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Festschrift for Judith Herzfeld: spectroscopic and theoretical studies of biomolecules, aqueous solutions, and materials

23 Dec 2025
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We are delighted to announce that the PCCP themed collection Festschrift Judith Herzfeld: spectroscopic and theoretical studies of biomolecules, aqueous solutions, and materials, is now online and free to access until 30 March 2026. Read the collection for free here. 

The themed collection ‘Festschrift for Judith Herzfeld: spectroscopic and theoretical studies of biomolecules, aqueous solutions, and materials’ brings together a broad range of work, including both methodological developments and novel applications. Highlights include nuclear magnetic resonance spectroscopy of biomolecules; studies of self-assembly and crowding-induced order; modelling of water and aqueous solvation; and action mechanisms of membrane transporters and photoreceptors. This special issue provides a compelling view of modern experimental and theoretical approaches to understanding the general physical-chemical principles underlying complex phenomena in biomolecules, aqueous solutions and materials.  

The collection includes: 

Editorial
Festschrift for Judith Herzfeld: spectroscopic and theoretical studies of biomolecules, aqueous solutions, and materials
Ana-Nicoleta Bondar, Leonid S. Brown, Hideki Kandori and Vladimir Ladizhansky
Phys. Chem. Chem. Phys., 2025, 27, 3529-3530 DOI: 10.1039/D4CP90218A 

Perspective
Art, fact and artifact: reflections on the cross-talk between theory and experiment
Judith Herzfeld
Phys. Chem. Chem. Phys., 2024, 26, 9848-9855 DOI: 10.1039/D4CP00005F 

Paper 
In silico cooling rate dependent crystallization and glass transition in n-alkanes
Santanu Santra and Noam Agmon
Phys. Chem. Chem. Phys., 2025, 27, 8731-8745 DOI: 10.1039/D4CP02581D 

Paper
The retinal chromophore environment in an inward light-driven proton pump studied by solid-state NMR and hydrogen-bond network analysis
Marie Pinto, Maryam Saliminasab, Andrew Harris, Michalis Lazaratos, Ana-Nicoleta Bondar, Vladimir Ladizhansky and Leonid S. Brown
Phys. Chem. Chem. Phys., 2024, 26, 24090-24108 DOI: 10.1039/D4CP02611J 

Paper
Low-temperature FTIR spectroscopy of the L/Q switch of proteorhodopsin
Tatsuro Nishikino, Teppei Sugimoto and Hideki Kandori
Phys. Chem. Chem. Phys., 2024, 26, 22959-22967 DOI: 10.1039/D4CP02248C 

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

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PCCP Cover Gallery 2025

11 Dec 2025
By .

 

Issue 48

Radiation damage to amino acids, peptides and DNA-binding proteins: the influence of water directly monitored by X-ray photoelectron spectroscopy

Dorothea C. Hallier, Jörg Radnik, Paul M. Dietrich, Harald Seitz and Marc Benjamin Hahn

Phys. Chem. Chem. Phys., 2025, 27, 25789 DOI:10.1039/D5CP01887K

 The simulation of X-ray absorption spectra including vibronic coupling: application of the QD-DFT/MRCI(2) method

Martha Yaghoubi Jouybari, Simon P. Neville and Michael S. Schuurman

Phys. Chem. Chem. Phys., 2025, 27, 25811 DOI:10.1039/D5CP02832A

Issue 47

Fixed node-diffusion Monte Carlo achieves chemical accuracy in predicting substituent effects on activation energies and reaction enthalpies for methyl radical addition to substituted olefins

Timothy B. Huber and Ralph A. Wheeler

Phys. Chem. Chem. Phys., 2025, 27, 25282 DOI:10.1039/D5CP02300A

 Aromatic M12B60 (M = Y, Lu) metallo-borospherenes for reversible hydrogen storage

Yi-Sha Chen, Jing-Jing Guo, Peng-Bo Liu, Hui-Yan Zhao, Jing Wang and Ying Liu

Phys. Chem. Chem. Phys., 2025, 27, 25292 DOI:10.1039/D5CP03352G

 Towards quantitative prediction of proton chemical shifts in imidazolium chloride ionic liquids by computational NMR

Ruijian Zhu, Tianying Yan, Yanting Wang and Giacomo Saielli

Phys. Chem. Chem. Phys., 2025, 27, 25310 DOI:10.1039/D5CP03322E

 Ex situ characterization of the precursors of incipient nanoparticles in a laminar diffusion flame of ethylene

Harsh Chaliyawala, Erin McCaughey, Xavier Mercier, J. Houston Miller, Myriam Moreau, Nicolas Nuns, Pardis Simon and Alessandro Faccinetto

Phys. Chem. Chem. Phys., 2025, 27, 25300 DOI:10.1039/D5CP02594J

Issue 46

The role of electron spin in molecular photochemical and photophysical processes: theory and experiment

Shirin Faraji, Martin Kleinschmidt, Bernd Engels and Andreas Dreuw

Phys. Chem. Chem. Phys., 2025, 27, 24686 DOI:10.1039/D5CP90190A

 Finding the temperature window for atomic layer deposition of ruthenium metal via efficient phonon calculations

Alexandr Fonari, Simon D. Elliott, Casey N. Brock, Yan Li, Jacob Gavartin and Mathew D. Halls

Phys. Chem. Chem. Phys., 2025, 27, 24704 DOI:10.1039/D5CP02945G

 Role of viologen substituents and host size in the gas-phase fragmentation of cucurbituril–viologen host–guest complexes

Hugo Y. Samayoa-Oviedo, Daniel M. Hristov, Bethany A. Phillips and Julia Laskin

Phys. Chem. Chem. Phys., 2025, 27, 24713 DOI:10.1039/D5CP03029C

Issue 45

Statistical vs. direct dissociation of molecular dications

Vaibhav Singh, Kovi Bodek, Gönenç Moğol, Chuan Cheng, Carlos A. Trallero-Herrero, Thomas Weinacht and Spiridoula Matsika

Phys. Chem. Chem. Phys., 2025, 27, 24159 DOI:10.1039/D5CP02269J

 Magnetic interactions as a pivotal determinant in stabilizing a novel AgIIAgIIIF5 polymorph with high-spin AgIII

Daniel Jezierski, Paolo Barone and Wojciech Grochala

Phys. Chem. Chem. Phys., 2025, 27, 24167 DOI:10.1039/D5CP02086G

 A sodium ion-selective photosensitizer: dibrominated F-BODIPY as a fluorescence imaging and therapeutic agent

Thomas Schwarze, Mazen Al Akrami, Julian Heinrich, Vinja Hergl, Eric Sperlich, Alexandra Kelling, Tobias Sprenger, Nicolas Jahn, Tillmann Klamroth and Nora Kulak

Phys. Chem. Chem. Phys., 2025, 27, 24178 DOI:10.1039/D5CP03172A

Issue 44

Understanding contrasting S2 → S1 internal conversion rates in boron-dipyrromethene derivatives via multi-configuration time-dependent hartree method

Neethu Anand, Munnyon Kim, Changmin Lee, Jinhyuk Ma and Taiha Joo

Phys. Chem. Chem. Phys., 2025, 27, 23550 DOI:10.1039/D5CP02771C

 Carbon support curvature modulates CO2 activation on molybdenum carbide clusters

Wei Cao, Francesc Viñes and Francesc Illas

Phys. Chem. Chem. Phys., 2025, 27, 23561 DOI:10.1039/D5CP02714D

 Electronic charge density distortions due to dispersion: physically meaningful DMA multipoles for H2, HeH, and He⋯He

Nathan D. Jansen, Hua-Kuang Lee and Katharine L. C. Hunt

Phys. Chem. Chem. Phys., 2025, 27, 23584 DOI:10.1039/D5CP01955A

 Nanoscopic feldspar islands on K-feldspar microcline (001)

Tobias Dickbreder, Franziska Sabath, Florian Schneider, Uwe Güth, Ralf Bechstein and Angelika Kühnle

Phys. Chem. Chem. Phys., 2025, 27, 23574 DOI:10.1039/D5CP00610D

Issue 43

High-resolution UV spectroscopy of the chiral molecule 1-phenylethanol

Shilpa Yadav, JuHyeon Lee, Gerard Meijer and Sandra Eibenberger-Arias

Phys. Chem. Chem. Phys., 2025, 27, 22906 DOI:10.1039/D5CP02854J

 Investigation of 6,7,8-trimethyllumazine and its radicals by NMR and photo-CIDNP spectroscopy

Sabrina Panter, Boris Illarionov, Jing Chen, Adelbert Bacher, Markus Fischer and Stefan Weber

Phys. Chem. Chem. Phys., 2025, 27, 22911 DOI:10.1039/D5CP02105G

 Multiconfigurational electronic structure calculations explain the role of ligands in g-tensor anisotropy for RuIII complexes

Pavel Pokhilko and Yulia Pushkar

Phys. Chem. Chem. Phys., 2025, 27, 22937 DOI:10.1039/D5CP03298A

 (De)coding SABRE of [1-13C]pyruvate

Salvatore Mamone, Federico Floreani, Ahmed Mohammed Faramawy, Claudia Graiff, Lorenzo Franco, Marco Ruzzi, Cristina Tubaro and Gabriele Stevanato

Phys. Chem. Chem. Phys., 2025, 27, 22924 DOI:10.1039/D5CP01773D

Issue 42

The nuclear magneto-electric response of a chiral molecule via molecular dynamics in a time-dependent electric field

Mateusz A. Słowiński, Juha Vaara and Piotr Garbacz

Phys. Chem. Chem. Phys., 2025, 27, 22343 DOI:10.1039/D5CP02294K

 Accelerating drug discovery for Disease X via an AlphaFold2 driven drug repositioning strategy

Huixuan Zhao, Wentao Qi, Ke Liu, Jiayi Zhao, Xueping Hu and Weiqiao Deng

Phys. Chem. Chem. Phys., 2025, 27, 22354 DOI:10.1039/D5CP01365H

 Nanoparticle-assisted dynamic nuclear polarization in liquids

Beatrice Bernadette Mascitti, Giordano Zanoni, Alex van der Ham, Luming Yang, Lorenzo Franco, Fabrizio Mancin, Federico Rastrelli and Tomas Orlando

Phys. Chem. Chem. Phys., 2025, 27, 22366 DOI:10.1039/D5CP02465J

Issue 41

In situ observation of polyurea formation by rapid-scan time-resolved infrared spectroscopy

Yasuko Koshiba, Satoshi Atsumi, Tatsuya Fukushima, Shohei Horike and Kenji Ishida

Phys. Chem. Chem. Phys., 2025, 27, 21871 DOI:10.1039/D5CP02518D

 Electron stopping power of α-particles in silicon regulated by ultrashort pulse lasers

Ya-Ting Sun, Xiao-Ning Yang, Xin Shen, Feng Wang and Lan Jiang

Phys. Chem. Chem. Phys., 2025, 27, 21878 DOI:10.1039/D5CP03149D

Issue 40

Reactivity of polonium towards quartz surfaces

Katharina Hermainski, Alexander Yakushev, Dominik Dietzel, Christoph Emanuel Düllmann, Jochen Ballof, Pavol Mošat’, Felix Sprunk, Pavel Bartl, Jan John, Jörg Krier, Mojmír Němec, Jon Petter Omtvedt and Jan Štursa

Phys. Chem. Chem. Phys., 2025, 27, 21414 DOI:10.1039/D5CP02381E

 First-principles insights into structure and magnetism in ultra-small tetrahedral iron oxide nanoparticles

