PCCP Blog

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Size effects in the chemistry and physics of atomic and molecular clusters, nanoparticles and nanostructures is now online and free to access until the end of February 2025.

This themed collection was organised on the occasion of the International Symposium on Small Particles and Inorganic Clusters – ISSPIC XXI that took place from 3^rd-8^th September 2023 in Berlin, Germany. The ISSPIC conference series is devoted to communicating the progress in experimental and theoretical studies of materials at the nano and sub-nano scale.

Guest Edited by André Fielicke, Sandra Lang, and Thorsten M. Bernhardt this collection focusses on a wide range of areas affecting the chemistry and physics of atomic and molecular clusters, nanoparticles and nanostructures.

Read the full issue online
It includes:

Editorial
Size effects in the chemistry and physics of atomic and molecular clusters, nanoparticles and nanostructures
André Fielicke, Sandra Lang, and Thorsten M. Bernhardt
Phys. Chem. Chem. Phys., 2024,. DOI: 10.1039/d4cp90160fI

Perspective
An experimental perspective on nanoparticle electrochemistry
Esperanza Sedano Varo, Rikke Egeberg Tankard, Julius Lucas Needham, Esteban Gioria, Filippo Romeggio, Chorkendorff, Christian Danvad Damsgaard and Jakob Kibsgaard
Phys. Chem. Chem. Phys., 2024, 26, 17456-17466. DOI: 10.1039/D4CP00889H

Communication
A chiral metal cluster triggers enantiospecific electronic transport
Omar Hernández-Montes, Ignacio L. Garzón and J. Eduardo Barrios-Vargas
Phys. Chem. Chem. Phys., 2024, 26, 11277-11282. DOI: 10.1039/D3CP04581A

Paper
Cluster size dependent coordination of formate to free manganese oxide clusters
Sandra M. Lang, Thorsten M. Bernhardt, Joost M. Bakker, Robert N. Barnettc and Uzi Landman
Phys. Chem. Chem. Phys., 2023, 25, 32166–32172. DOI: 10.1039/D3CP04035F

Paper
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, 12928–12938. DOI: 10.1039/D4CP00296B

Paper
Microhydration of small protonated polyaromatic hydrocarbons: a first principles study
Muthuramalingam Prakash, K. Rudharachari Maiyelvaganan, N. Giri Lakshman, C. Gopalakrishnan and Majdi Hochlaf
Phys. Chem. Chem. Phys., 2024, 26, 17489-17503. DOI: 10.1039/D3CP06000D

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

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Fundamental Basis of Mechanochemical Reactivity is now online and free to access until the end of January 2025.

There is a growing need to understand how mechanical energy drives physico-chemical transformations in individual molecules as well as in complex materials, which requires a non-traditional way of thinking about chemical reactivity.

Guest Edited by Adam A.L. Michalchuk (University of Birmingham) and Francesco Delogu (University of Cagliari), this collection aims to highlight original achievements or historical perspectives which provide or discuss developments in understanding fundamental aspects of mechanically driven reactivity of individual molecules and solids.

Read the full issue online
It includes:

Editorial
Fundamental basis of mechanochemical reactivity
Adam A. L. Michalchuk and Francesco Delogu
Phys. Chem. Chem. Phys., 2024, 26, 27245-27247. DOI: 10.1039/D4CP90153C

Review
Wandering through quantum-mechanochemistry: from concepts to reactivity and switches
Mercedes Alonso, Tom Bettens, Jochen Eeckhoudt, Paul Geerlings and Frank De Proft
Phys. Chem. Chem. Phys., 2024, 26, 21-35. DOI: 10.1039/D3CP04907H

Communication
Elucidating mechanochemical reactivity of a ternary halogen-bonded cocrystal system by computational and calorimetric studies
Lavanya Kumar, Sibananda G. Dash, Katarina Leko, Damian Trzybiński, Nikola Bregović, Dominik Cinčić and Mihails Arhangelskis
Phys. Chem. Chem. Phys., 2023, 25, 28576-28580. DOI: 10.1039/D3CP04358D

Paper
Kinetics of the mechanically induced ibuprofen–nicotinamide co-crystal formation by in situ X-ray diffraction
Lucia Casali, Maria Carta, Adam A. L. Michalchuk, Francesco Delogu and Franziska Emmerling
Phys. Chem. Chem. Phys., 2024, 26, 22041-22048. DOI: 10.1039/D4CP01457J

