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Physical Chemistry Chemical Physics
@pccp.rsc.org
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An international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. 🌐 Website rsc.li/PCCP
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pccp.rsc.org
Physical Chemistry Chemical Physics @pccp.rsc.org · Feb 28
Good morning #chemsky – you can now find us @pccp.rsc.org 🎉

Follow us for updates on cutting-edge research in physical chemistry, chemical physics and biophysical chemistry, and watch our testimonial video on what makes PCCP exceptional below! ⚛ @rsc.org

youtu.be/iLJziY5bzxI
What Makes PCCP Exceptional?
YouTube video by Royal Society Of Chemistry
youtu.be
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pccp.rsc.org
Physical Chemistry Chemical Physics @pccp.rsc.org · 2h
We are very grateful to be welcomed to IISc Bengaluru for another fantastic meeting of the PCCP Editorial Board. Many thanks to Prabal Maiti and colleagues for hosting, and to the RSC India office for their support. We look forward to welcoming the PCCP community to tomorrow's SPHERE symposium!
A photo of the P-C-C-P Editorial Board and colleagues from the R-S-C standing in front of a large statue and trees at I-I-Sc Bengaluru. From left to right: Lijina MP, Keith Gordon, Anouk Rijs, Michael Rowan, Maria Lucia Curri, Prabal Maiti, Spiridoula Matsika, Henry "Fritz" Schaefer, and Aparna Ganguly.
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Reposted by Physical Chemistry Chemical Physics
beehockin.bsky.social
Dr Bee Hockin @beehockin.bsky.social · 5d
Excited to share that the Editorial that I co-wrote with @anoukrijs.bsky.social celebrating the 25th anniversary of PCCP is published online and free to access 🥳

Give it a read, and enjoy free access to all 104 fantastic articles in our anniversary collection until January 2026! #chemsky
PCCP 25th anniversary collection
A collection of articles celebrating the 25th anniversary of PCCP.
pubs.rsc.org
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pccp.rsc.org
Physical Chemistry Chemical Physics @pccp.rsc.org · 5d
PCCP is delighted to to celebrate our 25th Anniversary with you with a collection of more than 100 insightful articles from the PCCP community #chemsky

All papers are now online and free to access until 10th January 2026!

Read the full collection:

pubs.rsc.org/en/journals/...
An R-S-C promotional graphic for the PCCP 25th Anniversary Issue themed collection. The graphic includes photos of the guest editors, Henry “Fritz” Schaefer (University of Georgia, PCCP Deputy Chair of the Editorial Board) and Julie MacPherson (university of Warwick, PCCP Ownership Board member). The tagline reads “Published and free to access”.
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Reposted by Physical Chemistry Chemical Physics
nfdi4chem.de
NFDI4Chem @nfdi4chem.de · 6d
Congratulations to Stefan Kast & team: with his publication on "The euroSAMPL1 pKa blind prediction [...] challenge", he not only made it onto the cover of @pccp.rsc.org, but also onto the hotlist of the most read articles of 2025 🏆.

https://t1p.de/trnkw
##RSCPhys
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Reposted by Physical Chemistry Chemical Physics
tschnappinger.bsky.social
Thomas Schnappinger @tschnappinger.bsky.social · 6d
Just accepted in @pccp.rsc.org 🎉 #chemsky #compchemsky
In Lorenzo's @lostaino.bsky.social new paper we follow the nonadiabatic dynamics of meta-Methylbenzophenone! Together with @tqdspec.bsky.social we combine quantum dynamics and advanced X-ray spectroscopy techniques:
doi.org/10.1039/D5CP...
Simulation of time-resolved site-selective X-ray spectroscopy tracing nonadiabatic dynamics in meta-Methylbenzophenone
Benzophenone and its derivatives are important diaryl ketone building blocks that have applications ranging from UV blockers to organic optoelectronics. This class of substances exhibits efficient int...
doi.org
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Reposted by Physical Chemistry Chemical Physics
chemicalscience.rsc.org
Chemical Science @chemicalscience.rsc.org · 8d
New articles have been added to our 6th ERC Grantees Conference 2025 themed collection - read them here!

pubs.rsc.org/en/Jour...

This cross-journal collection showcases work from the speakers and delegates from this year’s 6th ERC Grantees Conference (Porvoo, Finland, 10-12 June 2025).
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pccp.rsc.org
Physical Chemistry Chemical Physics @pccp.rsc.org · 8d
📢 Themed Collection in memory of David R. Yarkony:
Nonadiabatic events & conical intersections

🧪 Highlighting recent advances in nonadiabatic processes, conical intersections & their impact across physical chemistry.

🗓️ Submit by 1 June 2026

🔗 blogs.rsc.org/cp/2025/10/0...