Valentína Berecová, Martin Friák, Naděžda Pizúrová and Jana Pavlů

Phys. Chem. Chem. Phys., 2025, 27, 21424 DOI:10.1039/D5CP01415H

Issue 39

Direct measurements for the kinetics of C–C bond fission in the high temperature decomposition of isopropanol

John H. Kim, Keunsoo Kim, Sebastian L. Peukert, Joe V. Michael, Raghu Sivaramakrishnan, Margaret S. Wooldridge and Robert S. Tranter

Phys. Chem. Chem. Phys., 2025, 27, 20983 DOI:10.1039/D5CP02482J

 A systematic study of oxide passivation induced by chemical composition and microstructure regulation in high entropy alloys

Jianqiao Yu, Panhua Shi, Yiying Yang, Rongchuan Li, Jiaxuan Si, Fan Yang and Yuexia Wang

Phys. Chem. Chem. Phys., 2025, 27, 21009 DOI:10.1039/D5CP02698A

 Novel chalcogen and halogen surface functional groups for tuning the mechanical properties of TMDs/MXenes heterojunctions

Yuqian Zhang, Zhiwei Liu, Siyu Zheng, Changyang Yu, Siliang Yue, Chenliang Li and Hui Qi

Phys. Chem. Chem. Phys., 2025, 27, 20994 DOI:10.1039/D5CP01389E

Issue 38

Nuclear quantum effects on intramolecular hydrogen bonds and backbone structures in biuret analogues

Kotomi Nishikawa, Hikaru Tanaka, Kazuaki Kuwahata, Masanori Tachikawa and Taro Udagawa

Phys. Chem. Chem. Phys., 2025, 27, 20474 DOI:10.1039/D5CP02587G

Issue 37

Wetting behavior of polyoxyethylene-type nonionic surfactant with multi-branched chains on solid surfaces

Risa Kawai, Nana Tsutsui, Kotoha Ueno, Shiho Yada, Masashi Ohno, Toshinari Koda and Tomokazu Yoshimura

Phys. Chem. Chem. Phys., 2025, 27, 19642 DOI:10.1039/D5CP02321A

 Ion-partitioning effect promotes the electroosmotic mixing of non-Newtonian fluids in soft-patterned microchannels

Sumit Kumar Mehta, Prateechee Padma Behera, Abhishek Dutta, Bhashkar Jyoti Sharma, Anubhab Gaurav Borah, Pragyan Bora, Subhrajit Borah, Somchai Wongwises and Pranab Kumar Mondal

Phys. Chem. Chem. Phys., 2025, 27, 19662 DOI:10.1039/D5CP02072G

 Light-induced electron spin qubit coherences in the purple bacteria reaction center protein

Jasleen K. Bindra, Jens Niklas, Yeonjun Jeong, Ahren W. Jasper, Lisa M. Utschig and Oleg G. Poluektov

Phys. Chem. Chem. Phys., 2025, 27, 19651 DOI:10.1039/D4CP03971H

Issue 36

The euroSAMPL1 pKa blind prediction and reproducible research data management challenge

Nicolas Tielker, Michel Lim, Patrick Kibies, Juliana Gretz, Björn Hein-Janke, Christian Chodun, Ricardo A. Mata, Paul Czodrowski and Stefan M. Kast

Phys. Chem. Chem. Phys., 2025, 27, 18855 DOI:10.1039/D5CP01448D

Issue 35

Excited-state antiaromaticity relief in photoactive amine–boranes promotes transfer hydrogenation to electron-poor olefins

Enrique M. Arpa

Phys. Chem. Chem. Phys., 2025, 27, 18121 DOI:10.1039/D5CP02226F

 MAR_CCT: Marburg program for modelling charge carrier transport

Martin Schäfer and Karl-Michael Weitzel

Phys. Chem. Chem. Phys., 2025, 27, 18128 DOI:10.1039/D5CP01926E

Issue 34

pH-Dependent absorption spectra of aqueous 4-imidazolecarboxaldehyde: theoretical and experimental insights into a marine chromophore proxy

Lily J. Watson, Elizabeth Scholer, Caroline H. V. Calvert and Juan G. Navea

Phys. Chem. Chem. Phys., 2025, 27, 17673 DOI:10.1039/D5CP01553G

 Conformer specific photophysical properties of an analog of the green fluorescent protein chromophore anion

A. G. S. Lauridsen, A. P. Rasmussen, N. Klinkby and L. H. Andersen

Phys. Chem. Chem. Phys., 2025, 27, 17686 DOI:10.1039/D5CP02407B

Issue 33

A coarse-grained simulation toolkit for metal–organic framework synthesis

Reum N. Scott, Phillip J. Milner and Julia Dshemuchadse

Phys. Chem. Chem. Phys., 2025, 27, 17183 DOI:10.1039/D5CP02121A

 Harnessing electrochemical CO2 reduction and assisted water electrolysis via constrained thermodynamic modeling

Jinuk Choi, Hyojung Lim, Subramani Surendran, Seonghyeon Park, Junho Shim, Gyoung Hwa Jeong and Uk Sim

Phys. Chem. Chem. Phys., 2025, 27, 17198 DOI:10.1039/D5CP01408E

 Quantum dynamics of the temporary capture of light atoms by superfluid helium nanodroplets at very low collision energies (≈1–13 meV): the case of the hydrogen atom and its isotopes

Michael Sternberg, Stephen K. Gray and Miguel González

Phys. Chem. Chem. Phys., 2025, 27, 17212 DOI:10.1039/D5CP01498K

Issue 32

Temperature-driven reaction pathways of gas-phase protonated glycolaldehyde formation and dissociation

Weiqi Wang, Xiangyue Liu and Jesús Pérez-Ríos

Phys. Chem. Chem. Phys., 2025, 27, 16744 DOI:10.1039/D5CP01732G

 Carbon nanotube film electrodes enabled by nanostructured biopolymers through aqueous processing

Carlos Martínez-Barón, Víctor Calvo, Miguel Ángel Álvarez-Sánchez, F. Javier Pascual, Wolfgang K. Maser, Ana M. Benito, Alejandro Ansón-Casaos and José Miguel González-Domínguez

Phys. Chem. Chem. Phys., 2025, 27, 16756 DOI:10.1039/D5CP01536G

 Revealing the role of ripples in phonon modes for MoS2 and MoSe2: insights from molecular dynamics and machine learning

Gabriel Bruno G. de Souza, Steven B. Hancock, David Paul Landau, Yohannes Abate, Rosângela de Paiva and Von Braun Nascimento

Phys. Chem. Chem. Phys., 2025, 27, 16768 DOI:10.1039/D5CP00163C

Issue 31

Impact of conformational structures on low-temperature oxidation chemistry for cyclohexyl radicals: a theoretical and kinetic modeling study on first oxygen addition

Hui-Ting Bian, Yang Wang, Shi-Hao Feng, Long Zhao, Wen-Chao Lu, Hui-Ling Jiang and Kai-Yuan Li

Phys. Chem. Chem. Phys., 2025, 27, 16311 DOI:10.1039/D5CP01550B

 Harnessing antimicrobial peptide-functionalized nanoparticles: a perspective on experimental and computational strategies to combat antibiotic resistance

Miroslava Nedyalkova, Diana Potes Vecini, Andrew S. Paluch and Marco Lattuada

Phys. Chem. Chem. Phys., 2025, 27, 16284 DOI:10.1039/D5CP01880C

 Predicting the NMR chemical shifts of hydrides in SABRE-active Ir complexes by relativistic DFT

Beatrice Bernadette Mascitti, Giordano Zanoni, Federico de Biasi, Federico Rastrelli and Giacomo Saielli

Phys. Chem. Chem. Phys., 2025, 27, 16326 DOI:10.1039/D5CP01214G

Issue 30

Ion exchange: an essential piece in the fabrication of zeolite adsorbents

Chenxin Li, Tiesen Li, Qingyan Cui, Tinghai Wang, Chan Wang, Jiao Yang, Jie Shi, Xiaojun Bao and Yuanyuan Yue

Phys. Chem. Chem. Phys., 2025, 27, 15819 DOI:10.1039/D5CP00894H

 Visualization of trap distribution in SrAl2O4:Eu2+,Dy3+ revealed by simulations of luminescence changes in charging and emission of persistent luminescence and thermoluminescence based on a random walk model

Ryusuke Koizumi, Ryoya Takahashi, Shigeki Yamada, Shingo Hattori and Kazuteru Shinozaki

Phys. Chem. Chem. Phys., 2025, 27, 15850 DOI:10.1039/D5CP01232E

 Periodic precipitation banding of metal hydroxides in agarose gels via cyclic-voltage-driven reaction–transport–reaction process

Hisashi Hayashi, Rina Arifuku, Kaho Yamada, Misato Nampo, Kana Ogitani and Toyohiko Aiki

Phys. Chem. Chem. Phys., 2025, 27, 15858 DOI:10.1039/D5CP01515D

Issue 29

Probing photoreactions of individual suspended carbonaceous aerosols by multi-wavelength OT-SERS

Hang Zhong, Jun Chen, Yi Hu, Jun Chen, Tao Shao and Junsheng Liao

Phys. Chem. Chem. Phys., 2025, 27, 15314 DOI:10.1039/D5CP01319D

 Two-step insertion/release of electrolytic cations in redox-active hydrogen-bonding nanoporous coordination crystals

Makoto Tadokoro, Ryota Nishimura, Hajime Kamebuchi, Fumiya Kobayashi, Jun Miyazaki and Masa-aki Haga

Phys. Chem. Chem. Phys., 2025, 27, 15310 DOI:10.1039/D5CP01130B

 Insights into the nanostructuring and phase behaviour of an all-aromatic prototypical nematic liquid crystal

Henry Adenusi, Luca Muccioli, Matteo Lanciotti, Maruti Hegde, Theo J. Dingemans, Edward T. Samulski, Francesco Vita and Oriano Francescangeli

Phys. Chem. Chem. Phys., 2025, 27, 15321 DOI:10.1039/D5CP01423A

Issue 28

Quantum-mechanical treatment of thermal effects on the structure and 13C NMR shielding of buckminsterfullerene C60

Tiia Jacklin, Petr Štěpánek and Perttu Lantto

Phys. Chem. Chem. Phys., 2025, 27, 14759 DOI:10.1039/D5CP01484K

 Structural stability of chromophore-grafted Ubiquitin mutants in vacuum

Emiliano De Santis, Thomas Mandl, Jocky C. K. Kung, Khon Huynh, Steven Daly, Lorenza A. D’Alessandro, Luke MacAleese, Charlotte Uetrecht, Erik G. Marklund and Carl Caleman

Phys. Chem. Chem. Phys., 2025, 27, 14767 DOI:10.1039/D5CP01297J

 Probing the atomic arrangement of honeycomb layered oxides via optimum bright-field scanning transmission electron microscopy (OBF-STEM)

Titus Masese, Godwill Mbiti Kanyolo, Yoshinobu Miyazaki, Kimiya Sukegawa and Tomohiro Saito

Phys. Chem. Chem. Phys., 2025, 27, 14729 DOI:10.1039/D5CP01190F

 Probing lithium-ion induced micro-environment changes in pyrrolidinium-based mono-cationic and di-cationic ionic liquids

Amita Mahapatra, Unmesh D. Chowdhury, Subahakanta Parida, Sahadev Barik, Joyoti Ghosh, B. L. Bhargava and Moloy Sarkar