Paper
In situ monitoring of mechanochemical MOF formation by NMR relaxation time correlation
Madeleine E. Leger, Jiangfeng Guo, Bryce MacMillan, Hatem M. Titi, Tomislav Friščić, Bruce Balcom and Barry A. Blight
Phys. Chem. Chem. Phys., 2024, 26, 543-550. DOI: 10.1039/D3CP05555H

Paper
Comparison of mechanochemical methods in the synthesis of binaphthol–benzoquinone based cocrystals
Siddarth Nagapudi and Karthik Nagapudi
Phys. Chem. Chem. Phys., 2024, 26, 12545-12551. DOI: 10.1039/D3CP04713J

Paper
Exploring the role of solvent polarity in mechanochemical Knoevenagel condensation: in situ investigation and isolation of reaction intermediates
Kerstin Scheurrell, Inês C. B. Martins, Claire Murray and Franziska Emmerling
Phys. Chem. Chem. Phys., 2023, 25, 23637-23644. DOI: 10.1039/D3CP02883F

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

More mechanochemistry

Has this themed collection sparked your interest in mechanochemistry? Discover our companion journal RSC Mechanochemistry, the first to focus entirely on the study of mechanical forces in chemistry and the central role of mechanochemistry in many other disciplines.

This themed collection aims to highlight recent experimental and theoretical advances to unravel the connection between the initial energy transfer in interactions between isolated molecules or clusters and photons, electrons, or heavy particles (ions, atoms, molecules), and the related molecular dynamics on timescales spanning more than twenty orders of magnitude – from attoseconds to minutes and beyond. This knowledge is important for fundamental atomic and molecular physics, chemical physics and physical chemistry, and for a broad range of applications in e.g. astrophysics and -chemistry, atmospheric science, and radiation damage on the nanoscale.

Guest Edited by Professor Henning Zettergren and Dr Alicja Domaracka, this collection reviews the recent experimental and theoretical achievements that aim to understand dynamics of molecules.

Read the full issue online
It includes:

Editorial
Molecular dynamics in the gas phase
Henning Zettergren and Alicja Domaracka
Phys. Chem. Chem. Phys., 2024, 26, 18529-18529. DOI: 10.1039/D4CP90102A

Paper
Bond breaking and making in mixed clusters of fullerene and coronene molecules induced by keV-ion impact
Naemi Florin, Alicja Domaracka, Patrick Rousseau, Michael Gatchell and Henning Zettergren
Phys. Chem. Chem. Phys., 2024, 26, 20340-20347. DOI: 10.1039/D4CP01147C

Paper
Gas-phase formation of glycolonitrile in the interstellar medium
Luis Guerrero-Méndez, Anxo Lema-Saavedra, Elena Jiménez, Antonio Fernández-Ramos and Emilio Martínez-Núñez
Phys. Chem. Chem. Phys., 2023, 25, 20988-20996. DOI: 10.1039/ D3CP02379F

Paper
Mapping the electronic transitions of protonation sites in peptides using soft X-ray action spectroscopy
Juliette Leroux and Sadia Bari et al
Phys. Chem. Chem. Phys., 2023, 25, 25603-25618. DOI: 10.1039/ D3CP02524A

Paper
Ultrafast dynamics of fluorene initiated by highly intense laser fields
Melanie Schnell et al
Phys. Chem. Chem. Phys., 2024, 26, 20261-20272. DOI: 10.1039/D3CP05063G

Paper
Benchmarking non-adiabatic quantum dynamics using the molecular Tully models
Sandra Gómez, Eryn Spinlove and Graham Worth
Phys. Chem. Chem. Phys., 2024, 26, 1829-1844. DOI: 10.1039/ D3CP03964A

Paper
Ionic fragmentation products of benzonitrile as important intermediates in the growth of polycyclic aromatic hydrocarbons
Daniël B. Rap, Johanna G. M. Schrauwen, Britta Redlich and Sandra Brünken
Phys. Chem. Chem. Phys., 2024, 26, 7296-7307. DOI: 10.1039/ D3CP05574D

Paper
The impact of non-adiabatic effects on reaction dynamics: a study based on the adiabatic and non-adiabatic potential energy surfaces of CaH₂⁺
Di He, Wentao Li, Quanjiang Li, Shenghui Chen, Li Wang, Yanli Liu and Meishan Wang
Phys. Chem. Chem. Phys., 2023, 25, 22744-22754. DOI: 10.1039/D3CP02416D

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Benchmark Experiments for Numerical Quantum Chemistry is now online and free to access until the end of January 2024.

Benchmarking is a core activity in the development of quantum chemical methods. This is something which is recognized across the different fields of application but the scope of benchmarking and the processes behind it are often times a matter of discussion.

