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The 2024 PCCP Emerging Investigator Lectureship is awarded to Asst. Prof. Dongshuang Wu!

09 Jul 2024

The 2024 PCCP Emerging Investigator Lectureship is awarded to Asst. Prof. Dongshuang Wu!

The PCCP Lectureship and themed issue 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 2023, nominations were open to all and were made by leading researchers from around the world. After careful deliberation, Asst. Prof. Dongshuang Wu (Nanyang Technological University) was selected as the 2024 recipient by the PCCP Editorial Board. In addition, a number of the outstanding shortlisted nominees were selected and have been invited to contribute to an Emerging Investigators themed collection, which will be published in 2024/25.

Dongshuang Wu received her Ph.D. in Physical Chemistry (including Chemical Physics) from the University of the Chinese Academy of Science, China. Before she moved to Singapore, she was formerly an Assistant professor and a specific research fellow both at Kyoto University (2014-2022). She is currently an assistant professor in the School of Materials Science and Engineering (MSE) in Nanyang Technological University (NTU) (2022 – present). She has published more than 60 peer-reviewed research articles and 5 international patents.

Her group is developing nanomaterials with dedicatedly controlled composition, size, shape, and crystal structure, particularly metals and their alloys for catalysis, energy-related applications and beyond. She is interested in exploring the properties of surface/interface and try to reveal the hidden intrinsic factors/laws that link the structure of nanomaterials with target applications by using advanced characterizations.

For more information about the Wu Group, please visit https://dr.ntu.edu.sg/cris/rp/rp02036.

As part of the Lectureship, Asst. Prof. Dongshuang Wu will be awarded a travel bursary of £1000 to attend and present at a leading international event in 2024/5, where she will be presented his Lectureship award. Asst. Prof. Dongshuang Wu has also been invited to contribute a Perspective article to PCCP.

Many congratulations to Asst. Prof. Dongshuang Wu on behalf of the PCCP Editorial Board, Office and Ownership Societies.

Nominations for the 2025 PCCP Emerging Investigator Lectureship will open later this month, keep up to date with latest journal news on the blog, Twitter, newsletter and e-TOC alerts.

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New Associate Editors, Lars Goerigk and Spiridoula Matsika

04 Dec 2023

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.

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Choose open access with PCCP

15 Sep 2023

How can PCCP take your research further?

As a leading title in physical chemistry, PCCP gives you the opportunity to choose open access for your publications and make a greater impact globally. The PCCP Owner Societies – 19 chemistry, physical chemistry and physics societies from around the world – give further credibility to this journal’s open access publishing practices. We make it easier for you to reach and influence a wider readership, including those outside of academia.

PCCP has been recognised by cOAlition S as a Transformative Journal, which recognises our commitment to open access. Over the next few years, we will be transitioning to become a fully open access journal, while ensuring you have an exceptional publishing experience.

In this blog post, we will explain how PCCP and open access can transform the potential of your research and help you gain the recognition you deserve.

The benefits of open access

Open access publishing is the key to building a fairer, more equitable society. One where everyone can explore and benefit from discoveries, including researchers, funders, policymakers and the general public. Simply, it refers to the free, permanent and unrestricted online access to scholarly research for readers.

Open access can unlock your potential to make a bigger impact globally. We encourage you to choose this option for your next PCCP publication as it can significantly increase the discoverability of your work. Research tells us that open access publications in general are downloaded more than subscription-only content.

Other benefits of open access include:

better collaboration and career opportunities
making your work available outside academia
promoting fairness and inclusivity in the scientific community
boosting your citation potential

How open access works in PCCP

It’s easy and straightforward to choose open access for your publications in PCCP, and it’s important to remember that it does not compromise on quality. Every publication in PCCP, whether open access or not, undergoes rigorous peer review to uphold high standards. You can expect:

a quick and supportive submission process
fair, rigorous and high quality peer review
open access agreements
opportunities for discounts and waivers
to retain the copyright of your work

What’s next?

Choose open access for your next publication in PCCP – we are here every step of the way.

Have any questions? Visit our homepage or speak to a member of our editorial team.