Phys. Chem. Chem. Phys., 2025, 27, 14777 DOI:10.1039/D5CP00365B

Issue 27

Theoretical investigation of F430-catalyzed dehalogenation of chloro-alkanes. A comprehensive DFT benchmark

Dominik Dusza, Mateusz Pokora, Li Ji and Piotr Paneth

Phys. Chem. Chem. Phys., 2025, 27, 14217 DOI:10.1039/D4CP04500A

 Regulation of protein translocation through A Si3N4-CNT stacked nanopore using an embedded gold nanoparticle

Wei Si, Haonan Chen and Gensheng Wu

Phys. Chem. Chem. Phys., 2025, 27, 14229 DOI:10.1039/D5CP01017A

Issue 26

Enhanced ion-transport characteristics of pyrrolidinium-based electrolytes with Mg(FSA)2

Yoshifumi Hirotsu, Mizuki Kimura, Shinkoh Nanbu, Yuko Takeoka, Masahiro Rikukawa and Masahiro Yoshizawa-Fujita

Phys. Chem. Chem. Phys., 2025, 27, 13826 DOI:10.1039/D5CP01386K

 Correlating reductive vanadium oxide transformations with electrochemical N2 activation and ammonia formation

Kabirat Balogun, Qasim Adesope, Stella Amagbor, Agbara Tochi, Adam Vass, Guido Mul, Christoph Baeumer, Georgios Katsoukis and Jeffry A. Kelber

Phys. Chem. Chem. Phys., 2025, 27, 13836 DOI:10.1039/D5CP00554J

Issue 25

Different mechanisms for lanthanide(III) sensitization and Yb-field-induced single-molecule magnet behaviour in a series of pentagonal bipyramidal and octahedral lanthanide complexes with axial phosphine oxide ligands

Hadjer Allia, Ana Rodríguez-Expósito, María A. Palacios, Juan-Ramón Jiménez, Albano N. Carneiro Neto, Renaldo T. Moura, Fabio Piccinelli, Amparo Navarro, María Mar Quesada-Moreno and Enrique Colacio

Phys. Chem. Chem. Phys., 2025, 27, 13266 DOI:10.1039/D4CP04862H

 X-ray spectroscopy meets native mass spectrometry: probing gas-phase protein complexes

Jocky C. K. Kung, Alan Kádek, Knut Kölbel, Steffi Bandelow, Sadia Bari, Jens Buck, Carl Caleman, Jan Commandeur, Tomislav Damjanović, Simon Dörner, Karim Fahmy, Lara Flacht, Johannes Heidemann, Khon Huynh, Janine-Denise Kopicki, Boris Krichel, Julia Lockhauserbäumer, Kristina Lorenzen, Yinfei Lu, Ronja Pogan, Jasmin Rehmann, Kira Schamoni-Kast, Lucas Schwob, Lutz Schweikhard, Sebastian Springer, Pamela H. W. Svensson, Florian Simke, Florian Trinter, Sven Toleikis, Thomas Kierspel and Charlotte Uetrecht

Phys. Chem. Chem. Phys., 2025, 27, 13234 DOI:10.1039/D5CP00604J

 The origin of the anomalous expansion of the first peak in the radial distribution function during the rapid solidification of tantalum metal

Yuanqi Jiang, Dadong Wen, Qiang Xu, Jian Lv, Rui Zhao and Ping Peng

Phys. Chem. Chem. Phys., 2025, 27, 13280 DOI:10.1039/D5CP00247H

Issue 24

Exploring the trans effect of the NH3 ligand in platinum halide complexes Pt(NH3)ClX2− (X = Cl, Br, I) using cryogenic photoelectron spectroscopy and quantum chemical calculations

Qixu Zhao, Jian Zhang, Xueying Li, Peng Tang, Fan Yang, Junyang Ma, Zhubin Hu, Haitao Sun, Xue-Bin Wang, Zhenrong Sun and Yan Yang

Phys. Chem. Chem. Phys., 2025, 27, 12657 DOI:10.1039/D5CP00807G

 Vetting molecular candidates posited for the first diffuse interstellar bands (5780 and 5797 Å): a quantum chemical study

Halis Seuret, Ailish D. Sullivan, Cercis Morera-Boado, Tina A. Harriott, Daniel Majaess, Lou Massa and Chérif F. Matta

Phys. Chem. Chem. Phys., 2025, 27, 12666 DOI:10.1039/D4CP04023F

 A new approach to a first order irreversible homogeneous chemical reaction followed by an electrochemical process (CiE mechanism): theory, simulation and application

Rafael A. L. Chioquetti, Raphael P. Bacil and Silvia H. P. Serrano

Phys. Chem. Chem. Phys., 2025, 27, 12675 DOI:10.1039/D4CP04092A

Issue 23

Effect of anchoring groups on the photocatalytic performance of iridium(III) complexes in hydrogen production and their toxicological analysis

Xiao Yao, Linyu Fan, Zhuwu Jiang, Chaoqun Zheng, Jinfeng Chen, Yachen Jiang, Yisang Lu, Cheuk-Lam Ho and Yuanmei Chen

Phys. Chem. Chem. Phys., 2025, 27, 12129 DOI:10.1039/D4CP04828H

 Sulfur-doped crown ether graphane for enhanced helium separation

Qinglan Zhao, Yingying Fu, Xiaxia Gong, Wenming Lu, Lin Dai, Wei Liu and Jing Xu

Phys. Chem. Chem. Phys., 2025, 27, 12152 DOI:10.1039/D5CP00957J

 A comprehensive study of the differential cross sections for water–rare gas collisions: experimental and theoretical perspectives

Ricardo Manuel García-Vázquez, Zhong-Fa Sun, Chung-Hsin Yang, Lisán David Cabrera-González, Otoniel Denis-Alpizar, Philippe Halvick, David H. Parker and Thierry Stoecklin

Phys. Chem. Chem. Phys., 2025, 27, 12139 DOI:10.1039/D4CP04825C

Issue 22

Investigation of metal–organic frameworks and fluorocarbon refrigerants promising for adsorption cooling systems

Dipankar Singha, Debansh Mohapatra and Malay Kumar Rana

Phys. Chem. Chem. Phys., 2025, 27, 11530 DOI:10.1039/D4CP04816D

 Electronic and optical properties in helical trilayer graphene under compression

Ossiel Aguilar-Spíndola, Alberto Rubio-Ponce, Florentino López-Urías and Francisco Sánchez-Ochoa

Phys. Chem. Chem. Phys., 2025, 27, 11541 DOI:10.1039/D5CP00337G

Issue 21

Beyond isotropic reorientation: probing anisotropic and internal motions in ionic liquids with fast field cycling NMR relaxometry and MD simulations

Lennart Kruse, Tanja van Alphen, Johanna Busch, Dietmar Paschek, Ralf Ludwig and Anne Strate

Phys. Chem. Chem. Phys., 2025, 27, 10927 DOI:10.1039/D5CP00582E

 Dipole orientation of hydrated gas phase proteins

Harald Agelii, Ellen L. S. Jakobsson, Emiliano De Santis, Gideon Elfrink, Thomas Mandl, Erik G. Marklund and Carl Caleman

Phys. Chem. Chem. Phys., 2025, 27, 10939 DOI:10.1039/D5CP00073D

 Ammonia electro-oxidation on nickel hydroxide: phases, pH and poisoning

Inbal Offen-Polak, Hilla Ayali Aviram, Adan Hijaze, Thierry K. Slot and David Eisenberg

Phys. Chem. Chem. Phys., 2025, 27, 10949 DOI:10.1039/D4CP02950J

Issue 20

Substituted acridones: simple deep blue HIGHrISC emitters in an aprotic environment

Matthias Jantz, David Klaverkamp, Lennart Bunnemann, Martin Kleinschmidt, Constantin Czekelius and Peter Gilch

Phys. Chem. Chem. Phys., 2025, 27, 10444 DOI:10.1039/D4CP04781H

 Polycyclic (anti)aromatic hydrocarbons: interstellar formation and spectroscopic characterization of biphenylene and benzopentalene

Athena R. Flint, Vincent J. Esposito and Ryan C. Fortenberry

Phys. Chem. Chem. Phys., 2025, 27, 10456 DOI:10.1039/D5CP00630A

Issue 19

Inferring networks of chemical reactions by curvature analysis of kinetic trajectories

Vignesh Narayanan, Lawrence K. Bordoh, István Z. Kiss and Jr-Shin Li

Phys. Chem. Chem. Phys., 2025, 27, 9962 DOI:10.1039/D4CP04338C

 A non-metal doped VTe2 monolayer: theoretical insights into the enhanced mechanism for the hydrogen evolution reaction

Yanwei Wang, Guofeng Li, Jisong Hu, Ge Gao, Ying Zhang, Guangxia Shi, Xu Yang, Lei Zhang, Ling Fang and Yinwei Li

Phys. Chem. Chem. Phys., 2025, 27, 9970 DOI:10.1039/D5CP00670H

Issue 18

Interplay of protection and damage through intermolecular processes in the decay of electronic core holes in microsolvated organic molecules

Dana Bloß, Nikolai V. Kryzhevoi, Jonas Maurmann, Philipp Schmidt, André Knie, Johannes H. Viehmann, Catmarna Küstner-Wetekam, Sascha Deinert, Gregor Hartmann, Florian Trinter, Lorenz S. Cederbaum, Arno Ehresmann, Alexander I. Kuleff and Andreas Hans

Phys. Chem. Chem. Phys., 2025, 27, 9329 DOI:10.1039/D4CP03907F

 Decomposition of methanol activated by surface under-coordinated Pd on layered PdTe2

Jing-Wen Hsueh, Lai-Hsiang Kuo, Po-Han Chen, Wan-Hsin Chen, Chi-Yao Chuang, Chia-Nung Kuo, Chin-Shan Lue, Hung-Wei Shiu, Bo-Hong Liu, Chia-Hsin Wang, Yao-Jane Hsu, Chun-Liang Lin, Jyh-Pin Chou and Meng-Fan Luo

Phys. Chem. Chem. Phys., 2025, 27, 9336 DOI:10.1039/D5CP00130G

 On the stability constants of metal–nitrate complexes in aqueous solutions

Mohammadhasan Dinpajooh, Greta L. Hightower, Richard E. Overstreet, Lori A. Metz, Neil J. Henson, Niranjan Govind, Andrew M. Ritzmann and Nicolas E. Uhnak

Phys. Chem. Chem. Phys., 2025, 27, 9350 DOI:10.1039/D4CP04295F

Issue 17

TH-graphyne: a new porous bidimensional carbon allotrope

Kleuton A. L. Lima, Rodrigo A. F. Alves, Daniel A. da Silva, Fábio L. L. Mendonça, Marcelo L. Pereira and Luiz A. Ribeiro

Phys. Chem. Chem. Phys., 2025, 27, 8684 DOI:10.1039/D4CP02923B

 Multidimensional quantum Fourier transform for nanosheet material evaluation by electron microscopy: a case of 2D pattern processing

Hiroshi Sampei, Tetsuya Mizuguchi, Koki Saegusa, Makoto Nakamura, Koichi Kimura and Yasushi Sekine

Phys. Chem. Chem. Phys., 2025, 27, 8656 DOI:10.1039/D4CP04399E

 Towards the characterization of chemiosmotic flow of ionic liquids in charged nanochannels

