@PCCP

Physical Chemistry Chemical Physics - the home for high quality research in physical chemistry, chemical physics and biophysical chemistry at @RoySocChem

 Cambridge, UK
rsc.li/pccp
Joined March 2009
  • Tweets4.6K
  • Following544
  • Followers9.5K
579Media
PCCP and other @RoySocChem journals are now on Bluesky! 🦋 You can us there at bsky.app/profile/pccp.rsc.or… You can also find us on LinkedIn at linkedin.com/showcase/physic…
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Social media and connecting with our community – moving on from X. rsc.org/news-events/articles…
Social media – just like our partnerships, conferences, events and networks that span the globe – connects us with the wonderful worldwide chemical sciences community. As a community, we care about protecting our natural environment, about tackling discrimination to build a truly inclusive world, and about making cutting-edge chemistry accessible wherever it’s needed for the good of society. We have connected with our community on Twitter – now X – for 15 years, sharing our passion for the power of chemistry to change the world – and to make it more open, more green and more equal. But, as it becomes increasingly difficult to have constructive, evidence-based and respectful conversations on these topics we care deeply about, our community is leaving this platform. And consequently, so are we. From now on, we will not post on any of our Royal Society of Chemistry X accounts.

ALT Social media – just like our partnerships, conferences, events and networks that span the globe – connects us with the wonderful worldwide chemical sciences community. As a community, we care about protecting our natural environment, about tackling discrimination to build a truly inclusive world, and about making cutting-edge chemistry accessible wherever it’s needed for the good of society. We have connected with our community on Twitter – now X – for 15 years, sharing our passion for the power of chemistry to change the world – and to make it more open, more green and more equal. But, as it becomes increasingly difficult to have constructive, evidence-based and respectful conversations on these topics we care deeply about, our community is leaving this platform. And consequently, so are we. From now on, we will not post on any of our Royal Society of Chemistry X accounts.

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By linking electronic structure to inductive and resonance effects, a new framework can help quantify inductive and resonance effects exerted by substituents in aromatic systems, letting chemists more accurately predict Hammett parameters. chemistryworld.com/news/brid…

Bridging the gap between Hammett parameters and the electronic ...

Occupation of effective atomic orbitals used to quantify and predict Hammett parameters

chemistryworld.com
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Congratulations to the @RoySocChem poster prize winners at APATCC11 in Kobe, Japan! 🎉 @PCCP prize: Mridula Choudhary, IIT Hyderabad, India @digital_rsc prize: Rei Oshima, Waseda University, Japan @RSC_Japan
Mridula Choudhary receiving her poster prize for her poster entitled "Computational Insights into Titanium and Lithium-Catalyzed Hydroboration: Mechanistic Pathways and Reactivity Trends"

ALT Mridula Choudhary receiving her poster prize for her poster entitled "Computational Insights into Titanium and Lithium-Catalyzed Hydroboration: Mechanistic Pathways and Reactivity Trends"

Rei Oshima receiving his poster prize for his poster entitled: Direct Minimization Method for SCF Solution Using Givens Rotation and Error Backpropagation

ALT Rei Oshima receiving his poster prize for his poster entitled: Direct Minimization Method for SCF Solution Using Givens Rotation and Error Backpropagation

Both winners with their certificates and the conference organisers

ALT Both winners with their certificates and the conference organisers

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PCCP and @digital_rsc are delighted to be providing poster prizes at EuChemS CompChem 2025 this September! Submit your oral and poster abstracts by 30 April for a chance to present your work at this excellent conference! Find out more at eucompchem2025.unina.it
Promotional graphic for the European Conference in Computational and Theoretical Chemistry (EuChemS CompChem 2025).

ALT Promotional graphic for the European Conference in Computational and Theoretical Chemistry (EuChemS CompChem 2025).

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Excited to share our work "Ultrafast Excited-state Dynamics of 4-Hydroxychalcone: Role of Intramolecular Charge Transfer and Photoacidity" published in RSC Physical Chemistry Chemical Physics @PCCP Read more here: pubs.rsc.org/en/Content/Arti…

Ultrafast excited-state dynamics of 4-hydroxychalcone: role of intramolecular charge transfer and...

Diarylketones such as benzophenones, oxybenzones, chalcones and their derivatives exhibit promising applications as UV filters/sunscreen agents due to thei

pubs.rsc.org
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Read just accepted article in @PCCP @nanoscale_rsc @RSC_Energy doi.org/10.1039/D5CP00176E @ANRFIndia @CSIR_IND @IITIOfficial @deb
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This recent work is out now @PCCP : pubs.rsc.org/en/content/arti…

Accounting for the vibrational contribution to the configurational entropy in disordered solids...

Accounting for lattice vibrations to accurately determine the phase stabilities of site-disordered solids is a long-standing challenge in computational mat

pubs.rsc.org
Jack Yang@jackyang_csp
9 Dec 2022
Wrapping up the year with a preprint on @ChemRxiv chemrxiv.org/engage/chemrxiv…, a piece of work started pre-covid and finally ready to see the world.

