentials and quantum mechanical methods using both periodic and embedded cluster techniques. The field is advancing rapidly owing to developments in technique and the continuing growth in the capability of computer hardware; and importantly it is becoming increasingly predictive with modelling guiding rather than simply explaining experiment.

Guest Edited by Professor Richard Catlow (University College London and Cardiff University), Dr Matthew Quesne (Cardiff University), and Dr Arunabhiram Chutia (University of Lincoln), this collection provides a survey of the state-of-the-art in the field.

Read the full collection online
It includes:

Editorial
Computational modelling in catalytic science
C. Richard A. Catlow, Arunabhiram Chutia, and Matthew G. Quesne
Phys. Chem. Chem. Phys., 2023, Advance Article. DOI: 10.1039/D3CP90127K

Review
The application of QM/MM simulations in heterogeneous catalysis
Gabriel Adrian Bramley, Owain Tomos Beynon, Pavel Viktorovich Stishenko, and Andrew James Logsdail
Phys. Chem. Chem. Phys., 2023, 25, 6562-6585. DOI: 10.1039/D2CP04537K

Perspective
Multiscale QM/MM modelling of catalytic systems with ChemShell
Y. Lu, T. W. Keal, et al.
Phys. Chem. Chem. Phys., 2023, Advance Article. DOI: 10.1039/D3CP00648D

Paper
The catalytic hydrogenolysis of compounds derived from guaiacol on the Cu (111) surface: mechanisms from DFT studies
Destiny Konadu, Caroline R. Kwawu, Elliot S. Menkah, Richard Tia, Evans Adei, and Nora de Leeuw
Phys. Chem. Chem. Phys., 2023, 25, 6247-6252. DOI: 10.1039/D2CP04352A

Paper
Pt₃₈ as a promising ethanol catalyst: a first principles study
Vagner Alexandre Rigo and Francesca Baletto
Phys. Chem. Chem. Phys., 2023, 25, 4649-4655. DOI: 10.1039/D2CP04323H

Paper
Stereodynamics effects in grazing-incidence fast-molecule diffraction
M. del Cueto, A. S. Muzas, F. Martín, and C. Díaz
Phys. Chem. Chem. Phys., 2022, 24, 19541-19551. DOI: 10.1039/D2CP02109A

We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed collection or PCCP.

Comments Off on We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Computational Modelling as a Tool in Catalytic Science is now online and free to access until the end of October 2023

Celebrating 25 years of PCCP

27 Jun 2023

By Bee Hockin.

Physical Chemistry Chemical Physics (PCCP) is a journal for high quality research in physical chemistry, chemical physics and biophysical chemistry. As PCCP is co-owned by 19 chemistry, physical chemistry and physics societies from around the world, you can reach a wider readership when you publish in this journal. Each Owner Society is committed to delivering a trusted and valuable experience to the scientific community.

This year, we’re celebrating the 25^th volume of PCCP. A lot has changed since our first issue – PCCP was launched by four international chemistry and physical chemistry societies, but over the years, another 15 learned societies joined this journal. In 2023, our community is now represented by an internationally renowned editorial board, comprising of 14 associate editors carefully selected by our 19 Owner Societies. With their support, we have published 45,000 articles from over 120 countries to date.

A quick look at the difference from 1999 to 2023:

“I was thrilled to be involved in the launch of PCCP and to be working in partnership with the four founding societies and their member communities. At launch, there was much excitement for PCCP to become the one umbrella journal for the publication of the best research in all fields within physical chemistry and chemical physics. From the very first issue, PCCP received amazing support from authors, reviewers and readers, and I am proud to have had a role in helping the community to establish this unique and multidisciplinary journal.”
Susan Weatherby, Launch Editor for PCCP in 1999

What does the future hold?

PCCP has always been a home for work from across the breadth of physical chemistry, chemical physics and biophysical chemistry, in both experimental and theoretical fields. Based on our experience with computational and quantum chemistry, PCCP now warmly welcomes research in the areas of quantum computing, machine learning, data science and artificial intelligence.

You can now read and publish tutorial reviews in PCCP. Learn about the first PCCP tutorial review, written by 2023 Tilden Prize winner Julie MacPherson and colleagues. If you have a great idea for a tutorial review, please visit our homepage for further information.

