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Chemical Science @chemicalscience.rsc.org · 1d

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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Physical Chemistry Chemical Physics @pccp.rsc.org · 1d

📢 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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Physical Chemistry Chemical Physics @pccp.rsc.org · 2d

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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Digital Discovery @digital-discovery.rsc.org · 9d

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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ČervinkaGroup @cervinkagroup.bsky.social · 9d

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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Yoichi Sasaki @yoichisasaki.bsky.social · 7d

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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Physical Chemistry Chemical Physics @pccp.rsc.org · 20d

Out now and open access in PCCP! 🔓

Christian Merten @mertenlab.bsky.social · 21d

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

Physical Chemistry Chemical Physics @pccp.rsc.org · 27d

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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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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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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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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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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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...

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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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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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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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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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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

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

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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Physical Chemistry Chemical Physics @pccp.rsc.org · Jul 1

What's HOT in physical chemistry and chemical physics? Find out today in our PCCP 2025 HOT article collection 🔥

Read them for free here:

pubs.rsc.org/en/journals/...

A P-C-C-P promotional graphic with the main title "2025 P-C-C-P HOT articles" and the sub-heading "hand-picked by our Editors and Reviewers. Read them all here: rsc.li/pccp-hot25

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Royal Society of Chemistry @rsc.org · Jul 1

Publishing your research in a themed collection boosts your discoverability. Get your next article seen in our new cross-journal collection that celebrates the International Year of Quantum Science and Technology.

Learn more details ➡️ buff.ly/g5CdDlM
#ChemSky

Promotional banner by the Royal Society of Chemistry featuring a call for papers on quantum science and technology, with a background of abstract, colourful scientific imagery.

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Dr Bee Hockin @beehockin.bsky.social · Jun 30

Hey #chemsky and #compchemsky - we're welcoming submissions to this @pccp.rsc.org Festschrift on topics including:

  • Molecular reaction dynamics
  • Computational chemical dynamics
  • Potential energy surfaces & free energy landscapes
  • Electronic structure theory & computation

Physical Chemistry Chemical Physics @pccp.rsc.org · Jun 30

We're welcoming submissions to a new Festschrift focusing on the structure and dynamics of chemical systems in honour of N Sathyamurthy for his 75th birthday!

Submission deadline 30 November 2025

Find out more about the collection's scope and details at blogs.rsc.org/cp/2025/06/3...

Graphic advertising call for papers for a Festschrift honouring N. Sathyamurthy, featuring a photo of Prof Sathyamurthy.

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Physical Chemistry Chemical Physics @pccp.rsc.org · Jun 30

We're welcoming submissions to a new Festschrift focusing on the structure and dynamics of chemical systems in honour of N Sathyamurthy for his 75th birthday!

Submission deadline 30 November 2025

Find out more about the collection's scope and details at blogs.rsc.org/cp/2025/06/3...

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Dr Bee Hockin @beehockin.bsky.social · Jun 24

Another great talk from a @pccp.rsc.org Associate Editor at #WATOC2025, this time it's Lars Goerigk presenting work on time-dependent long-range corrected double-hybrids! #compchemsky

Prof. Lars Goerigk presenting in a conference hall at WATOC 2025 in Norway

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