Computational Material Database of Free-Standing 2D Perovskites | ChemRxiv

Inspired by the recent developments in the free-standing 2D complex oxide perovskite membranes and bulk 2D halide perovskite photoabsorbers, here, we put forward a new computational material database...

chemrxiv.org
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Unraveling the impact of binary vs. ternary alcohol solutions on the conformation and solvation of the SARS-CoV-2 receptor-binding domain - now published in Physical Chemistry Chemical Physics @PCCP pubs.rsc.org/en/content/arti…

Unraveling the impact of binary vs. ternary alcohol solutions on the conformation and solvation of...

The use of alcohol as hand sanitizer to prevent the spread of contamination of SARS-CoV-2 is known. In this work, a series of atomistic molecular dynamics

pubs.rsc.org
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Check out the fantastic @PCCP covers this month! Find out more about the articles that inspired them and view the full Cover Gallery on our blog blogs.rsc.org/cp/2025/04/14/… #ChemArt #SciArt
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Check out the fantastic @PCCP covers this month! Find out more about the articles that inspired them and view the full Cover Gallery on our blog blogs.rsc.org/cp/2025/03/04/… #ChemArt #SciArt
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We are delighted to announce that #PCCP, @ChemicalScience and @digital_rsc will be supporting WATOC 2025 in Oslo! 📆 Early bird registration has been extended until 𝟐𝟖 𝐅𝐞𝐛𝐫𝐮𝐚𝐫𝐲 𝟐𝟎𝟐𝟓 🔗 Find out more and register: watoc2025.no/
OSLO 2025: WATOC 2025: June 22-27, Oslo, Norway. Early Bird registration 28 February 2025

ALT OSLO 2025: WATOC 2025: June 22-27, Oslo, Norway. Early Bird registration 28 February 2025

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Check out the fantastic @PCCP covers this month! Find out more about the articles that inspired them and view the full Cover Gallery on our blog blogs.rsc.org/cp/2025/02/04/… #ChemArt #SciArt
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Poster deadline extended to 3 March 2025 for our @Faraday_D #FD_Gels Want to showcase your #supramolecular research? You now have one week to send us your abstract. Contribute to our understanding of this exciting field: rsc.li/gels-fd2025
Promotional banner for the Royal Society of Chemistry's event titled 'Advances in Supramolecular Gels' held from April 30 to May 2, 2025, in Glasgow, Scotland. The banner features a vibrant graphic of a gel-like structure on the right and includes details of the poster abstract submission deadline on March 3, 2025. A 'Submit now' button for the Faraday Discussions is also displayed.

ALT Promotional banner for the Royal Society of Chemistry's event titled 'Advances in Supramolecular Gels' held from April 30 to May 2, 2025, in Glasgow, Scotland. The banner features a vibrant graphic of a gel-like structure on the right and includes details of the poster abstract submission deadline on March 3, 2025. A 'Submit now' button for the Faraday Discussions is also displayed.

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. @PCCP (open) 1H isotropic chemical shift metrics for NMR crystallography of powdered molecular organics, Fatemeh Zakeria and Cory M. Widdifield* @CoryWiddifield @UofRegina Department of Chemistry & Biochemistry, University of Regina pubs.rsc.org/en/Content/Arti… #NMRchat #NMR 🧲

1H isotropic chemical shift metrics for NMR crystallography of powdered molecular organics†

Hydrogen magnetic shielding values from gauge including projector augmented wave (GIPAW) density functional theory (DFT) calculations, when combined with e

pubs.rsc.org
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Very grateful to @PCCP for showcasing the latest published work of @QCT_USFQ as the back cover of the journal's 2025 issue 5. Link to the paper: doi.org/10.1039/D4CP04332D
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The work below is now accepted in @PCCP ! This open-access study about how 91Zr NMR can be applied to investigate local structure in metal-organic frameworks can be found at: doi.org/10.1039/D4CP03704A @westernuScience @zhang_wanli @NationalMagLab @amrit_venkatesh @aaronrossini
Bryan Lucier@bryan_lucier
3 Sep 2024
A little @ChemRxiv sneak preview of a collaboration between the Huang group @westernuchem @westernuScience, @NationalMagLab, @amrit_venkatesh, and @aaronrossini: using 91Zr NMR spectroscopy to examine zirconium metal-organic frameworks. Great work from first author @zhang_wanli !
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Happy to share our latest paper in @PCCP! We characterise a polymetallic seahorse-structure in non-crystalline phases, and found some intriguing cyclisation reactions going on in the gas phase! Many thanks to everyone involved! pubs.rsc.org/en/Content/Arti…
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We're proud to announce that we are supporting @ECAMP15_Ibk with poster prizes from @PCCP and @nanoscale_rsc! Find out more about the event at ecamp15.org/ and submit your abstracts for the hot-topic talks before 1 March 2025!
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Digital Discovery and @PCCP are proud to sponsor poster awards at the upcoming meeting on Uncertainty Quantification in Atomistic Modeling: from Uncertainty-Aware Density Functional Theory to Machine Learning. Find out more and register: cecam.org/workshop-details/u…
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