We have recently published some exceptional themed collections, and we have open calls for new themed collections on topics from “Molecular dynamics in the gas phase” through to “Physical chemistry of the energy transition”.

In 2024, we invite you to join us for the PCCP 25^th anniversary symposium in Amsterdam on 1–2 May. The programme features internationally renowned speakers from our editorial and advisory boards, as well as the PCCP Owner Societies. It will be a chance for you to network with the community, be part of some exciting discussions, and celebrate 25 years of PCCP.

Discover more about PCCP in our video and explore our latest issue.

Comments Off on Celebrating 25 years of PCCP

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Stability and properties of new-generation metal and metal-oxide clusters down to subnanometer scale is now online and free to access until the end of September 2023

27 Jun 2023

By Daphne Houston.

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Stability and properties of new-generation metal and metal-oxide clusters down to subnanometer scale is now online and free to access until the end of September 2023.

This collection brings together theory, fundamental-oriented research in vacuum and superfluid helium droplets, including metal clusters of astrochemical relevance, and the most applied-oriented research of metal and metal oxide clusters in solution, covering subnano- and nano-meter ranges.

Guest Edited by María Pilar de Lara-Castells, Cristina Puzzarini, Stefan Vajda, M. Arturo López-Quintela and Vlasta Bonacic-Koutecky, this collection reviews the latest advances in the field of metal and metal-oxide clusters, down to the subnanometer scale.

Read the full issue online
It includes:

Editorial
Stability and properties of new-generation metal and metal-oxide clusters down to subnanometer scale
María Pilar de Lara-Castells, Cristina Puzzarini, Vlasta Bonačić-Koutecký, M. Arturo López-Quintela and Stefan Vajda
Phys. Chem. Chem. Phys., 2023, 25, 15081-15084. DOI: 10.1039/D3CP90063K

Perspective
Gas-phase synthesis of nanoparticles: current application challenges and instrumentation development responses
Panagiotis Grammatikopoulos, Theodoros Bouloumis and Stephan Steinhauer
Phys. Chem. Chem. Phys., 2023, 25, 897-912. DOI: 10.1039/D2CP04068A

Review Article
Exploring the materials space in the smallest particle size range: from heterogeneous catalysis to electrocatalysis and photocatalysis
Juraj Jašík, Alessandro Fortunelli and Štefan Vajda
Phys. Chem. Chem. Phys., 2022, 24, 12083-12115. DOI: 10.1039/D1CP05677H

Communication
Connection of Ru nanoparticles with rich defects enables the enhanced electrochemical reduction of nitrogen
Xingrui Tang, Xiuquan Tian, Li Zhou, Fan Yang, Rong He, Xu Zhao and Wenkun Zhu
Phys. Chem. Chem. Phys., 2022, 24, 11491-11495. DOI: 10.1039/D2CP00340F

Paper
First principles insights into the relative stability, electronic and catalytic properties of core–shell, Janus and mixed structural patterns for bimetallic Pd–X nano-alloys (X = Co, Ni, Cu, Rh, Ag, Ir, Pt, Au)
Soumendu Datta, Aishwaryo Ghosh and Tanusri Saha-Dasgupta
Phys. Chem. Chem. Phys., 2023, 25, 4667-4679. DOI: 10.1039/D2CP04342D

Paper
Catalytic activity of 1D chains of gold oxide on a stepped gold surface from density functional theory
Shikun Li, Okikiola Olaniyan, Lenard L. Carroll, Marcus Bäumer and Lyudmila V. Moskaleva
Phys. Chem. Chem. Phys., 2022, 24, 28853-28863. DOI: 10.1039/D2CP03524C

We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed collection or PCCP.

Comments Off on We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Stability and properties of new-generation metal and metal-oxide clusters down to subnanometer scale is now online and free to access until the end of September 2023

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Festschrift Wolfgang E. Ernst: Electronic & Nuclear Dynamics in Molecules, Clusters, and on Surfaces themed collection is now online and free to access until the beginning of September 2023

07 Jun 2023

By Daphne Houston.

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Festschrift Wolfgang E. Ernst: Electronic & Nuclear Dynamics in Molecules, Clusters, and on Surfaces themed collection is now online and free to access until the beginning of September 2023.