Prasenjeet Padhi, Sumit Kumar Mehta, Pranab Kumar Mondal and Somchai Wongwises

Phys. Chem. Chem. Phys., 2025, 27, 8692 DOI:10.1039/D5CP00555H

Issue 16

Control of circular dichroism in ion yield of 3-methyl cyclopentanone with femtosecond laser pulses

Sagnik Das, Jayanta Ghosh, Sudheendran Vasudevan, Simon T. Ranecky, Tonio Rosen, Nicolas Ladda, Han-gyeol Lee, Till-Jakob Stehling, Fabian Westmeier, Jochen Mikosch, Arne Senftleben, Thomas Baumert and Hendrike Braun

Phys. Chem. Chem. Phys., 2025, 27, 8043 DOI:10.1039/D4CP04572F

Issue 15

Structural complexity of glyphosate and aminomethylphosphonate metal complexes

Olivia Rusli, Oscar H. Lloyd Williams, Papri Chakraborty, Marco Neumaier, Frank Hennrich, Sjors Bakels, Kevin Hes, Anouk M. Rijs, Boris Ucur, Shane R. Ellis, River J. Pachulicz, Tara L. Pukala and Nicole J. Rijs

Phys. Chem. Chem. Phys., 2025, 27, 7519 DOI:10.1039/D4CP04019H

Issue 14

Direct observation of interactions between supported lipid bilayers and surfactants

Masaki Hanzawa, Hiroaki Sugasawa, Taku Ogura, Ken-ichi Iimura and Takeshi Misono

Phys. Chem. Chem. Phys., 2025, 27, 6858 DOI:10.1039/D4CP04449E

 Role of explicit solvation and level of theory in predicting the aqueous reduction potential of carbonate radical anion by DFT

Michael R. Dooley and Shubham Vyas

Phys. Chem. Chem. Phys., 2025, 27, 6867 DOI:10.1039/D4CP04487H

 Self-powered photodetector of GaN/Sc2CCl2 heterojunction with high carrier mobility and polarization sensitivity

Guoqing Zhang, Zhen Cui, Aming Song, Shuang Zhang and Lu Wang

Phys. Chem. Chem. Phys., 2025, 27, 6875 DOI:10.1039/D4CP04162C

 Development of a chemical code applicable to ions based on the PHITS code for efficient and visual radiolysis simulations

Yusuke Matsuya, Yuji Yoshii, Tamon Kusumoto, Tatsuhiko Ogawa, Seiki Ohnishi, Yuho Hirata, Tatsuhiko Sato and Takeshi Kai

Phys. Chem. Chem. Phys., 2025, 27, 6887 DOI:10.1039/D4CP04216F

Issue 13

The role of the metal in metal/MoS2 and metal/Ca2N/MoS2 interfaces

Adrian F. Rumson, Mohammad Rafiee Diznab, Jesse Maassen and Erin R. Johnson

Phys. Chem. Chem. Phys., 2025, 27, 6438 DOI:10.1039/D4CP04577G

 First-principles study of phase transition and the structural, energetic and electronic properties of pristine and transition metal (Fe/Co/Ti)-doped layered MoS2 as anode materials for sodium-ion batteries

Wenlong Xi and Patrick H.-L. Sit

Phys. Chem. Chem. Phys., 2025, 27, 6447 DOI:10.1039/D5CP00286A

 Ultrathin liquid sheets: water gets in shape for VUV absorption

Jonas Knurr, Patrick Hemberger, Patrick Ascher, Sven Augustin, David J. Hoffman, Gregor Knopp, Samuel Menzi, Zhibin Sun, Simon Tiefenbacher, Reto Wetter, Jake D. Koralek, Antoine Sarracini, Kirsten Schnorr, Christoph Bostedt, Andras Bodi and Andre Al Haddad

Phys. Chem. Chem. Phys., 2025, 27, 6457 DOI:10.1039/D4CP04619F

Issue 12

How the nitro group position determines the emission properties of π-expanded diketopyrrolopyrroles

Kamil Skonieczny, Francesco Di Maiolo, Sara Venturi, Alessandro Iagatti, Alessandro Ricci, Francesco Bertocchi, Daniel T. Gryko and Andrea Lapini

Phys. Chem. Chem. Phys., 2025, 27, 5965 DOI:10.1039/D4CP04689G

 Accelerated diradical character assessment in large datasets of polybenzenoid hydrocarbons using xTB fractional occupation

Alexandra Wahab and Renana Gershoni-Poranne

Phys. Chem. Chem. Phys., 2025, 27, 5973 DOI:10.1039/D4CP04059G

 Tunable elastic wave bandgaps by strain engineering of multilayered van der Waals metamaterials

Yabin Jing, Lifeng Wang and Eric Li

Phys. Chem. Chem. Phys., 2025, 27, 5984 DOI:10.1039/D4CP03540B

Issue 11

Graphene-based single-atom catalysts for electrochemical CO2 reduction: unraveling the roles of metals and dopants in tuning activity

Colin Gallagher, Manish Kothakonda and Qing Zhao

Phys. Chem. Chem. Phys., 2025, 27, 5464 DOI:10.1039/D4CP04212C

 On the structure of nanoparticle clusters: effects of long-range interactions

Rens Kamphorst, Maximilian F. Theisen, Ankur D. Bordoloi, Samir Salameh, Gabrie M. H. Meesters and J. Ruud van Ommen

Phys. Chem. Chem. Phys., 2025, 27, 5476 DOI:10.1039/D4CP04235B

 Neighbouring Cu–B6 electron reservoirs in α-borophene promote long-range C–C coupling to generate C2 products from CO2

Hongguang Wang, Peiyao Bai, Yiming Ren, Shilin Wei and Lang Xu

Phys. Chem. Chem. Phys., 2025, 27, 5494 DOI:10.1039/D4CP04618H

 Side group topological structure modified orbital and condensed state characteristics enhance the electrical anti-breakdown performance of polyolefin

Shixun Hu, Cheng Tong, Xiongjie Yang, Shangshi Huang, Jun Hu, Qi Li and Jinliang He

Phys. Chem. Chem. Phys., 2025, 27, 5482 DOI:10.1039/D4CP03902E

Issue 10

Photoinduced formation of a platina-α-lactone – a carbon dioxide complex of platinum. Insights from femtosecond mid-infrared spectroscopy

Markus Bauer, Raphaela Post, Luis I. Domenianni and Peter Vöhringer

Phys. Chem. Chem. Phys., 2025, 27, 5012 DOI:10.1039/D4CP03840A

 Investigating Ni nanoparticles on CeO2 for methane dissociation: a comparative study of theoretical calculations and experimental insights

Takaya Fujisaki, Yuta Tsuji, Phuc Hoan Tu, Tin Chanh Duc Doan, David S. Rivera Rocabado, Aleksandar Tsekov Staykov, Keiji Yashiro and Yusuke Shiratori

Phys. Chem. Chem. Phys., 2025, 27, 5024 DOI:10.1039/D4CP01324G

Issue 9

Structure factor line shape model gives approximate nanoscale size of polar aggregates in pyrrolidinium-based ionic liquids

Ralph A. Wheeler and Emily E. Dalbey

Phys. Chem. Chem. Phys., 2025, 27, 4593 DOI:10.1039/D4CP04488F

 Unraveling the orientation of an enzyme adsorbed onto a metal–organic framework

Zhiyong Xu and Jian Zhou

Phys. Chem. Chem. Phys., 2025, 27, 4603 DOI:10.1039/D4CP01649A

Issue 8

Elucidation of the Co4+ state with strong charge-transfer effects in charged LiCoO2 by resonant soft X-ray emission spectroscopy at the Co L3 edge

Daisuke Asakura, Takaaki Sudayama, Yusuke Nanba, Eiji Hosono, Hisao Kiuchi, Kosuke Yamazoe, Jun Miyawaki, Yoshihisa Harada, Atsuo Yamada, Ru-Pan Wang and Frank M. F. de Groot

Phys. Chem. Chem. Phys., 2025, 27, 4092 DOI:10.1039/D4CP03759F

 Urea hydrogen-bond donor strengths: bigger is not always better

Celine Nieuwland, Angelina N. van Dam, F. Matthias Bickelhaupt and Célia Fonseca Guerra

Phys. Chem. Chem. Phys., 2025, 27, 4099 DOI:10.1039/D4CP04042B

Issue 7

An angle-selective photonic crystal for multi-physical sensing applications

Na Pei, Bao-Fei Wan, Hao-Cheng Ma, Ting-Hao Zhang, Sen Hong and Hai-Feng Zhang

Phys. Chem. Chem. Phys., 2025, 27, 3558 DOI:10.1039/D4CP03468F

 High-nitrogen-content energetic BNn+ (n = 4–16) clusters

Jiale Li, Meicheng Chen, Kaiwen Liu, Kewei Ding, Hongguang Xu, Weijun Zheng and Cheng Lu

Phys. Chem. Chem. Phys., 2025, 27, 3567 DOI:10.1039/D4CP03566F

Issue 6

Flow-driven pattern formation during coacervation of xanthan gum with a cationic surfactant

Y. Stergiou, A. Perrakis, A. De Wit and K. Schwarzenberger

Phys. Chem. Chem. Phys., 2025, 27, 2920 DOI:10.1039/D4CP01055H

 Controlling orbital ordering of intergrowth structures with flat [Ag(II)F2] layers to mimic oxocuprates(II)

Daniel Jezierski, José Lorenzana and Wojciech Grochala

Phys. Chem. Chem. Phys., 2025, 27, 2927 DOI:10.1039/D4CP04145C

 Molecular dynamics of evaporative cooling of water clusters

Martin Klíma, Jiří Janek and Jiří Kolafa

Phys. Chem. Chem. Phys., 2025, 27, 2939 DOI:10.1039/D4CP03980G

 Unveiling the molecular mechanism of Mn and Zn-catalyzed Ullmann-type C–O cross-coupling reactions

C. Rajalakshmi, Parvathi Santhoshkumar, Lydia Elizabeth Mathews, Ann Miriam Abraham, K. R. Rohit, Gopinathan Anilkumar and Vibin Ipe Thomas

Phys. Chem. Chem. Phys., 2025, 27, 2948 DOI:10.1039/D4CP02777A

Issue 5

Molecular dynamics as an efficient process to predict 15N chemical shift anisotropy at very high NMR magnetic fields

Maggy Hologne, Po-Chia Chen, François-Xavier Cantrelle and Olivier Walker

Phys. Chem. Chem. Phys., 2025, 27, 2320 DOI:10.1039/D4CP03821E

 Exploring the bonding in alkaline earth halides AeX− (Ae = Be–Ba, X = F–I) from Fermi hole localization and QTAIM perspectives

Luis Rincon, Valeria Bedoya, Luis E. Seijas, Vladimir Rodríguez, Cesar Zambrano and F. Javier Torres

Phys. Chem. Chem. Phys., 2025, 27, 2333 DOI:10.1039/D4CP04332D

Issue 4

Theoretical insights into the vibrational spectra and chemical bonding of Ln(III) complexes with a tripodal N4O3 ligand along the lanthanide series

Francielle C. Machado, Mateus Quintano, Carlos V. Santos-Jr, Albano N. Carneiro Neto, Elfi Kraka, Ricardo L. Longo and Renaldo T. Moura Jr.