Guest Edited by Ricardo Mata (University of Göttingen), Martin Suhm (University of Göttingen) and Anne Zehnacker (University of Paris – Saclay), this collection is dedicated to the different facets of experimental benchmarking activities and their consequences for quantum chemical predictions.

Read the full issue online
It includes:

Editorial
Benchmark experiments for numerical quantum chemistry
Ricardo A. Mata, Anne Zehnacker-Rentien and Martin A. Suhm
Phys. Chem. Chem. Phys., 2023, 25, 26415-26416. DOI: 10.1039/D3CP90186F

Perspective
Setting up the HyDRA blind challenge for the microhydration of organic molecules
Taija L. Fischer, Margarethe Bödecker, Anne Zehnacker-Rentien, Ricardo A. Mata and Martin A. Suhm
Phys. Chem. Chem. Phys., 2022, 24, 11442-11454. DOI: 10.1039/D2CP01119K

Review
On the vibrations of formic acid predicted from first principles
Anna Klára Kelemen and Sandra Luber
Phys. Chem. Chem. Phys., 2022, 24, 28109-28120. DOI: 10.1039/D2CP04417J

Paper
Reliable prediction of association (free) energies of supramolecular complexes with heavy main group elements – the HS13L benchmark set
Johannes Gorges, Stefan Grimme and Andreas Hansen
Phys. Chem. Chem. Phys., 2022, 24, 28831-28843. DOI: 10.1039/D2CP04049B

Paper
Accuracy of quantum chemistry structures of chiral tag complexes and the assignment of absolute configuration
Kevin Mayer, Channing West, Frank E. Marshall, Galen Sedo, Garry S. Grubbs, Luca Evangelisti and Brooks H. Pate
Phys. Chem. Chem. Phys., 2022, 24, 27705-27721. DOI: 10.1039/D2CP04060C

Paper
Cation-responsive cavity expansion of valinomycin revealed by cryogenic ion trap infrared spectroscopy
Keisuke Hirata, Eiko Sato, James M. Lisy, Shun-Ichi Ishiuchi and Masaaki Fujii
Phys. Chem. Chem. Phys., 2023, 25, 1075-1080. DOI: 10.1039/D2CP04570B

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

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Computational Modelling as a Tool in Catalytic Science is now online and free to access until the end of October 2023.

Computational modelling techniques now play a vital role in catalytic science. Atomic and molecular level simulation is used widely and increasingly routinely in modelling structural and mechanistic properties, especially those of the active site. Computational catalysis embraces a wide range of techniques, which at the molecular level include both static and dynamical simulations based on interatomic potentials and quantum mechanical methods using both periodic and embedded cluster techniques. The field is advancing rapidly owing to developments in technique and the continuing growth in the capability of computer hardware; and importantly it is becoming increasingly predictive with modelling guiding rather than simply explaining experiment.

Guest Edited by Professor Richard Catlow (University College London and Cardiff University), Dr Matthew Quesne (Cardiff University), and Dr Arunabhiram Chutia (University of Lincoln), this collection provides a survey of the state-of-the-art in the field.

Read the full collection online
It includes:

Editorial
Computational modelling in catalytic science
C. Richard A. Catlow, Arunabhiram Chutia, and Matthew G. Quesne
Phys. Chem. Chem. Phys., 2023, Advance Article. DOI: 10.1039/D3CP90127K

Review
The application of QM/MM simulations in heterogeneous catalysis
Gabriel Adrian Bramley, Owain Tomos Beynon, Pavel Viktorovich Stishenko, and Andrew James Logsdail
Phys. Chem. Chem. Phys., 2023, 25, 6562-6585. DOI: 10.1039/D2CP04537K

Perspective
Multiscale QM/MM modelling of catalytic systems with ChemShell
Y. Lu, T. W. Keal, et al.
Phys. Chem. Chem. Phys., 2023, Advance Article. DOI: 10.1039/D3CP00648D

Paper
The catalytic hydrogenolysis of compounds derived from guaiacol on the Cu (111) surface: mechanisms from DFT studies
Destiny Konadu, Caroline R. Kwawu, Elliot S. Menkah, Richard Tia, Evans Adei, and Nora de Leeuw
Phys. Chem. Chem. Phys., 2023, 25, 6247-6252. DOI: 10.1039/D2CP04352A

Paper
Pt₃₈ as a promising ethanol catalyst: a first principles study
Vagner Alexandre Rigo and Francesca Baletto
Phys. Chem. Chem. Phys., 2023, 25, 4649-4655. DOI: 10.1039/D2CP04323H

Paper
Stereodynamics effects in grazing-incidence fast-molecule diffraction
M. del Cueto, A. S. Muzas, F. Martín, and C. Díaz
Phys. Chem. Chem. Phys., 2022, 24, 19541-19551. DOI: 10.1039/D2CP02109A

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

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Stability and properties of new-generation metal and metal-oxide clusters down to subnanometer scale is now online and free to access until the end of September 2023.