This Festschrift themed collection is dedicated to the recent studies of electronic and nuclear features of molecules and new materials, their structure and dynamics, interplay and coupling mechanisms in honour of Professor Wolfgang Ernst’s 70^th birthday. The understandings of structural and dynamic properties of molecular systems, paired with new experimental possibilities in the time domain and femtosecond chemistry, help in the development of technologies in fields such as renewable energies and energy conversion, data processing and storage, or chemical sensing and catalysis.

Guest Edited by Martina Havenith, Martin Sterrer, Andreas W. Hauser and Markus Koch, this collection reviews the very recent achievements in electronic and nuclear dynamics in molecules, ions and on surfaces.

Read the full issue online

It includes:

Editorial
Festschrift for Wolfgang E. Ernst – electronic and nuclear dynamics and their interplay in molecules, clusters and on surfaces
Andreas W. Hauser, Martina Havenith, Markus Koch and Martin Sterrer
Phys. Chem. Chem. Phys., 2023, 25, 11880-11882. DOI: 10.1039/D3CP90052E

Review Article
Perspectives on weak interactions in complex materials at different length scales
J. Fiedler, K. Berland, J. W. Borchert, R. W. Corkery, A. Eisfeld, D. Gelbwaser-Klimovsky, M. M. Greve, B. Holst, K. Jacobs, M. Krüger, D. F. Parsons, C. Persson, M. Presselt, T. Reisinger, S. Scheel, F. Stienkemeier, M. Tømterud, M. Walter, R. T. Weitz and J. Zalieckas
Phys. Chem. Chem. Phys., 2023, 25, 2671-2705. DOI: 10.1039/D2CP03349F

Paper
A neural network potential energy surface and quantum dynamics studies for the Ca⁺(2S) + H₂ → CaH⁺ + H reaction
Zijiang Yang, Hanghang Chen, Ye Mao and Maodu Chen
Phys. Chem. Chem. Phys., 2022, 24, 19209-19217. DOI: 10.1039/D2CP02711A

Paper
Ultrafast proton transfer of the aqueous phenol radical cation
Muhammad Shafiq Bin Mohd Yusof, Hongwei Song, Tushar Debnath, Bethany Lowe, Minghui Yang and Zhi-Heng Loh
Phys. Chem. Chem. Phys., 2022, 24, 12236-12248. DOI: 10.1039/D2CP00505K

Paper
Relaxation dynamics in excited helium nanodroplets probed with high resolution, time-resolved photoelectron spectroscopy
A. C. LaForge, J. D. Asmussen, B. Bastian, M. Bonanomi, C. Callegari, S. De, M. Di Fraia, L. Gorman, S. Hartweg, S. R. Krishnan, M. F. Kling, D. Mishra, S. Mandal, A. Ngai, N. Pal, O. Plekan, K. C. Prince, P. Rosenberger, E. Aguirre Serrata, F. Stienkemeier, N. Berrah and M. Mudrich
Phys. Chem. Chem. Phys., 2022, 24, 28844-28852. DOI: 10.1039/D2CP03335F

We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed collection or PCCP.

Comments Off on We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Festschrift Wolfgang E. Ernst: Electronic & Nuclear Dynamics in Molecules, Clusters, and on Surfaces themed collection is now online and free to access until the beginning of September 2023

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Recent Advances in Modelling Core-Electron Spectroscopy is now online and free to access until the end of July 2023

28 Apr 2023

By Daphne Houston.

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Recent Advances in Modelling Core-Electron Spectroscopy is now online and free to access until the end of July 2023.

Core electron spectra have been extremely useful probes of the local atomic and electronic structure and dynamics of materials, due to their local, element-specific nature. These phenomena include X-ray photoemission (XPS), X-ray absorption (XAS), X-ray emission (XES), electron energy loss spectroscopy (EELS), Auger electron spectroscopy (AES), and resonant inelastic X-ray scattering (RIXS). The theoretical treatment of these processes requires diverse modelling techniques for excited states, dynamic response, and thermodynamic behavior which are material-specific and capture the effects of many-electron interactions and inelastic processes. In recent years, there has been a rapid development of these approaches which have become highly quantitative, driven in part by complementary advances in computation and experimental precision.