Phys. Chem. Chem. Phys., 2025, 27, 1794 DOI:10.1039/D4CP03677H

 Laser ablation syntheses of OThS and OCeS and their characterization by rotational spectroscopy

Joshua E. Isert, Alexander R. Davies, G. S. Grubbs II and S. A. Cooke

Phys. Chem. Chem. Phys., 2025, 27, 1804 DOI:10.1039/D4CP04382K

 Theoretical study on the mechanisms of formation of primal carbon clusters and nanoparticles in space

Dobromir A. Kalchevski, Dimitar V. Trifonov, Stefan K. Kolev, Valentin N. Popov, Hristiyan A. Aleksandrov and Teodor I. Milenov

Phys. Chem. Chem. Phys., 2025, 27, 1819 DOI:10.1039/D4CP02865A

 Defect dependent electronic properties of two-dimensional transition metal dichalcogenides (2H, 1T, and 1T′ phases)

Berna Akgenc Hanedar and Mehmet Cengiz Onbaşlı

Phys. Chem. Chem. Phys., 2025, 27, 1809 DOI:10.1039/D4CP04017A

Issue 3

Deciphering nonlinear optical properties in functionalized hexaphyrins via explainable machine learning

Eline Desmedt, Michiel Jacobs, Mercedes Alonso and Freija De Vleeschouwer

Phys. Chem. Chem. Phys., 2025, 27, 1256 DOI:10.1039/D4CP03303E

 Exploring the influence of (n − 1)d subvalence correlation and of spin–orbit coupling on chalcogen bonding

Nisha Mehta and Jan M. L. Martin

Phys. Chem. Chem. Phys., 2025, 27, 1274 DOI:10.1039/D4CP01877J

 Exploiting graph theory in MD simulations for extracting chemical and physical properties of materials

Sana Bougueroua, Alexander A. Kolganov, Chloé Helain, Coralie Zens, Dominique Barth, Evgeny A. Pidko and Marie-Pierre Gaigeot

Phys. Chem. Chem. Phys., 2025, 27, 1298 DOI:10.1039/D4CP02764G

 Enhancing the electronic and photocatalytic properties of (SnO2)n/(TiO2)m oxide superlattices for efficient hydrogen production: a first-principles study

Najwa Harrati, Bastien Casier and Adlane Sayede

Phys. Chem. Chem. Phys., 2025, 27, 1284 DOI:10.1039/D4CP03363A

Issue 2

B92: a complete coating icosahedral B12 core–shell structure

Yi-Sha Chen, Jing-Jing Guo, Peng-Bo Liu, Hui-Yan Zhao, Jing Wang and Ying Liu

Phys. Chem. Chem. Phys., 2025, 27, 655 DOI:10.1039/D4CP03471F

Issue 1

Intermolecular interaction potential maps from energy decomposition for interpreting reactivity and intermolecular interactions

Amin Kiani, Wentong Zhou and Lawrence M. Wolf

Phys. Chem. Chem. Phys., 2025, 27, 47 DOI:10.1039/D4CP03237C

 Nonadiabatic ab initio chemical reaction dynamics for the photoisomerization reaction of 3,5-dimethylisoxazole via the S1 electronic state

Mizuki Kimura and Shinkoh Nanbu

Phys. Chem. Chem. Phys., 2025, 27, 62 DOI:10.1039/D4CP03137G

 Inversion of circularly polarized luminescence by electric current flow during transition

Ayumi Imayoshi, Shinya Fujio, Yuuki Nagaya, Misato Sakai, Atsushi Terazawa, Misa Sakura, Keita Okada, Takahiro Kimoto, Tadashi Mori, Yoshitane Imai, Masahiko Hada and Kazunori Tsubaki

Phys. Chem. Chem. Phys., 2025, 27, 77 DOI:10.1039/D4CP02968B
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Festschrift for Christel Marian: The role of electron spin in molecular photochemical and photophysical processes

09 Dec 2025
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Festschrift for Christel Marian: The role of electron spin in molecular photochemical and photophysical processes 

We are delighted to announce that the PCCP themed collection, Festschrift for Christel Marian: The role of electron spin in molecular photochemical and photophysical processes, is now online and free to access until 14 February 2026. Read the collection for free here. 

The themed collection ‘Festschrift for Christel Marian: The role of electron spin in molecular photochemical and photophysical processes: Theory and experiment’ brings together a broad range of studies, including both recent methodological developments and novel applications. The development and application of predictive, accurate, and at the same time, computationally efficient theoretical approaches to describe complex problems in photochemistry and photophysics is an active field in contemporary theoretical and computational chemistry.  

The focus of this Festschrift is thus dedicated to recent developments of  (i) quantum mechanical methods for excited electronic state properties (e.g. energies, gradients, non-adiabatic, spin-spin, and spin-orbit couplings), (ii) theoretical strategies to study excited-state dynamics ranging from full-dimensional semiclassical on-the-fly dynamics to full quantum dynamics in reduced dimensionality, (iii) embedding methods to describe excited-state processes complex environments, as well as (iv) experimental and theoretical studies on a wide range of applications, e.g. excited-state processes and quantum effects in biological systems, organic light emitting diodes, metal organic frameworks, and renewable energy devices.  

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

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PCCP 25th Anniversary Issue

10 Oct 2025
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PCCP 25th Anniversary Issue

PCCP is excited to celebrate their 25th Anniversary with you. Over the last 25 years, PCCP has become a staple of the physical chemistry, chemical physics, and biophysical community by publishing high impact, high quality research.

To mark this anniversary, we are delighted to present a special collection of more than 100 insightful articles from past and present board members and members of the wider PCCP community. All of papers are now online and free to access until 10th January 2026 in our special PCCP 25th Anniversary Issue, which can be read online here.

We have received many excellent submissions, showcasing a broad range of research across the physical chemistry community. We hope you enjoy this collection and thank you for your continued support of the journal.

Read the collection

Read the editorial
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Call for Papers: “Nonadiabatic events and conical intersections: in memory of David R. Yarkony”

07 Oct 2025
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Physical Chemistry Chemical Physics (PCCP) is delighted to announce a call for papers for its latest themed collection on Nonadiabatic events and conical intersections: in memory of David R. Yarkony, Guest Edited by Paul Dagdigian (Johns Hopkins University), Hua Guo (University of New Mexico), Spiridoula Matsika (Temple University), Henry F. Schaefer (University of Georgia) and Michael Schuurman (National Research Council Canada).

About this Themed Collection: 

Nonadiabatic processes, defined by the breakdown of the Born-Oppenheimer approximation and the strong coupling of nuclear and electronic motion, are ubiquitous in physics and chemistry. They govern ultrafast dynamics in molecules and materials, photochemistry, molecular spectroscopy, electron transfer, and a range of other phenomena in gas and condensed phases. Central to the description of nonadiabatic processes are conical intersections: molecular geometries where two (or more) electronic potential energy surfaces become degenerate. The significance of nonadiabatic processes and conical intersections in various phenomena in physical chemistry has become increasingly apparent in recent decades.

In this themed collection we honor the memory of David R. Yarkony, one of the leaders in this field. David R. Yarkony was instrumental in the initial development of methods to locate conical intersections in polyatomic molecules, highlight their prevalence in electronic excited states, and calculate nonadiabatic couplings using developments in ab initio theory. Taken as a whole, his body of research has resulted in new insights into the effects of conical intersections in spectroscopy and dynamics, including photoelectron spectra and photodissociation. This themed collection will highlight recent theoretical and experimental advancements in nonadiabatic processes, conical intersections, and their effects in all areas of physical chemistry.

Open for Submissions until 1st June 2026

This call for papers is open for the following article types:

  • Communications
  • Full papers
  • Reviews
  • Tutorial Reviews
  • Perspectives

How to Submit:

Articles can be submitted via our website: mc.manuscriptcentral.com/pccp. We would be grateful if upon submission you would mention that your submission is in response to the Open call for the Nonadiabatic events and conical intersections: in memory of David R. Yarkony Themed Collection.

Please note that for publication, manuscripts must meet the usual rigorous and high standards for acceptance in the journal, and all submissions will be subject to initial assessment for suitability for a full peer review before a final decision is made. Accepted articles will be published online in a citeable form, included in the web collection and published in an issue as soon as they are ready. We aim to promote the completed collection in 2026.

When you submit to PCCP you may wish to consider the option of publishing your research open access. Publishing open access with RSC journals can bring increased visibility, wider readership and higher citation potential to your work. More details about open access publishing can be found here. You can also use our journal finder tool to check if your institution currently has an agreement with the RSC that may entitle you to a discount of the article processing charge (APC).

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2025’s PCCP Emerging Investigator Lectureship Award Winner announced: Prof. Kai S. Exner

08 Sep 2025
By .

It is our great pleasure to announce that the Editorial Board have selected the 2025 PCCP Emerging Investigator Lectureship Award recipient. This award recognises and supports 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.

The 2025 PCCP Emerging Investigator Lectureship is awarded to Prof. Kai S. Exner!

In 2024, nominations were open to all and were submitted by leading researchers from around the world. After careful deliberation, Prof. Kai S. Exner (University of Duisburg-Essen) was selected as the 2025 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 2025/26.
About Prof. Kai S. Exner

Kai S. Exner received his Ph.D. in Physical Chemistry from Justus Liebig University Giessen, Germany. He conducted postdoctoral research at the University of Ulm, Germany and Sofia University, Bulgaria before he was appointed Professor for Theoretical Catalysis and Electrochemistry at University of Duisburg-Essen, Germany. He has published more than 100 peer-reviewed research articles, most of them as corresponding author.

Exner’s group is working on the theoretical description of electrified solid/ liquid interfaces with a particular focus on catalytic processes in electrolyzers, fuel cells, or batteries. He is applying density functional theory calculations, molecular dynamics simulations, microkinetic approaches, or descriptor-based analyses to model proton-coupled electron transfer steps with application in energy conversion and storage. His work has advanced the scientific discipline of electrocatalysis by developing new concepts and approaches with a focus on the atomic level.

For more information about the Exner Group, please visit: https://url.uk.m.mimecastprotect.com/s/RuqhC71BXFZZn3oH8fkhoCvRB?domain=exner-group.com.

Many congratulations to Prof. Kai S. Exner on this exciting achievement!

Follow the latest news on the PCCP blog, on BlueSky @pccp.rsc.org and on LinkedIn Physical Chemistry Showcase and browse the latest HOT research in our 2025 PCCP HOT articles collection

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Call for papers for Festschrift on the structure and dynamics of chemical systems honouring Prof N. Sathyamurthy for his 75th birthday

30 Jun 2025
By .

Physical Chemistry Chemical Physics (PCCP) is delighted to announce a call for papers for our latest themed collection on Structure and dynamics of chemical systems: Honouring N. Sathyamurthy’s 75th birthday, with submissions open until 30 November 2025.

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

Professor Narayanasami Sathyamurthy’s influence on theoretical chemistry research in India, particularly in chemical reaction dynamics, is profound and far-reaching. When he joined the Indian Institute of Technology (IIT) Kanpur in 1978, he was the sole researcher in this field in the country. Today, numerous research groups, many led by his former group members or their students, are conducting pioneering work on various aspects of chemical dynamics at top institutions across India. His scientific legacy is both deep and lasting, and he has played a pivotal role in shaping the landscape of theoretical and computational chemistry research in India.

