Archive for the ‘Themed Issue’ Category

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

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.

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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

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We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Insightful Machine Learning for Physical Chemistry is now online and free to access until mid-December 2023.

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Insightful Machine Learning for Physical Chemistry is now online and free to access until mid-December 2023.

Machine learning has become an increasingly powerful tool for providing insights into applications such as the design of materials based on soft and hard matter and for improving the accuracy of ground- and excited-state simulations.

Guest Edited by Isaac Tamblyn, Pavlo O. Dral, Olexandr Isayev and Aurora Clark, this collection reviews contributions from various fields with a focus on design principles for new materials, learning many-body correlations, multi-scale physical chemistry, and uncovering phenomena for excited matter.

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It includes:

Editorial
Themed collection on Insightful Machine Learning for Physical Chemistry
Aurora E. Clark, Pavlo O. Dral, Isaac Tamblyn and Olexandr Isayev
Phys. Chem. Chem. Phys., 2023, 25, 22563-22564. DOI: 10.1039/D3CP90129G

Perspective
Machine learning in computational chemistry: interplay between (non)linearity, basis sets, and dimensionality
Sergei Manzhos, Shunsaku Tsuda and Manabu Ihara
Phys. Chem. Chem. Phys., 2023, 25, 1546-1555. DOI: 10.1039/D2CP04155C

Paper
Transfer learning for chemically accurate interatomic neural network potentials
Viktor Zaverkin, David Holzmüller, Luca Bonfirraro and Johannes Kästner
Phys. Chem. Chem. Phys., 2023, 25, 5383-5396. DOI: 10.1039/D2CP05793J

Paper
The principal component analysis of the ring deformation in the nonadiabatic surface hopping dynamics
Yifei Zhu, Jiawei Peng, Xu Kang, Chao Xu and Zhenggang Lan
Phys. Chem. Chem. Phys., 2022, 24, 24362-24382. DOI: 10.1039/D2CP03323B

Paper
Solvent selection for polymers enabled by generalized chemical fingerprinting and machine learning
Joseph Kern, Shruti Venkatram, Manali Banerjee, Blair Brettmann and Rampi Ramprasad
Phys. Chem. Chem. Phys., 2022, 24, 26547-26555. DOI: 10.1039/D2CP03735A

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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

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

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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

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.

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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

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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

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 70th 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

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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

 

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

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We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Ions, electrons, coincidences and dynamics: Festschrift for John H.D. Eland is now online and free to access until the end of June 2023

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed issue Ions, electrons, coincidences and dynamics: Festschrift for John H.D. Eland is now online and free to access until the end of June 2023.

John H.D.Eland has been a key player in many developments of ionisation of atoms, molecules and clusters. He is particularly recognised as a pioneer of double photoionisation and ionisation-induced phenomena and dynamics. John has remained at the forefront of this growing field over the past two decades, and this Festschrift issue celebrates his 80th birthday to honour his contribution and achievements to the field.

Guest Edited by Professors Raimund Feifel, Majdi Hochlaf and Stephen Price this collection reviews the very recent achievements and progress in our understanding of physics and chemistry associated by ionisation.

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It includes:

Editorial
Ions, electrons, coincidences and dynamics
Raimund Feifel, Majdi Hochlaf, Stephen Price
Phys. Chem. Chem. Phys.,
2023, 25, 5911-5912. DOI: 10.1039/D2CP90239G

Perspective
Probing combustion and catalysis intermediates by synchrotron vacuum ultraviolet photoionization molecular-beam mass spectrometry: recent progress and future opportunities
Zhongyue Zhou, Jiuzhong Yang, Wenhao Yuan, Zhandong Wang, Yang Pan and Fei Qi
Phys. Chem. Chem. Phys., 2022, 24, 21567-21577. DOI: 10.1039/D2CP02899A

Review
Photoelectron-photoion(s) coincidence studies of molecules of biological interest
P. Bolognesi and L. Avaldi
Phys. Chem. Chem. Phys., 2022, 24, 22356-22370. DOI: 10.1039/D2CP03079A 

Paper
Site-dependent nuclear dynamics in core-excited butadiene
Shabnam Oghbaiee, Mathieu Gisselbrecht, Noelle Walsh, Bart Oostenrijk, Joakim Laksman, Erik P. Månsson, Anna Sankari, John H. D. Eland and Stacey L. Sorensen
Phys. Chem. Chem. Phys., 2022, 24, 28825-28830. DOI: 10.1039/D2CP03411E