This collection brings together theory, fundamental-oriented research in vacuum and superfluid helium droplets, including metal clusters of astrochemical relevance, and the most applied-oriented research of metal and metal oxide clusters in solution, covering subnano- and nano-meter ranges.

Guest Edited by María Pilar de Lara-Castells, Cristina Puzzarini, Stefan Vajda, M. Arturo López-Quintela and Vlasta Bonacic-Koutecky, this collection reviews the latest advances in the field of metal and metal-oxide clusters, down to the subnanometer scale.

Read the full issue online
It includes:

Editorial
Stability and properties of new-generation metal and metal-oxide clusters down to subnanometer scale
María Pilar de Lara-Castells, Cristina Puzzarini, Vlasta Bonačić-Koutecký, M. Arturo López-Quintela and Stefan Vajda
Phys. Chem. Chem. Phys., 2023, 25, 15081-15084. DOI: 10.1039/D3CP90063K

Perspective
Gas-phase synthesis of nanoparticles: current application challenges and instrumentation development responses
Panagiotis Grammatikopoulos, Theodoros Bouloumis and Stephan Steinhauer
Phys. Chem. Chem. Phys., 2023, 25, 897-912. DOI: 10.1039/D2CP04068A

Review Article
Exploring the materials space in the smallest particle size range: from heterogeneous catalysis to electrocatalysis and photocatalysis
Juraj Jašík, Alessandro Fortunelli and Štefan Vajda
Phys. Chem. Chem. Phys., 2022, 24, 12083-12115. DOI: 10.1039/D1CP05677H

Communication
Connection of Ru nanoparticles with rich defects enables the enhanced electrochemical reduction of nitrogen
Xingrui Tang, Xiuquan Tian, Li Zhou, Fan Yang, Rong He, Xu Zhao and Wenkun Zhu
Phys. Chem. Chem. Phys., 2022, 24, 11491-11495. DOI: 10.1039/D2CP00340F

Paper
First principles insights into the relative stability, electronic and catalytic properties of core–shell, Janus and mixed structural patterns for bimetallic Pd–X nano-alloys (X = Co, Ni, Cu, Rh, Ag, Ir, Pt, Au)
Soumendu Datta, Aishwaryo Ghosh and Tanusri Saha-Dasgupta
Phys. Chem. Chem. Phys., 2023, 25, 4667-4679. DOI: 10.1039/D2CP04342D

Paper
Catalytic activity of 1D chains of gold oxide on a stepped gold surface from density functional theory
Shikun Li, Okikiola Olaniyan, Lenard L. Carroll, Marcus Bäumer and Lyudmila V. Moskaleva
Phys. Chem. Chem. Phys., 2022, 24, 28853-28863. DOI: 10.1039/D2CP03524C

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

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Festschrift Wolfgang E. Ernst: Electronic & Nuclear Dynamics in Molecules, Clusters, and on Surfaces themed collection is now online and free to access until the beginning of September 2023.

This Festschrift themed collection is dedicated to the recent studies of electronic and nuclear features of molecules and new materials, their structure and dynamics, interplay and coupling mechanisms in honour of Professor Wolfgang Ernst’s 70^th birthday. The understandings of structural and dynamic properties of molecular systems, paired with new experimental possibilities in the time domain and femtosecond chemistry, help in the development of technologies in fields such as renewable energies and energy conversion, data processing and storage, or chemical sensing and catalysis.

Guest Edited by Martina Havenith, Martin Sterrer, Andreas W. Hauser and Markus Koch, this collection reviews the very recent achievements in electronic and nuclear dynamics in molecules, ions and on surfaces.