This special collection in PCCP celebrates his distinguished career and showcases research in theoretical and computational chemistry focused on the structure and dynamics of chemical systems. Topics of interest include, but are not limited to:

  • Molecular reaction dynamics (experimental, computational and theoretical work)
  • Computational chemical dynamics
  • Statistical mechanics of condensed matter and biomolecular systems
  • Potential energy surfaces and free energy landscapes
  • Electronic structure theory and computation

This call for papers is open for the following article types:

  • Communications
  • Full papers

Open for submissions until 30 November 2025

If you would like to contribute to this themed collection, you can submit your article directly through the PCCP online submission system. Please mention that this submission is an open call contribution to the Structure and dynamics of chemical systems: Honouring N. Sathyamurthy’s 75th birthday collection in the ‘Themed issues’ section of the submission form and add a ‘Note to the Editor’ that this is from the Open Call. The Editorial Office reserves the right to check suitability of submissions in relation to the scope of both the journal and the collection, and inclusion of accepted articles in the final themed collection is not guaranteed.

Submissions to the journal should include significant innovation and/or insight into physical chemistry. Please see the journal’s website for more information on the journal’s scope, standards, article types and author guidelines.

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Meet the Author: Anouk Rijs – My 100th publication

10 Apr 2025
By .

An R-S-C promotional graphic titled "Meet the Author" with a photo of Anouk Rijs on the right and the paper title and reference on the left. Paper title: "Structural complexity of glyphosate and aminomethylphosphonate metal complexes"

PCCP is proud to present the first in our Meet the Author series, showcasing work conducted by members of the PCCP community. This series aims to highlight the excellent research being carried out by researchers from across the breadth of physical chemistry, chemical physics and biophysical chemistry.

The first contribution to this series is a Paper entitled Structural complexity of glyphosate and aminomethylphosphonate metal complexes (Phys. Chem. Chem. Phys., 2025, 27, 15, 7519-7531, DOI: 10.1039/D4CP04019H), which elucidates the structure of glyphosate-metal complexes and its metabolic product aminomethylphosphonic acid (AMPA) using a variety of advanced experimental and computational techniques. It is remarkable in being the 100th publication of PCCP Editorial Board Chair Anouk Rijs, as well as being dubbed “the RijsRijs paper” as it is a collaboration with fellow ion mobility mass spectrometry researcher Nicole Rijs (no relation).

Read our interview with co-author, and PCCP Editorial Board Chair, Anouk Rijs, below.

This article marks your 100th publication – congratulations! Why did you choose to publish in PCCP?

The paper is well-suited for PCCP, employing advanced physical analytical chemistry methods to explore the structure and function of pesticide-metal interactions. It aligns with PCCP’s broad physical chemistry audience.

 

Could you briefly explain the focus of your article to the non-specialist (in two or three sentences only)?

Glyphosate, a widely used herbicide, forms metal complexes with subtle structural differences that can significantly impact its reactivity and environmental behaviour. Using a combination of advanced methods, such as ion mobility mass spectrometry, computational modelling, and IR Action Spectroscopy, we have elucidated the structure of glyphosate-metal complexes and its metabolic product aminomethylphosphonic acid (AMPA).

Anouk Rijs (left) and Nicole Rijs (right) at the ANZSMS conference

This article is an interesting collaboration, how did it come about?

From reference searches and a conference IMSC in 2009, I knew there was another Rijs in my field using ion mobility mass spectrometry on the other side of the world. So when I was invited to give a key note talk at the annual conference of the Australian and New Zealand Society for Mass Spectrometry, I was looking forward to meet my down-under version (see picture). At the conference I met a very active PhD student who very excitingly explained her project at her poster, which was a memorable experience as the poster was like a fold-out picture book. The PhD student (Olivia Rusli) happened to be a PhD student of Nicole Rijs. She had an interesting problem at her poster, namely unravelling the structure of glyphosate-metal complexes, and we came to the conclusion that our new Photo-Synapt allowing to do mass- and mobility-selected IR spectroscopy would be ideal to unravel the structure. So, Olivia joined the lab in Amsterdam for experiments and the Rijs-Rijs labs joined forces.

 

Olivia Rusli, a visiting PhD student and co-author on the paper, in the lab of Anouk Rijs at VU Amsterdam

What aspects of this work are you most excited about at the moment and what do you find most challenging about it?

I’m most excited that mass- and mobility-resolved (conformer-specific) IRMPD spectroscopy can elucidate the structure of the pesticide-metal complex, demonstrating the versatility of the Photo-Synapt beyond our focus on peptide and protein aggregation. The biggest challenge was sample preparation and handling, so having Olivia, the PhD student on the project, in the lab was invaluable—we learned a lot directly from her expertise.

 

What are your next steps for this research?

We continued the collaboration, contributing to the structural analysis of metalated glyphosate dimers. The understanding of these complexes is crucial, as metal coordination can influence herbicide inactivation through complexation. In addition to controlling aggregation, the structural elucidation of metalated glyphosate clusters is of fundamental interest due to their interesting structure and capability to form zwitterions.

Read the full paper below:

Structural complexity of glyphosate and aminomethylphosphonate metal complexes

 

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The 13th International Conference on Chemical Kinetics (ICCK)

24 Mar 2025
By .

Banner for the The 13th International Conference on Chemical Kinetics (ICCK).

Logo for the 13th International Conference on Chemical Kinetics (ICCK).

The 13th International Conference on Chemical Kinetics (ICCK) is being held this year at Granlibakken Tahoe Resort in Tahoe City, California June 8-13, 2025. The 13th ICCK will concentrate on the multifaceted role of chemical kinetics as an enabling discipline. Chemical kinetics guides our description of chemical transformations in the Earth environment and beyond, enables discovering, characterizing, and controlling reactions from biological systems to combustion to catalytic transformations, and helps develop affordable, reliable, and secure energy technologies.

The International Conference on Chemical Kinetics (ICCK) brings together investigators from universities, research laboratories, and industrial organizations to review progress and problems in modeling, theory and experiment related to chemical kinetics. This cross-disciplinary meeting highlights the importance of fundamental understanding of elementary reactions to a full range of chemical investigations and the central role of chemical kinetics in addressing critical technological and environmental issues. The ICCK meetings provide a unique forum to discuss how the same reactive species and reaction motifs manifest under very different reaction conditions (e.g., atmospheric, aqueous, combustion, plasma, in nonaqueous solvents, and on surfaces).

In recent years, ICCK was held in Hefei (2023), Orléans (2019), Chicago (2017), Ghent (2015), Seville (2013), and Boston (2011). The 13th ICCK in 2025 will concentrate on the multifaceted role of chemical kinetics as an enabling discipline. Chemical kinetics guides our description of chemical transformations in the Earth environment and beyond, enables discovering, characterizing, and controlling reactions from biological systems to combustion to catalytic transformations, and helps develop affordable, reliable, and secure energy technologies.

📅 Dates: June 8 – 13, 2025

📍 Location: Granlibakken Tahoe Resort, Tahoe City, California, USA

Oral abstract deadline: March 26, 2025

Poster abstract deadline: May 5, 2025

Early-bird deadline: April 14, 2025

Registration deadline: May 5, 2025

 

For any inquiries, feel free to contact the conference organisers at info_icck2025@lbl.gov.

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PCCP Cover Gallery 2024

15 Dec 2024
By .

 

Issue 48

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Issue 47

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Issue 46

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Phys. Chem. Chem. Phys., 2024, 26, 28800 DOI:10.1039/D4CP03155E

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Issue 45

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Issue 44

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Bikramjit Sharma, Philipp Schienbein, Harald Forbert and Dominik Marx

Phys. Chem. Chem. Phys., 2024, 26, 27879 DOI:10.1039/D4CP02070G

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Ke Yuan, Nikhil Rampal, Xuewei Du, Fangjun Shu, Yanxing Wang, Huiyao Wang, Andrew G. Stack, Paul Ben Ishai, Lawrence M. Anovitz and Pei Xu

Phys. Chem. Chem. Phys., 2024, 26, 27891 DOI:10.1039/D4CP02041C

Issue 43

Thickness dependence of wavenumbers and optical-activity selection rule of zone-center phonons in two-dimensional gallium sulfide metal monochalcogenide

R. Longuinhos, Dattatray J. Late, B. C. Viana, R. S. Alencar, M. Terrones, A. G. Souza Filho, A. Jorio and J. Ribeiro-Soares

Phys. Chem. Chem. Phys., 2024, 26, 27260 DOI:10.1039/D4CP02695K

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Jiayun Fan, Alexander K. Lemmens, Hans Sanders, Michiel Hilbers, Wim Roeterdink and Wybren Jan Buma

Phys. Chem. Chem. Phys., 2024, 26, 27270 DOI:10.1039/D4CP02087A

Issue 42

Quantum chemical studies of the reaction mechanisms of enzymatic CO2 conversion

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Phys. Chem. Chem. Phys., 2024, 26, 26677 DOI:10.1039/D4CP03049D

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Phys. Chem. Chem. Phys., 2024, 26, 26719 DOI:10.1039/D4CP01844C

Issue 41

UV wavelength-dependent photoionization quantum yields for the dark 1nπ* state of aqueous thymidine

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Phys. Chem. Chem. Phys., 2024, 26, 26251 DOI:10.1039/D4CP02594F

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Phys. Chem. Chem. Phys., 2024, 26, 26156 DOI:10.1039/D3CP04611G

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Phys. Chem. Chem. Phys., 2024, 26, 26238 DOI:10.1039/D4CP02729A

Issue 40

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Phys. Chem. Chem. Phys., 2024, 26, 25780 DOI:10.1039/D4CP01721H

Issue 39

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Phys. Chem. Chem. Phys., 2024, 26, 25319 DOI:10.1039/D4CP01757A

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Phys. Chem. Chem. Phys., 2024, 26, 25329 DOI:10.1039/D4CP00927D

Issue 38

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Phys. Chem. Chem. Phys., 2024, 26, 24791 DOI:10.1039/D4CP02723J

Issue 37

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Phys. Chem. Chem. Phys., 2024, 26, 24250 DOI:10.1039/D4CP02357A

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Phys. Chem. Chem. Phys., 2024, 26, 24246 DOI:10.1039/D4CP02043J

Issue 36

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Phys. Chem. Chem. Phys., 2024, 26, 23570 DOI:10.1039/D4CP02103G

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Phys. Chem. Chem. Phys., 2024, 26, 23528 DOI:10.1039/D4CP01626B

Issue 35

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Phys. Chem. Chem. Phys., 2024, 26, 22858 DOI:10.1039/D4CP02202E

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Phys. Chem. Chem. Phys., 2024, 26, 22870 DOI:10.1039/D4CP01989J

Issue 34

Tracking the reaction networks of acetaldehyde oxide and glyoxal oxide Criegee intermediates in the ozone-assisted oxidation reaction of crotonaldehyde

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Phys. Chem. Chem. Phys., 2024, 26, 22319 DOI:10.1039/D4CP01942C

Issue 33

Metal–ligand bond in group-11 complexes and nanoclusters

Maryam Sabooni Asre Hazer, Sami Malola and Hannu Häkkinen

Phys. Chem. Chem. Phys., 2024, 26, 21954 DOI:10.1039/D4CP00848K

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Sofia Zinzani and Francesca Baletto

Phys. Chem. Chem. Phys., 2024, 26, 21965 DOI:10.1039/D4CP00916A

Issue 32

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Xiaoyang Liu, Yang Liu, Luke D. Gibson, Mingyuan Ge, Daniel Olds, Denis Leshchev, Jianming Bai, Anna M. Plonka, Phillip Halstenberg, Hui Zhong, Sanjit Ghose, Cheng-Hung Lin, Xiaoyin Zheng, Xianghui Xiao, Wah-Keat Lee, Sheng Dai, German D. Samolyuk, Vyacheslav S. Bryantsev, Anatoly I. Frenkel and Yu-chen Karen Chen-Wiegart