Guest edited by John J. Rehr, David Prendergast and Johannes Lischner, this collection showcases research in all aspects of the theory and computational techniques relevant to core-electron spectroscopy.

Read the full issue online
It includes:

Editorial
Recent advances in modelling core-electron spectroscopy
John J. Rehr, David Prendergast and Johannes Lischner
Phys. Chem. Chem. Phys., 2023, 25, 7572-7573. DOI: 10.1039/D3CP90051G

Paper
Disentangling the resonant Auger spectra of ozone: overlapping core-hole states and core-excited state dynamics
Bruno Nunes Cabral Tenorio, Klaus B. Møller, Piero Decleva and Sonia Coriani
Phys. Chem. Chem. Phys., 2022, 24, 28150-28163. DOI: 10.1039/D2CP03709B

Paper
Revisiting the K-edge X-ray absorption fine structure of Si, Ge–Si alloys, and the isoelectronic series: CuBr, ZnSe, GaAs, and Ge
E. L. Shirley and J. C. Woicik
Phys. Chem. Chem. Phys., 2022, 24, 20742-20759. DOI: 10.1039/D2CP00912A

Paper
Beyond structural insight: a deep neural network for the prediction of Pt L2/3-edge X-ray absorption spectra
Luke Watson, Conor D. Rankine and Thomas J. Penfold
Phys. Chem. Chem. Phys., 2022, 24, 9156-9167. DOI: 10.1039/D2CP00567K

Paper
Simple renormalization schemes for multiple scattering series expansions
Aika Takatsu, Sylvain Tricot, Philippe Schieffer, Kevin Dunseath, Mariko Terao-Dunseath, Keisuke Hatada and Didier Se´billeau
Phys. Chem. Chem. Phys., 2022, 24, 5658-5668. DOI: 10.1039/D1CP05530E

We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed collection or PCCP.

Comments Off on We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Recent Advances in Modelling Core-Electron Spectroscopy is now online and free to access until the end of July 2023

The 2023 PCCP Emerging Investigator Lectureship is awarded to Prof. Li-Chiang Lin!

12 Apr 2023

By Bee Hockin.

The 2023 PCCP Emerging Investigator Lectureship is awarded to Prof. Li-Chiang Lin!

The Lectureship is awarded to recognise and support emerging scientists working in physical chemistry, chemical physics or biophysical chemistry, who are making outstanding contributions to their field, at an early stage of their careers.

In 2022, nominations were open to all and were made by leading researchers from around the world. After careful deliberation, Prof. Li-Chiang Lin (National Taiwan University) was selected as the 2023 recipient by the PCCP Editorial Board. In addition, a number of the outstanding shortlisted nominees will be invited to contribute to an Emerging Investigators themed collection, which will be published in 2023.

Li-Chiang Lin was born in Taiwan. He received his Ph.D. degree in Chemical Engineering from the University of California-Berkeley and conducted postdoctoral research at Massachusetts Institute of Technology in Materials Science and Engineering. Before he moved back to Taiwan, he was formerly an Assistant Professor at Delft University of Technology, followed by an appointment as an Assistant Professor and the inaugural holder of the Umit S. Ozkan Professorship at the Ohio State University (OSU). He is currently an Associate Professor in the Department of Chemical Engineering at National Taiwan University (NTU, 2021 – present). He also holds an Adjunct Associate Professor position in the William G. Lowrie Department of Chemical and Biomolecular Engineering at OSU. To date, he has published more than 100 peer-reviewed research articles.

Prof. Lin has received several awards, such as the 2022 Outstanding Research Award for Young Professors from the LCY Education Foundation, 2022 Young Scholar Award from the Taiwan Membrane Society, 2021 Yushan Young Scholar Award, I&EC Research 2021 Class of Influential Researchers – The Americas, 2021 AIChE Futures, 2020 Lumley Research Award from OSU, and the 2019 Triennial Award for Excellence in Publications from the International Adsorption Society. He has also received the highest teaching honour from OSU, the 2021 Alumni Award for Distinguished Teaching.