@rsc.org #chemsky #PCCP
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pccp.rsc.org
Physical Chemistry Chemical Physics @pccp.rsc.org · 9d
The DBG, a co-owner society of PCCP, invites nominations for the following prizes in physical chemistry by Oct 15, 2025 #chemsky

• Ewald Wicke Prize
• Nernst-Haber-Bodenstein Prize
• van 't Hoff Prize
• Agnes Pockels Doctoral Prize (self-nomination)

More information:

www.bunsen.de/awards
Ausschreibungen
Leer
www.bunsen.de
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Reposted by Physical Chemistry Chemical Physics
digital-discovery.rsc.org
Digital Discovery @digital-discovery.rsc.org · 16d
Yee Chit Wong of @uni-of-warwick.bsky.social has won the Digital Discovery and @pccp.rsc.org poster prize at the Materials and Molecular Modelling Hub Conference, for "First-Principles Defect and Migration Barrier Studies of Correlated Oxides with Machine Learning Perspectives". Congratulations!
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Reposted by Physical Chemistry Chemical Physics
cervinkagroup.bsky.social
ČervinkaGroup @cervinkagroup.bsky.social · 15d
Is sulphur an odd guy in #molecular_crystals? Read more in our @pccp.rsc.org paper: pubs.rsc.org/en/content/a...
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Reposted by Physical Chemistry Chemical Physics
yoichisasaki.bsky.social
Yoichi Sasaki @yoichisasaki.bsky.social · 13d
Glad to hear that the our work on azulene dimers was selected as the 2025 HOT PCCP article! @pccp.rsc.org doi.org/10.1039/D5CP...
Ultrafast nonradiative decay from higher-lying excited states in azulene-dimers
The anti-Kasha fluorescence nature of azulene has been explained by the large energy gap between the second excited state and the lowest excited singlet state. While such property is expected to be pe...
doi.org
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pccp.rsc.org
Physical Chemistry Chemical Physics @pccp.rsc.org · 27d
Out now and open access in PCCP! 🔓
mertenlab.bsky.social
Christian Merten @mertenlab.bsky.social · 27d
Finally out in @pccp.rsc.org: Our VCD study on Ace-Trp-nPr describes an approach to guide the micro-solvation based spectra analyis with data on conformational and solvation preferences obtained from MD simulations.

▶️ doi.org/10.1039/D5CP...
@grk2376.bsky.social @solvationsci.bsky.social
A VCD study on micro-solvation and self-aggregation of N-acetyl tryptophan propylamide
The analysis of VCD spectra recorded in hydrogen bonding solvents often requires the explicit consideration of solute–solvent interactions in the DFT-based spectral calculations. While such a micro-so...
doi.org
pccp.rsc.org
Physical Chemistry Chemical Physics @pccp.rsc.org · Sep 11
We’re thrilled to announce that 𝐏𝐫𝐨𝐟. 𝐊𝐚𝐢 𝐒. 𝐄𝐱𝐧𝐞𝐫 has been selected as the 𝟐𝟎𝟐𝟓 𝐏𝐂𝐂𝐏 𝐄𝐦𝐞𝐫𝐠𝐢𝐧𝐠 𝐈𝐧𝐯𝐞𝐬𝐭𝐢𝐠𝐚𝐭𝐨𝐫 𝐋𝐞𝐜𝐭𝐮𝐫𝐞𝐬𝐡𝐢𝐩 𝐀𝐰𝐚𝐫𝐝 recipient 🎉

🔗 blogs.rsc.org/cp/2025/09/0...

@rsc.org @unidue.bsky.social #PCCP #EmergingInvestigator #PhysicalChemistry #ChemicalPhysics #BiophysicalChemistry
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pccp.rsc.org
Physical Chemistry Chemical Physics @pccp.rsc.org · Aug 21
Check out the PCCP covers for this month! #SciArt #ChemArt

Find out more about the articles that inspired them and view the full Cover Gallery on our blog below 🎨🧪

blogs.rsc.org/cp/2025/06/0...

@rsc.org
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pccp.rsc.org
Physical Chemistry Chemical Physics @pccp.rsc.org · Jul 29
There’s still time to submit your computational chemistry, catalysis, and materials science papers to our collection honouring Prof. Jumras Limtrakul! 📢 #compchemsky

📅 Deadline extended until 30th October 2025

Read the first papers published in the collection:

pubs.rsc.org/en/journals/...
An R-S-C promotional graphic for the themed collection "Honouring Jumras Limtrakul: A Festschrift in PCCP on advances in computational chemistry and catalysis" guest edited by Thana Maihom and Chularat Wattanakit. Deadline extended for submissions until 30 October. A photo of Prof. Limtrakul smiling and holding a molecular model is on the right hand side of the image.
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Reposted by Physical Chemistry Chemical Physics
tsumatomo-0727.bsky.social
Yoshiteru Matsumoto @tsumatomo-0727.bsky.social · Jul 23
(7/23) Our article has been published in PCCP (@pccp.rsc.org) today.
doi.org/10.1039/D5CP...
Solvent-dimer-mediated clusters as a microscopic model of solution: IR spectroscopy and density functional theory of jet-cooled pyrrole–tetrahydrofuran clusters
A solvated cluster in a supersonic jet serves as a microscopic model of a bulk solution. Generally, a 1-1 cluster of an organic solute with a simple solvent molecule is considered the smallest solvate...
doi.org
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Reposted by Physical Chemistry Chemical Physics
deviprasanna112.bsky.social
Dr. Devi Prasanna Behera @deviprasanna112.bsky.social · Jul 26
Glad to share that our work recently published in @pccp.rsc.org pubs.rsc.org/en/content/a...
Regulation of protein disaggregation by the hydrophobic chain length of ammonium-based ionic liquids
Protein aggregation and disaggregation are critical in determining biomolecular stability and function. This study explores the influence of ammonium-based ionic liquids with varying hydrophobic chain...
pubs.rsc.org
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Reposted by Physical Chemistry Chemical Physics
digital-discovery.rsc.org
Digital Discovery @digital-discovery.rsc.org · Jul 22
Digital Discovery and @pccp.rsc.org are proud to join other RSC journals in sponsoring prizes at this year's MMM Hub Conference. The conference runs 15-18 September in at Keele University. Early bird registration closes 3 August - find out more at the link below:

thomasyoungcentre.or...
The MMM Hub logo
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Reposted by Physical Chemistry Chemical Physics
qchemsoftware.bsky.social
Q-Chem @qchemsoftware.bsky.social · Jul 14
Did you know that Q-Chem's TD-DFT engine has spin-orbit coupling? Calculate L- and M-edge X-ray and XUV spectra at very low cost! doi.org/10.1039/D5CP...
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Reposted by Physical Chemistry Chemical Physics
spidocs.bsky.social
SPIDoc's - MSCA Doctoral Network @spidocs.bsky.social · Jul 16
🎉Congratulations to the SPIDoc's teams and colleagues for the recent publication
"X-ray spectroscopy meets native mass spectrometry: probing gas-phase protein complexes"
👉https://doi.org/10.1039/D5CP00604J

🔥Selected as 2025 Physical Chemistry Chemical Physics HOT article🔥 @rsc.org
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Reposted by Physical Chemistry Chemical Physics
qchemsoftware.bsky.social
Q-Chem @qchemsoftware.bsky.social · Jul 21
Congratulations to Q-Chem developers and collaborators on their PCCP Hot Paper!

From author Xiao Liu: "In this work, we present a thorough investigation into the unexpectedly large RMSDs for the ωB97X-D3 functional previously reported on the RDB7 dataset (~12,000 reactions)..." (🧵1/4)
Text reads: "Revisiting a large and diverse data set for barrier heights and reaction energies: best practices in density functional theory calculations for chemical kinetics. Xiao Liu, Kevin A. Spiekermann, Angiras Menon, William H. Green, and Martin Head-Gordon. PCCP. May 2025."
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Reposted by Physical Chemistry Chemical Physics
spidocs.bsky.social
SPIDoc's - MSCA Doctoral Network @spidocs.bsky.social · Jul 17
📣 PUBLICATION AND COVER ALERT!
"Structural stability of chromophore-grafted Ubiquitin mutants in vacuum"

🎉 Congratulations to SPIDoc's and colleagues!

Read full article here 👉 doi.org/10.1039/D5CP...
@rsc.org

✨ COVER @pccp.rsc.org 👇
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Reposted by Physical Chemistry Chemical Physics
drdjulia.bsky.social
Dr. Julia @drdjulia.bsky.social · Jul 11
Our paper in Phys. Chem. Chem. Phys. @pccp.rsc.org with @runofthephill.bsky.social on MOF self-assembly simulations is online now, a.k.a. Lego® for MOFs.

We demonstrate the spontaneous assembly of rationally designed, coarse-grained, rigid-body models of 34 distinct MOF nets, ...
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Reposted by Physical Chemistry Chemical Physics
jnknssj.bsky.social
Stephen J Jenkins @jnknssj.bsky.social · Jul 1
Announcing the publication of our latest paper – “Mechanistic Diversity in the Reactive Adsorption of Chlorine Trifluoride on Monohydrogenated Silicon” – free to download from @pccp.rsc.org #ChemSky #CompChemSky
Mechanistic diversity in the reactive adsorption of chlorine trifluoride on monohydrogenated silicon
We present first-principles molecular dynamic simulations of chlorine trifluoride impinging upon the monohydrogenated Si{001} surface. Our computed trajectories reveal a rich variety of reactive adsor...
pubs.rsc.org
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Reposted by Physical Chemistry Chemical Physics
koehngroup.bsky.social
Koehn group (theoretical chemistry) @koehngroup.bsky.social · Jul 1
Big thanks to the @pccp.rsc.org Editorial Board for selecting our recent article on spin-orbit coupling in multireference coupled-cluster theory (doi.org/10.1039/D5CP...) for the 2025 HOT PCCP articles list. We appreciate the distinction.
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