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Phys. Chem. Chem. Phys., 2024, 26, 21357 DOI:10.1039/D4CP02367F

Issue 31

A first-principles alternative to empirical solvent parameters

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Phys. Chem. Chem. Phys., 2024, 26, 20750 DOI:10.1039/D4CP01975J

Issue 30

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Phys. Chem. Chem. Phys., 2024, 26, 20261 DOI:10.1039/D3CP05063G

Issue 29

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Helen Chadwick

Phys. Chem. Chem. Phys., 2024, 26, 19630 DOI:10.1039/D4CP01785D

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Nickolas A. Joyner, João Gabriel Farias Romeu, Brian Kent and David A. Dixon

Phys. Chem. Chem. Phys., 2024, 26, 19646 DOI:10.1039/D4CP01796J

Issue 28

Recent advances in organic molecule reactions on metal surfaces

Hong-Ying Gao

Phys. Chem. Chem. Phys., 2024, 26, 19052 DOI:10.1039/D3CP06148E

 A systematic theoretical study of CO2 hydrogenation towards methanol on Cu-based bimetallic catalysts: role of the CHO&CH3OH descriptor in thermodynamic analysis

Huang Qin, Hai Zhang, Kunmin Wu, Xingzi Wang and Weidong Fan

Phys. Chem. Chem. Phys., 2024, 26, 19088 DOI:10.1039/D4CP01009D

Issue 27

Characterization of changes in the electronic structure of platinum sub-nanoclusters supported on graphene induced by oxygen adsorption

Hinoki Hirase, Kenji Iida and Jun-ya Hasegawa

Phys. Chem. Chem. Phys., 2024, 26, 18530 DOI:10.1039/D4CP00555D

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Phys. Chem. Chem. Phys., 2024, 26, 18538 DOI:10.1039/D4CP00970C

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Sanjana Panchagnula, Jerry Kamer, Alessandra Candian, Helgi R. Hrodmarsson, Harold Linnartz, Jordy Bouwman and Alexander G. G. M. Tielens

Phys. Chem. Chem. Phys., 2024, 26, 18557 DOI:10.1039/D4CP01301H

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Phys. Chem. Chem. Phys., 2024, 26, 18547 DOI:10.1039/D4CP01814A

Issue 26

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Chaoqi Chen, Satoru Ikemoto, Gen-ichi Yokota, Kimitaka Higuchi, Satoshi Muratsugu and Mizuki Tada

Phys. Chem. Chem. Phys., 2024, 26, 17979 DOI:10.1039/D4CP01432D

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Issue 25

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Issue 24

Designing barrier-free metal/MoS2 contacts through electrene insertion

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Phys. Chem. Chem. Phys., 2024, 26, 16947 DOI:10.1039/D3CP06112D

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Issue 23

The effect of a polymer capping agent on electrodeposited silver nanoparticles in a silver deposition-based electrochromic device

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Phys. Chem. Chem. Phys., 2024, 26, 16466 DOI:10.1039/D3CP06281C

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Phys. Chem. Chem. Phys., 2024, 26, 16488 DOI:10.1039/D3CP05739A

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Phys. Chem. Chem. Phys., 2024, 26, 16477 DOI:10.1039/D4CP00375F

Issue 22

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Gábor Czakó, Balázs Gruber, Dóra Papp, Viktor Tajti, Domonkos A. Tasi and Cangtao Yin

Phys. Chem. Chem. Phys., 2024, 26, 15818 DOI:10.1039/D4CP00417E

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Issue 21

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Phys. Chem. Chem. Phys., 2024, 26, 15130 DOI:10.1039/D4CP00053F

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Juliana J. Antonio and Elfi Kraka

Phys. Chem. Chem. Phys., 2024, 26, 15143 DOI:10.1039/D4CP00225C

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Hirosuke Matsui, Tomoro Ohta, Takahiro Nakamura, Tomoya Uruga and Mizuki Tada

Phys. Chem. Chem. Phys., 2024, 26, 15115 DOI:10.1039/D4CP00728J

Issue 20

Photodissociation of deuterated pyrrole–ammonia clusters: H-atom transfer or electron coupled proton transfer?
Stefan Fuchs and Bernhard DickPhys. Chem. Chem. Phys., 2024, 26, 14514 DOI:10.1039/D4CP00566J		 Deep learning-enhanced characterization of bubble dynamics in proton exchange membrane water electrolyzers
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Issue 19

Molecular-scale understanding of diluent effects on ligand assembly for metal ion separations

Derrick Poe, Soenke Seifert and Michael J. Servis

Phys. Chem. Chem. Phys., 2024, 26, 14108 DOI:10.1039/D3CP05972C

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Ruizhi Qiu, Jun Tang, Jinfan Chen, Pengchuang Liu and Qi Wang

Phys. Chem. Chem. Phys., 2024, 26, 14122 DOI:10.1039/D3CP05249D

Issue 18

Dynamic effects on the nonlinear optical properties of donor acceptor stenhouse adducts: insights from combined MD + QM simulations

Angela Dellai, Carmelo Naim, Javier Cerezo, Giacomo Prampolini and Frédéric Castet

Phys. Chem. Chem. Phys., 2024, 26, 13639 DOI:10.1039/D4CP00310A

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Yanan Gao, Hitoshi Asahina, Shoichi Matsuda, Hidenori Noguchi and Kohei Uosaki

Phys. Chem. Chem. Phys., 2024, 26, 13655 DOI:10.1039/D4CP00428K

 The structure-giving role of Rb+ ions for water–ice nanoislands supported on Cu(111)

Javier A. Martínez, Inga C. Langguth, David Olivenza-León and Karina Morgenstern

Phys. Chem. Chem. Phys., 2024, 26, 13667 DOI:10.1039/D3CP05968E

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Ransel Barzaga and Gao-Lei Hou

Phys. Chem. Chem. Phys., 2024, 26, 13622 DOI:10.1039/D4CP00146J

Issue 17

Searching for stable copper borozene complexes in CuB7− and CuB8−

Wei-Jia Chen, Anton S. Pozdeev, Hyun Wook Choi, Alexander I. Boldyrev, Dao-Fu Yuan, Ivan A. Popov and Lai-Sheng Wang

Phys. Chem. Chem. Phys., 2024, 26, 12928 DOI:10.1039/D4CP00296B

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Phys. Chem. Chem. Phys., 2024, 26, 13020 DOI:10.1039/D3CP04213H

 Investigating the behaviour of NaCl brines and hydrocarbons in porous alumina using low-field NMR relaxation and diffusion methods

Aristarchos Mavridis, Mark Sankey, Kuhan Chellappah and Carmine D’Agostino

Phys. Chem. Chem. Phys., 2024, 26, 13012 DOI:10.1039/D4CP00361F

Issue 16

Nano-protrusions in intercalated graphite: understanding the structural and electronic effects through DFT

Hussam Bouaamlat, Ari Paavo Seitsonen, Gianlorenzo Bussetti, Rossella Yivlialin, Stefania De Rosa, Paolo Branchini and Luca Tortora

Phys. Chem. Chem. Phys., 2024, 26, 12269 DOI:10.1039/D3CP05706B

 Impact of long-range attraction on desorption kinetics

Florian Schneider, Lukas Höltkemeier, Andrea Floris, Lev Kantorovich, Ralf Bechstein and Angelika Kühnle

Phys. Chem. Chem. Phys., 2024, 26, 12282 DOI:10.1039/D3CP05465A

Issue 15

Anomalous proton transfer of a photoacid HPTS in nonaqueous reverse micelles

Taehyung Jang, Sebok Lee and Yoonsoo Pang

Phys. Chem. Chem. Phys., 2024, 26, 11283 DOI:10.1039/D3CP05710K

 Photochemical formation of the elusive Dewar isomers of aromatic systems: why are substituted azaborines different?

Enrique M. Arpa, Sven Stafström and Bo Durbeej

Phys. Chem. Chem. Phys., 2024, 26, 11295 DOI:10.1039/D4CP00777H

 Cs+ conductance in graphene membranes with Ångström-scale pores: the role of pore entrance geometry

Enrique Wagemann, Na Young Kim and Sushanta K. Mitra

Phys. Chem. Chem. Phys., 2024, 26, 11311 DOI:10.1039/D4CP00400K

 Multiple hydrogen-bonded dimers: are only the frontier atoms relevant?

Celine Nieuwland, David Almacellas, Mac M. Veldhuizen, Lucas de Azevedo Santos, Jordi Poater and Célia Fonseca Guerra

Phys. Chem. Chem. Phys., 2024, 26, 11306 DOI:10.1039/D3CP05244C

Issue 14

Predicting two-dimensional semiconductors using conductivity effective mass

Wenjun Zhang, Zhikun Yao and Lee A. Burton

Phys. Chem. Chem. Phys., 2024, 26, 10520 DOI:10.1039/D4CP00277F

 Confinement-induced clustering of H2 and CO2 gas molecules in hydrated nanopores

Aditya Choudhary and Tuan A. Ho

Phys. Chem. Chem. Phys., 2024, 26, 10506 DOI:10.1039/D3CP06024A

Issue 13

Nanoscale insights into graphene oxide reduction by tip-enhanced Raman spectroscopy

Xiao You, Sangita Maharjan, Kizhanipuram Vinodgopal and Joanna M. Atkin

Phys. Chem. Chem. Phys., 2024, 26, 9871 DOI:10.1039/D3CP04711C

 Kiwi peel waste as a recyclable adsorbent to remove textile dyes from water: Direct Blue 78 removal and recovery

Jennifer Gubitosa, Vito Rizzi, Paola Fini, Sergio Nuzzo and Pinalysa Cosma

Phys. Chem. Chem. Phys., 2024, 26, 9891 DOI:10.1039/D4CP00174E

 Background signal suppression by opposite polarity subtraction for targeted DNP NMR spectroscopy on mixture samples

Zhongliang Zhang, Ken Kato, Hajime Tamaki and Yoh Matsuki

Phys. Chem. Chem. Phys., 2024, 26, 9880 DOI:10.1039/D3CP06280E

Issue 12

Interaction of low-energy electrons with radiosensitizers

Barbora Sedmidubská and Jaroslav Kočišek

Phys. Chem. Chem. Phys., 2024, 26, 9112 DOI:10.1039/D3CP06003A

 Molecular recognition of ITIM/ITSM domains with SHP2 and their allosteric effect

Yan Cheng, Weiwei Ouyang, Ling Liu, Lingkai Tang, Zhigang Zhang, Xinru Yue, Li Liang, Jianping Hu and Ting Luo

Phys. Chem. Chem. Phys., 2024, 26, 9155 DOI:10.1039/D3CP03923D

 Substrate suppression of oxidation process in pnictogen monolayers

Rafael L. H. Freire, F. Crasto de Lima and A. Fazzio

Phys. Chem. Chem. Phys., 2024, 26, 9149 DOI:10.1039/D3CP03976E

Issue 11

Electron doping as a handle to increase the Curie temperature in ferrimagnetic Mn3Si2X6 (X = Se, Te)

Lei Qiao, Paolo Barone, Baishun Yang, Phil D.C. King, Wei Ren and Silvia Picozzi

Phys. Chem. Chem. Phys., 2024, 26, 8604 DOI:10.1039/D3CP05525F

 A density functional theory benchmark on antioxidant-related properties of polyphenols