“Our group at National Taiwan University applies and develops computational methods to study nanoporous materials including, but are not limited to, zeolites and metal-organic frameworks for their potential in energy-related applications such as gas separation, storage, and liquid purification. By employing state-of-the-art molecular simulations, density functional theory calculations, and machine learning techniques, we seek to identify promising candidates as well as to shed light on the structure-property relationship for rational design of materials with an improved performance. We also work on the development of new methods for accelerated simulations with a better accuracy.”

For more information about the Lin Group, please visit https://sites.google.com/view/lin-research-group

As part of the Lectureship Prof. Li-Chiang Lin will be awarded a travel bursary of £1000 to attend and present at a leading international event in 2023, where he will be presented his Lectureship award. Prof. Li-Chiang Lin has also been invited to contribute a Perspective article to PCCP.

Many congratulations to Prof. Li-Chiang Lin on behalf of the PCCP Editorial Board, Office and Ownership Societies.

Nominations for the 2024 PCCP Emerging Investigator Lectureship will open this month, keep up to date with latest journal news on the blog, Twitter, newsletter and e-TOC alerts.

Comments Off on The 2023 PCCP Emerging Investigator Lectureship is awarded to Prof. Li-Chiang Lin!

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Ions, electrons, coincidences and dynamics: Festschrift for John H.D. Eland is now online and free to access until the end of June 2023

22 Mar 2023

By Daphne Houston.

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Ions, electrons, coincidences and dynamics: Festschrift for John H.D. Eland is now online and free to access until the end of June 2023.

John H.D.Eland has been a key player in many developments of ionisation of atoms, molecules and clusters. He is particularly recognised as a pioneer of double photoionisation and ionisation-induced phenomena and dynamics. John has remained at the forefront of this growing field over the past two decades, and this Festschrift issue celebrates his 80^th birthday to honour his contribution and achievements to the field.

Guest Edited by Professors Raimund Feifel, Majdi Hochlaf and Stephen Price this collection reviews the very recent achievements and progress in our understanding of physics and chemistry associated by ionisation.

Read the full issue online
It includes:

Editorial
Ions, electrons, coincidences and dynamics
Raimund Feifel, Majdi Hochlaf, Stephen Price
Phys. Chem. Chem. Phys., 2023, 25, 5911-5912. DOI: 10.1039/D2CP90239G

Perspective
Probing combustion and catalysis intermediates by synchrotron vacuum ultraviolet photoionization molecular-beam mass spectrometry: recent progress and future opportunities
Zhongyue Zhou, Jiuzhong Yang, Wenhao Yuan, Zhandong Wang, Yang Pan and Fei Qi
Phys. Chem. Chem. Phys., 2022, 24, 21567-21577. DOI: 10.1039/D2CP02899A

Review
Photoelectron-photoion(s) coincidence studies of molecules of biological interest
P. Bolognesi and L. Avaldi
Phys. Chem. Chem. Phys., 2022, 24, 22356-22370. DOI: 10.1039/D2CP03079A

Paper
Site-dependent nuclear dynamics in core-excited butadiene
Shabnam Oghbaiee, Mathieu Gisselbrecht, Noelle Walsh, Bart Oostenrijk, Joakim Laksman, Erik P. Månsson, Anna Sankari, John H. D. Eland and Stacey L. Sorensen
Phys. Chem. Chem. Phys., 2022, 24, 28825-28830. DOI: 10.1039/D2CP03411E

Paper
The kinetic energy of PAH dication and trication dissociation determined by recoil-frame covariance map imaging
Jason W. L. Lee, Denis S. Tikhonov, Felix Allum, Rebecca Boll, Pragya Chopra, Benjamin Erk, Sebastian Gruet, Lanhai He, David Heathcote, Mehdi M. Kazemi, Jan Lahl, Alexander K. Lemmens, Donatella Loru, Sylvain Maclot, Robert Mason, Erland Müller, Terry Mullins, Christopher Passow, Jasper Peschel, Daniel Ramm, Amanda L. Steber, Sadia Bari, Mark Brouard, Michael Burt, Jochen Küpper, Per Eng-Johnsson, Anouk M. Rijs, Daniel Rolles, Claire Vallance, Bastian Manschwetus and Melanie Schnell
Phys. Chem. Chem. Phys., 2022, 24, 23096-23105. DOI: 10.1039/D2CP02252D