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Celebrating 25 years of PCCP

27 Jun 2023

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.

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

12 Apr 2023

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.

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Welcome Anouk Rijs, our new Editorial Board Chair

18 Jan 2023

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.

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

09 Jan 2023

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.

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Celebrating our Perspective ‘DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science’

07 Dec 2022

Featured on the cover of Physical Chemistry Chemical Physics Issue 47, and selected as a PCCP HOT Article, “DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science” is already receiving a great deal of attention in the community.

The perspective, the first of its kind in PCCP, and the first such on Density Functional Theory (DFT), takes the form of a roundtable discussion featuring 70 authors, many of whom are active members of PCCP’s Advisory Board. The Perspective covers the history, present status, and future of density-functional theory (DFT), and adds up to an impressive 85 pages, with 777 references. Readers are encouraged to continue the exchange of views by contacting the authors.

Of the 26 total questions discussed by the authors, the topics ranged from the nebulous “What is DFT?” to the more specific “What format should workshops and conferences take in the future?”.

An example of the at times lively debate regarding DFT comes at question 3.8, “What has DFT told us about the real world?”, in which some authors such as Vincenzo Barone even question “what is the meaning of the “real world”?”.

A black and white image of Prof. Robert Jones

Co-author Dr. Robert Jones (Peter Grünberg Institut, Germany) noted “I participated in (and survived) the struggle of a small number of scientists to convince the overwhelming majority of theoretical chemists that density-functional calculations could play an important role in chemistry,” and expressed his hope that this rejection of unfamiliar ideas would not be repeated in the density-functional community.

Many authors noted that methods for the teaching and sharing of information about DFT have diversified during the ongoing pandemic and spoke favourably of the new mixture of hybrid online and in person options for workshops and conferences.

The myriad benefits of this, including reducing carbon footprints, improving accessibility, and benefitting scientists with caring responsibilities, were all noted favourably during the discussion.

In the spirit of the project, we asked some of the co-authors of this landmark perspective to share their thoughts on its development and its unique round-table discussion format.

Co-author Dr. Simen Kvaal (University of Oslo, Norway) noted that many of the 70 authors are “world famous in the quantum chemistry community”

A black and white image of Prof. Tim Gould

“It was a really pleasurable and unique opportunity to cover a breadth of DFT topics in a novel way,” said co-author Prof. Tim Gould (Griffith University, Australia), “The round table format forced me to think about some things in new ways and gave me a chance to see how others think, so was a valuable learning opportunity even prior to the final product.”

“I also consider it really valuable that the manuscript focused so much on theory, which doesn’t have the same “review”-style attention as DFT applications. From my personal perspective it was a good chance to clarify some misconceptions.”

You can read the perspective here.

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PCCP invites you to a new webinar series: “yPC Meets Industry – Start-ups in Chemistry”

01 Dec 2022

Physical Chemistry Chemical Physics (PCCP) is co-owned by 19 national physical chemistry and physics societies from around the world, including the Deutsche Bunsen-Gesellschaft (DBG), the German Bunsen Society for Physical Chemistry.

On behalf of PCCP and the young Physical Chemists, the early career network of the German Bunsen Society for Physical Chemistry, we invite you to their upcoming online seminar series “yPC Meets Industry”. In the course of this series, industry representatives will present their work profiles as physical chemists and you will have the option to ask them any question you’d like!

To kick things off this winter term, yPC will start with a talk on Start-ups in Chemistry. Dr. Michael Bauer (Carbolution Chemicals CmbH) and Dr. Benedict Diederich (openUC2 GmbH) will share their experiences on starting a company based on their research ideas – from the initial brainstorming to the first business plan! We hope this will serve as inspiration to many in attendance on how to bring their research ideas out into the world!

The lecture will take place on December 7 2022, 4 pm (CEST) via Zoom. Please register here and you will receive the link shortly before the seminar.

PCCP also invite you on behalf of DBG and yPC to join their mailing list to not miss any future updates on online seminars, award announcements and job postings.

See you next week!

Keep up with the latest news and developments from PCCP. Sign up for email alerts and explore our latest publications.

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