Rodrigo A. Mendes, Victor A. S. da Mata, Alex Brown and Gabriel L. C. de Souza

Phys. Chem. Chem. Phys., 2024, 26, 8613 DOI:10.1039/D3CP04412B

Issue 10

Electron beam-induced demetallation of Fe, Co, Ni, Cu, Zn, Pd, and Pt metalloporphyrins: insights in e-beam chemistry and metal cluster formations

Jongseong Park, Sol Lee, Orein Francis Jafter, Jinwoo Cheon and Dominik Lungerich

Phys. Chem. Chem. Phys., 2024, 26, 8051 DOI:10.1039/D3CP05848D

 Poly(dimethylsiloxane) as a room-temperature solid solvent for photophysics and photochemistry

John A. Clark, Samantha Robinson, Eli M. Espinoza, Duoduo Bao, James B. Derr, Luca Croft, Omar O’Mari, William H. Grover and Valentine I. Vullev

Phys. Chem. Chem. Phys., 2024, 26, 8062 DOI:10.1039/D3CP05413F

 Influence of temperature on bend, twist and twist–bend coupling of dsDNA

Zihao Zhang, Xuankang Mou, Yahong Zhang, Linli He and Shiben Li

Phys. Chem. Chem. Phys., 2024, 26, 8077 DOI:10.1039/D3CP04932A

Issue 9

A confinement-regulated (H3C–NH3)+ ion as a smallest dual-wheel rotator showing bisected rotation dynamics

Wang Li, Miao Xie, Shi-Yong Zhang, Cheng-Hui Zeng, Zi-Yi Du and Chun-Ting He

Phys. Chem. Chem. Phys., 2024, 26, 7269 DOI:10.1039/D3CP05406C

 Elastic and electronically inelastic scattering of electrons by the pyrazine molecule

Murilo O. Silva, Giseli M. Moreira, Jaime Rosado, Francisco Blanco, Gustavo García, Márcio H. F. Bettega and Romarly F. da Costa

Phys. Chem. Chem. Phys., 2024, 26, 7276 DOI:10.1039/D3CP04619B

Issue 8

Tetracoordinate Co(II) complexes with semi-coordination as stable single-ion magnets for deposition on graphene

Jorge Navarro Giraldo, Jakub Hrubý, Šárka Vavrečková, Ondřej F. Fellner, Lubomír Havlíček, DaVonne Henry, Shehan de Silva, Radovan Herchel, Miroslav Bartoš, Ivan Šalitroš, Vinicius T. Santana, Paola Barbara, Ivan Nemec and Petr Neugebauer

Phys. Chem. Chem. Phys., 2023, 25, 29516 DOI:10.1039/D3CP01426F

 Mixed quantum/classical calculations of rotationally inelastic scattering in the CO + CO system: a comparison with fully quantum results

Dulat Bostan, Bikramaditya Mandal, Carolin Joy, Michał Żółtowski, François Lique, Jérôme Loreau, Ernesto Quintas-Sánchez, Adrian Batista-Planas, Richard Dawes and Dmitri Babikov

Phys. Chem. Chem. Phys., 2024, 26, 6627 DOI:10.1039/D3CP05369E

 Small luminescent silver clusters stabilized in porous crystalline solids

Naoya Haraguchi, Taisei Kurosaki and Sayaka Uchida

Phys. Chem. Chem. Phys., 2024, 26, 6512 DOI:10.1039/D3CP04589G

 Photochemical mechanistic study of hexafluorobenzene involving the low-lying states

Duoduo Li, Xinli Song, Jinming Liu and Song Zhang

Phys. Chem. Chem. Phys., 2024, 26, 6638 DOI:10.1039/D3CP04184K

Issue 7

Dissociative electron attachment to carbon tetrachloride probed by velocity map imaging

Anirban Paul, Dhananjay Nandi, Daniel S. Slaughter, Juraj Fedor and Pamir Nag

Phys. Chem. Chem. Phys., 2024, 26, 5783 DOI:10.1039/D3CP04834A

 Dynamics of dissociative electron attachment to aliphatic thiols

Sukanta Das and Vaibhav S. Prabhudesai

Phys. Chem. Chem. Phys., 2024, 26, 5793 DOI:10.1039/D3CP05456J

 Comparing brute force to transition path sampling for gas hydrate nucleation with a flat interface: comments on time reversal symmetry

Matthew R. Walsh

Phys. Chem. Chem. Phys., 2024, 26, 5762 DOI:10.1039/D3CP05059A

Issue 6

A thorough mechanistic study of ethanol, acetaldehyde, and ethylene adsorption on Cu-MOR via DFT analysis

Yuli Ma and Junyu Lang

Phys. Chem. Chem. Phys., 2024, 26, 4845 DOI:10.1039/D3CP05314H

 Theoretical trends in the dynamics simulations of molecular machines across multiple scales

Weijia Xu, Yuanda Tao, Haoyang Xu and Jin Wen

Phys. Chem. Chem. Phys., 2024, 26, 4828 DOI:10.1039/D3CP05201J

 Chiroptical activity of benzannulated N-heterocyclic carbene rhenium(I) tricarbonyl halide complexes: towards efficient circularly polarized luminescence emitters

Valerio Giuso, Christophe Gourlaouen, Mathias Delporte–Pébay, Thomas Groizard, Nicolas Vanthuyne, Jeanne Crassous, Chantal Daniel and Matteo Mauro

Phys. Chem. Chem. Phys., 2024, 26, 4855 DOI:10.1039/D3CP04300B

Issue 5

Effect of polymer addition on the phase behavior of oil–water–surfactant systems of Winsor III type

Ming Lu, Björn Lindman and Krister Holmberg

Phys. Chem. Chem. Phys., 2024, 26, 3699 DOI:10.1039/D3CP04730J

 Oligomer-assisted self-assembly of bisurea in organic solvent media

Ching-Hung Wu, Ling-Hua Huang and Chi-Chung Hua

Phys. Chem. Chem. Phys., 2024, 26, 3810 DOI:10.1039/D3CP04464E

 Unexpected reduction in thermal conductivity observed in graphene/h-BN heterostructures

Zhang Wu, Rumeng Liu, Ning Wei and Lifeng Wang

Phys. Chem. Chem. Phys., 2024, 26, 3823 DOI:10.1039/D3CP05407A

 Ideal two-dimensional quantum spin Hall insulators MgA2Te4 (A = Ga, In) with Rashba spin splitting and tunable properties

Jiaqi Li, Xinlu Cheng and Hong Zhang

Phys. Chem. Chem. Phys., 2024, 26, 3815 DOI:10.1039/D3CP04898E

Issue 4

Solvent effects on extractant conformational energetics in liquid–liquid extraction: a simulation study of molecular solvents and ionic liquids

Xiaoyu Wang, Srikanth Nayak, Richard E. Wilson, L. Soderholm and Michael J. Servis

Phys. Chem. Chem. Phys., 2024, 26, 2877 DOI:10.1039/D3CP04680J

 Experimental phase diagram and its temporal evolution for submicron 2-methylglutaric acid and ammonium sulfate aerosol particles

Qishen Huang, Kiran R. Pitta, Kayla Constantini, Emily-Jean E. Ott, Andreas Zuend and Miriam Arak Freedman

Phys. Chem. Chem. Phys., 2024, 26, 2887 DOI:10.1039/D3CP04411D

 An OrthoBoXY-method for various alternative box geometries

Johanna Busch and Dietmar Paschek

Phys. Chem. Chem. Phys., 2024, 26, 2907 DOI:10.1039/D3CP04916G

 Ion current rectification properties of non-Newtonian fluids in conical nanochannels

Lei Tang, Yu Hao, Li Peng, Runxin Liu, Yi Zhou and Jie Li

Phys. Chem. Chem. Phys., 2024, 26, 2895 DOI:10.1039/D3CP05184F

Issue 3

A model study of ceria–Pt electrocatalysts: stability, redox properties and hydrogen intercalation

Lukáš Fusek, Pankaj Kumar Samal, Jiří Keresteš, Ivan Khalakhan, Viktor Johánek, Yaroslava Lykhach, Jörg Libuda, Olaf Brummel and Josef Mysliveček

Phys. Chem. Chem. Phys., 2024, 26, 1630 DOI:10.1039/D3CP03831A

 Addressing electronic and dynamical evolution of molecules and molecular clusters: DFTB simulations of energy relaxation in polycyclic aromatic hydrocarbons

Mathias Rapacioli, Maysa Yusef Buey and Fernand Spiegelman

Phys. Chem. Chem. Phys., 2024, 26, 1499 DOI:10.1039/D3CP02852F

 Analysis and interpretation of first passage time distributions featuring rare events

Esmae J. Woods and David J. Wales

Phys. Chem. Chem. Phys., 2024, 26, 1640 DOI:10.1039/D3CP04199A

 Various states of water species in an anion exchange membrane characterized by Raman spectroscopy under controlled temperature and humidity

Solomon Wekesa Wakolo, Donald A. Tryk, Hiromichi Nishiyama, Kenji Miyatake, Akihiro Iiyama and Junji Inukai

Phys. Chem. Chem. Phys., 2024, 26, 1658 DOI:10.1039/D3CP03660J

Issue 2

Modeling Henry’s law and phase separations of water–NaCl–organic mixtures with solvation and ion-pairing

Aaron D. Wilson, Zi Hao Foo, Ashini S. Jayasinghe, Caleb Stetson, Hyeonseok Lee, Harry W. Rollins, Akshay Deshmukh and John H. Lienhard

Phys. Chem. Chem. Phys., 2024, 26, 749 DOI:10.1039/D3CP02003G

 Heavy element incorporation in nitroimidazole radiosensitizers: molecular-level insights into fragmentation dynamics

Pamela H. W. Svensson, Lucas Schwob, Oscar Grånäs, Isaak Unger, Olle Björneholm, Nicusor Timneanu, Rebecka Lindblad, Anna-Lydia Vieli, Vicente Zamudio-Bayer, Martin Timm, Konstantin Hirsch, Carl Caleman and Marta Berholts

Phys. Chem. Chem. Phys., 2024, 26, 770 DOI:10.1039/D3CP03800A

 Bacterial model membranes under the harsh subsurface conditions of Mars

Attila Tortorella, Rosario Oliva, Concetta Giancola, Luigi Petraccone and Roland Winter

Phys. Chem. Chem. Phys., 2024, 26, 760 DOI:10.1039/D3CP03911K

Issue 1

The 25th Anniversary celebratory cover of PCCP

 

 

 Direct thermodynamic characterization of solid-state reactions by isothermal calorimetry

Marija Cvetnić, Robert Šplajt, Edi Topić, Mirta Rubčić and Nikola Bregović

Phys. Chem. Chem. Phys., 2024, 26, 67 DOI:10.1039/D3CP03933A

 Enhancing the upconversion of Er3+ incorporated BaTiO3 by introducing oxygen vacancies

Young Gwon Jung, Hyeongyu Bae and Kang Taek Lee

Phys. Chem. Chem. Phys., 2024, 26, 76 DOI:10.1039/D3CP02133E

 Overcoming the barrier: designing novel thermally robust shape memory vitrimers by establishing a new machine learning framework

Cheng Yan, Xiaming Feng, John Konlan, Patrick Mensah and Guoqiang Li

Phys. Chem. Chem. Phys., 2023, 25, 30049 DOI: 10.1039/D3CP03631F
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