Paper
Fragmentation of interstellar methanol by collisions with He˙+: an experimental and computational study
Vincent Richardson, Emília Valença Ferreira de Aragão, Xiao He, Fernando Pirani, Luca Mancini, Noelia Faginas-Lago, Marzio Rosi, Luca Matteo Martini and Daniela Ascenzi
Phys. Chem. Chem. Phys., 2022, 24, 22437-22452. DOI: 10.1039/D2CP02458F

Paper
Asymptotic behavior of the electron-atom Compton profile due to the intramolecular H-atom motion in H2
Yuuki Onitsuka, Yuichi Tachibana and Masahiko Takahashi
Phys. Chem. Chem. Phys., 2022, 24, 19716-19721. DOI: 10.1039/D2CP02461F

We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed collection or PCCP.

Comments Off on We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Ions, electrons, coincidences and dynamics: Festschrift for John H.D. Eland is now online and free to access until the end of June 2023

New perspectives on molecular simulation of chemistry and physics in external electric fields PCCP themed collection now online and free to access

09 Feb 2023

By Daphne Houston.

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection New Perspectives on Molecular Simulation of Chemistry and Physics in External Electric Fields is now online and free to access until mid-May 2023.

The timely topic of external electric fields in molecular simulation, with a focus on the emergent theme of handling chemical reactions is expected to stimulate discussion and offer insights into external field manipulation of chemical reactions, including experimental studies into microscopic fundamentals.

Guest Edited by Niall English, Maria Gracheva, Peter Kusalik and Sason Shaik, this collection aims to bring together the progress made in this fast-moving field over the past 10 years, to provide an invaluable resource to anyone working in this area.

Read the full issue online
It includes:

Editorial
New perspectives on molecular simulation of chemistry and physics in external electric fields
Peter G. Kusalik, Maria E. Gracheva, Sason Shaik and Niall J. English
Phys. Chem. Chem. Phys., 2022, 24, 28660-28661. DOI: 10.1039/D2CP90209E

Perspective
Electromagnetic bioeffects: a multiscale molecular simulation perspective
Benjamin B. Noble, Nevena Todorova and Irene Yarovsky
Phys. Chem. Chem. Phys., 2022, 24, 6327-6348. DOI: 10.1039/D1CP05510K

Paper
Electrostatic effects in N-heterocyclic carbene catalysis: revealing the nature of catalysed decarboxylation
Zhipeng Pei, Qinyu Qiao,b Cunxi Gong,b Donghui Wei and Michelle L. Coote
Phys. Chem. Chem. Phys., 2021, 23, 24627-24633. DOI: 10.1039/D1CP04444C

Paper
Can the local electric field be a descriptor of catalytic activity? A case study on chorismate mutase
Shakir Ali Siddiqui and Kshatresh Dutta Dubey
Phys. Chem. Chem. Phys., 2022, 24,1974-1981. DOI: 10.1039/D1CP03978D

Paper
Electric fields and potentials in condensed phases
Shawn M. Kathmann
Phys. Chem. Chem. Phys., 2021, 23, 23836-23849. DOI: 10.1039/D1CP03571A

We hope you enjoy reading the articles. Please get in touch if you have any questions about this themed collection or PCCP.

Comments Off on New perspectives on molecular simulation of chemistry and physics in external electric fields PCCP themed collection now online and free to access

Welcome Anouk Rijs, our new Editorial Board Chair

18 Jan 2023

By Bee Hockin.

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.

Comments Off on Welcome Anouk Rijs, our new Editorial Board Chair

Meet the winners of the LatinXChem 2022 poster prizes sponsored by PCCP

09 Jan 2023

By Bee Hockin.

On November 28^th, 2022, the #LatinXChem22 conference took place, the third event organized by @LatinXChem. In this virtual forum, the community of Latin American chemists located all around the world shared and discussed their research results and advances via Twitter.

950 posters were presented in Spanish, Portuguese, or English in eight different categories! In this blog, we are delighted to announce the winners in #LXChemPhys categories sponsored by PCCP and in #LXChemComp sponsored by PCCP and Digital Discovery.

Congratulations to all the poster prize winners and to everyone who took part! All the poster contributions were fantastic!