Read the full issue online

It includes:

Editorial
Festschrift for Wolfgang E. Ernst – electronic and nuclear dynamics and their interplay in molecules, clusters and on surfaces
Andreas W. Hauser, Martina Havenith, Markus Koch and Martin Sterrer
Phys. Chem. Chem. Phys., 2023, 25, 11880-11882. DOI: 10.1039/D3CP90052E

Review Article
Perspectives on weak interactions in complex materials at different length scales
J. Fiedler, K. Berland, J. W. Borchert, R. W. Corkery, A. Eisfeld, D. Gelbwaser-Klimovsky, M. M. Greve, B. Holst, K. Jacobs, M. Krüger, D. F. Parsons, C. Persson, M. Presselt, T. Reisinger, S. Scheel, F. Stienkemeier, M. Tømterud, M. Walter, R. T. Weitz and J. Zalieckas
Phys. Chem. Chem. Phys., 2023, 25, 2671-2705. DOI: 10.1039/D2CP03349F

Paper
A neural network potential energy surface and quantum dynamics studies for the Ca⁺(2S) + H₂ → CaH⁺ + H reaction
Zijiang Yang, Hanghang Chen, Ye Mao and Maodu Chen
Phys. Chem. Chem. Phys., 2022, 24, 19209-19217. DOI: 10.1039/D2CP02711A

Paper
Ultrafast proton transfer of the aqueous phenol radical cation
Muhammad Shafiq Bin Mohd Yusof, Hongwei Song, Tushar Debnath, Bethany Lowe, Minghui Yang and Zhi-Heng Loh
Phys. Chem. Chem. Phys., 2022, 24, 12236-12248. DOI: 10.1039/D2CP00505K

Paper
Relaxation dynamics in excited helium nanodroplets probed with high resolution, time-resolved photoelectron spectroscopy
A. C. LaForge, J. D. Asmussen, B. Bastian, M. Bonanomi, C. Callegari, S. De, M. Di Fraia, L. Gorman, S. Hartweg, S. R. Krishnan, M. F. Kling, D. Mishra, S. Mandal, A. Ngai, N. Pal, O. Plekan, K. C. Prince, P. Rosenberger, E. Aguirre Serrata, F. Stienkemeier, N. Berrah and M. Mudrich
Phys. Chem. Chem. Phys., 2022, 24, 28844-28852. DOI: 10.1039/D2CP03335F

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

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Recent Advances in Modelling Core-Electron Spectroscopy is now online and free to access until the end of July 2023.

Core electron spectra have been extremely useful probes of the local atomic and electronic structure and dynamics of materials, due to their local, element-specific nature. These phenomena include X-ray photoemission (XPS), X-ray absorption (XAS), X-ray emission (XES), electron energy loss spectroscopy (EELS), Auger electron spectroscopy (AES), and resonant inelastic X-ray scattering (RIXS). The theoretical treatment of these processes requires diverse modelling techniques for excited states, dynamic response, and thermodynamic behavior which are material-specific and capture the effects of many-electron interactions and inelastic processes. In recent years, there has been a rapid development of these approaches which have become highly quantitative, driven in part by complementary advances in computation and experimental precision.

Guest edited by John J. Rehr, David Prendergast and Johannes Lischner, this collection showcases research in all aspects of the theory and computational techniques relevant to core-electron spectroscopy.

Read the full issue online
It includes:

Editorial
Recent advances in modelling core-electron spectroscopy
John J. Rehr, David Prendergast and Johannes Lischner
Phys. Chem. Chem. Phys., 2023, 25, 7572-7573. DOI: 10.1039/D3CP90051G

Paper
Disentangling the resonant Auger spectra of ozone: overlapping core-hole states and core-excited state dynamics
Bruno Nunes Cabral Tenorio, Klaus B. Møller, Piero Decleva and Sonia Coriani
Phys. Chem. Chem. Phys., 2022, 24, 28150-28163. DOI: 10.1039/D2CP03709B

Paper
Revisiting the K-edge X-ray absorption fine structure of Si, Ge–Si alloys, and the isoelectronic series: CuBr, ZnSe, GaAs, and Ge
E. L. Shirley and J. C. Woicik
Phys. Chem. Chem. Phys., 2022, 24, 20742-20759. DOI: 10.1039/D2CP00912A

Paper
Beyond structural insight: a deep neural network for the prediction of Pt L2/3-edge X-ray absorption spectra
Luke Watson, Conor D. Rankine and Thomas J. Penfold
Phys. Chem. Chem. Phys., 2022, 24, 9156-9167. DOI: 10.1039/D2CP00567K

Paper
Simple renormalization schemes for multiple scattering series expansions
Aika Takatsu, Sylvain Tricot, Philippe Schieffer, Kevin Dunseath, Mariko Terao-Dunseath, Keisuke Hatada and Didier Se´billeau
Phys. Chem. Chem. Phys., 2022, 24, 5658-5668. DOI: 10.1039/D1CP05530E

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