#LXChemComp

#LXChemComp gathered scientists working in many different areas of computational chemistry. This year, five different sub-categories were evaluated: Simulations (Dynamics, Montecarlo, quantum dynamics, etc), Methods (software developments), Computational chemistry, Excited states and Machine learning

Best poster prize: Planar tetracoordinate oxygen atoms

Gabriela Castillo-Toraya

@GabyrCT

Gabriela is a Ph.D. student in the Applied Physics Department at Centro de Investigacion y de Estudios Avanzados located in Merida, Yucatán, Mexico. She graduated with honours from the Universidad Autónoma de Yucatán with a Bachelor of Engineering Physics, and in 2020, she earned a Master of Science in physical chemistry from Cinvestav Mérida under the supervision of Prof. Gabriel Merino. Currently, she continues working with Prof. Merino and she is part of the Theoretical and Computational Chemistry group that he leads. Her main research interest is the prediction of new chemical entities, especially the prediction of molecules with planar tetracoordinate atoms.

Best poster prize: Estructura y dinámica dependientes del espín: cúmulos de oxígeno molecular

Laura Beatriz Castro Gómez

@beatrizcastrogm

Laura Beatriz was born in Mexico in 1998. She is currently studying a MSc at the Autonomous University of the State of Morelos (UAEM), Mexico, under the guidance of Ramón Hernández Lamoneda (CIQ-UAEM). She received her bachelor’s degree in Molecular Design and Nanochemisty (UAEM) in 2021. She attended high school at the School of Laboratory Technicians. During that time, she participated three times in the National Chemistry Olympiad in Mexico, obtaining one gold and two bronze medals. Since 2016 she has been participating as an instructor in the Chemistry Olympiads. Her main research interest is the theoretical study of molecular oxygen clusters. In particular, she focuses on calculating the intermolecular potential energy using a pairwise interaction, considering contributions from the three interaction potentials of the dimer.

Second-Best poster prize: Energy Transfer in Light-harvesting macromolecules

Valeria Bonilla González

@Val_BonillaGo

Valeria was born in Bogotá (Colombia) in 1998. She went to a Spanish international school in Bogotá (Centro Cultural y Educativo Español Reyes Católicos), where she discovered her passion for chemistry and earned a scholarship for her undergraduate studies in chemistry at Universidad Nacional de Colombia. During this time, she was introduced to the computational chemistry world by Dr. Johan F. Galindo, studying energy transfer processes in light-harvesting dendrimers. She also worked as a chemistry tutor for the university, and as a personal high school teacher, where she developed a particular fondness for teaching.

Honourable mention: Reactivity of a model of B3P3-Doped Nanographene with up to three CO₂ molecules

Maxime Ferrer

@MaximeFERRER7

Maxime has always been interested and motivated by understanding the world surrounding him. Science seems then the perfect field to explore. After obtaining a degree in general chemistry in Toulouse (France), he decided to explore the world of computational chemistry. During his master’s in Madrid, he developed a certain interest for non-covalent interactions. Those interactions, generally weak, but fundamental to explain a lot of chemical and biological processes, are complex. They really piqued his curiosity, and so, he started a Ph.D. in the Instituto de Química Médica (CSIC) with Pr. Ibon Alkorta. Nowadays, Maxime’s research is mainly based on the study of Frustrated Lewis Pairs and their ability to capture carbon dioxide molecules.

#LXChemPhys

#LXChemPhys received contributions from physical chemiststs working in: Structure, Reactivity, and Mechanism, Kinetics, Photophysics and Photochemistry, Optical spectroscopies, and Microscopies, Femtochemistry, Surface Chemistry, Electrochemistry and Catalysis.

Best poster prize: X-Ray & UV Photoinduced Fragmentation of Prebiotic Molecules in Interstellar Clouds: Ethanolamine

Jhoan Londoño-Restrepo

@JhoanLondoo4

Jhoan was born in Medellín, Colombia. From a very early age, he remembers being fascinated and curious about astronomy and the origin of life. While in high school, he joined a study group at the University of Antioquia. He then decided to study astronomy at the same university and while attending the lectures planned, he had the opportunity to hear about astrochemistry, the science that studies matter and its transformations in the universe. He joined Dr Heidy-Quitian and her group on experimental astrochemistry a year ago where he is currently working as a BSc student.

Best poster prize: Evaluation of dyes diffusion of different charges in TiO₂ mesoporous thin films

Iskra Zambrano

@IskraZambrano

Iskra was born in Quininde, Ecuador. She graduated in Physics from Yachay Tech University. During her undergraduate studies, her thesis work focused on the area of molecular spintronics, specifically on the study of DNA polarization by electron transfer. She is currently doing a Ph.D. with a scholarship at National University of San Martín (UNSAM), in Argentina. Her doctoral research is focused on understanding the transport, partitioning and chemical reactivity processes in confined environments of mesoporous nanosystems, combining theoretical, modeling and experimental tools. This research is carried out at the Institute of Nanosystems (INS) of UNSAM and the Institute of Physical Chemistry of Materials, Environment and Energy (INQUIMAE) of the Buenos Aires University (UBA).

Second-Best poster prize: Dispersibility study of GO-bio carbon obtained from the thermal decomposition of Phragmites australis

Raul Pareja-Rodriguez

@RalParejaRodrg1

Raul graduated in Chemistry (2016) from the Central University of Las Villas, Santa Clara, Cuba. Since graduating, he taught different subjects in the discipline of Physical Chemistry until he started his Master of Science in Physical Chemistry at Cinvestav-Unidad Mérida. During this master’s, he worked on the study of obtaining graphene oxide-type carbonaceous materials from the thermal decomposition of biomass and graduated in 2020. He is currently a Ph.D candidate in Physical Chemistry at Cinvestav, investigating carbonaceous materials obtained from the thermal decomposition of biomass with energy and environmental applications.

Honourable mention: Theoretically designed lead-free halide double perovskites: effective mass calculations

Jean Castillo

@Jean_Castillo27

Jean Castillo has a bachelor’s degree in Nanotechnology from the Centro de Nanociencias y Nanotecnología (CNyN) of the Universidad Nacional Autónoma de México (UNAM) and a master’s in Materials Science and Engineering from the famaLab of the Universidad Autónoma Metropolitana-Unidad Azcapotzalco (UAM-A). He is currently working on the theoretical design of lead-free halide double perovskites for high-efficiency photovoltaic applications using DFT calculations

Honourable mention: Production of Pickering particles from Microcrystalline Cellulose for stabilization of water-in-water emulsions

Bernardo M. Régnier

@BerMauad

Bernardo was born in Curitiba, Brazil in 1999. He completed his degree in chemistry in 2022 at the Federal University of Paraná (UFPR), where he worked in the Biopolymers and Colloids group (BIOPOL) and catalysis and kinetics group (GCC). His research focused on cellulose nanoparticles, using different functionalizations, aiming at applications in stabilization of water-in-water emulsions and degradation of pesticides and chemical weapons based on organophosphates. He is currently preparing to enter his master’s degree program in the field of physical chemistry.

PCCP is a high-impact, international journal publishing cutting-edge original work in physical chemistry, chemical physics, and biophysical chemistry. For more information and to keep up to date with latest journal news, follow our blog, Twitter, newsletter and e-TOC alerts.

Comments Off on Meet the winners of the LatinXChem 2022 poster prizes sponsored by PCCP

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Computational Modelling as a Tool in Catalytic Science is now online and free to access until the end of October 2023

Celebrating 25 years of PCCP

What does the future hold?

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Stability and properties of new-generation metal and metal-oxide clusters down to subnanometer scale is now online and free to access until the end of September 2023

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Festschrift Wolfgang E. Ernst: Electronic & Nuclear Dynamics in Molecules, Clusters, and on Surfaces themed collection is now online and free to access until the beginning of September 2023

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Recent Advances in Modelling Core-Electron Spectroscopy is now online and free to access until the end of July 2023

The 2023 PCCP Emerging Investigator Lectureship is awarded to Prof. Li-Chiang Lin!

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Ions, electrons, coincidences and dynamics: Festschrift for John H.D. Eland is now online and free to access until the end of June 2023

New perspectives on molecular simulation of chemistry and physics in external electric fields PCCP themed collection now online and free to access

Welcome Anouk Rijs, our new Editorial Board Chair

Meet the winners of the LatinXChem 2022 poster prizes sponsored by PCCP

Links

Categories

Archives

Meta