Paper
The kinetic energy of PAH dication and trication dissociation determined by recoil-frame covariance map imaging
Jason W. L. Lee, Denis S. Tikhonov, Felix Allum, Rebecca Boll, Pragya Chopra, Benjamin Erk, Sebastian Gruet, Lanhai He, David Heathcote, Mehdi M. Kazemi, Jan Lahl, Alexander K. Lemmens, Donatella Loru, Sylvain Maclot, Robert Mason, Erland Müller, Terry Mullins, Christopher Passow, Jasper Peschel, Daniel Ramm, Amanda L. Steber, Sadia Bari, Mark Brouard, Michael Burt, Jochen Küpper, Per Eng-Johnsson, Anouk M. Rijs, Daniel Rolles, Claire Vallance, Bastian Manschwetus and Melanie Schnell
Phys. Chem. Chem. Phys., 2022, 24, 23096-23105. DOI: 10.1039/D2CP02252D

Paper
Fragmentation of interstellar methanol by collisions with He˙+: an experimental and computational study
Vincent Richardson, Emília Valença Ferreira de Aragão, Xiao He, Fernando Pirani, Luca Mancini, Noelia Faginas-Lago, Marzio Rosi, Luca Matteo Martini and Daniela Ascenzi
Phys. Chem. Chem. Phys., 2022, 24, 22437-22452. DOI: 10.1039/D2CP02458F

Paper
Asymptotic behavior of the electron-atom Compton profile due to the intramolecular H-atom motion in H2
Yuuki Onitsuka, Yuichi Tachibana and Masahiko Takahashi
Phys. Chem. Chem. Phys., 2022, 24, 19716-19721. DOI: 10.1039/D2CP02461F

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New perspectives on molecular simulation of chemistry and physics in external electric fields PCCP themed collection now online and free to access

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection New Perspectives on Molecular Simulation of Chemistry and Physics in External Electric Fields is now online and free to access until mid-May 2023.

The timely topic of external electric fields in molecular simulation, with a focus on the emergent theme of handling chemical reactions is expected to stimulate discussion and offer insights into external field manipulation of chemical reactions, including experimental studies into microscopic fundamentals.

Guest Edited by Niall English, Maria Gracheva, Peter Kusalik and Sason Shaik, this collection aims to bring together the progress made in this fast-moving field over the past 10 years, to provide an invaluable resource to anyone working in this area.

Read the full issue online
It includes:

Editorial
New perspectives on molecular simulation of chemistry and physics in external electric fields
Peter G. Kusalik, Maria E. Gracheva, Sason Shaik and Niall J. English
Phys. Chem. Chem. Phys., 2022, 24, 28660-28661. DOI: 10.1039/D2CP90209E

Perspective
Electromagnetic bioeffects: a multiscale molecular simulation perspective
Benjamin B. Noble, Nevena Todorova and Irene Yarovsky
Phys. Chem. Chem. Phys., 2022, 24, 6327-6348. DOI: 10.1039/D1CP05510K

Paper
Electrostatic effects in N-heterocyclic carbene catalysis: revealing the nature of catalysed decarboxylation
Zhipeng Pei, Qinyu Qiao,b Cunxi Gong,b Donghui Wei and Michelle L. Coote
Phys. Chem. Chem. Phys., 2021, 23, 24627-24633. DOI: 10.1039/D1CP04444C

Paper
Can the local electric field be a descriptor of catalytic activity? A case study on chorismate mutase
Shakir Ali Siddiqui and Kshatresh Dutta Dubey
Phys. Chem. Chem. Phys., 2022, 24,1974-1981. DOI: 10.1039/D1CP03978D

Paper
Electric fields and potentials in condensed phases
Shawn M. Kathmann
Phys. Chem. Chem. Phys., 2021, 23, 23836-23849. DOI: 10.1039/D1CP03571A

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New Trends and Challenges in Surface Phenomena, Carbon Nanostructures and Helium Droplets – Festschrift for Giorgio Benedek is now online and free to access until March 2023

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection New Trends and Challenges in Surface Phenomena, Carbon Nanostructures and Helium Droplets – Festschrift for Giorgio Benedek is now online and free to access until March 2023.

Professor Benedek is a very well-known surface physicist, Emeritus Professor at the University of Milano-Bicocca and is still actively publishing today. He has contributed and is still contributing significantly to the study of surface phenomena, in particular to elementary surface vibrational excitations, atom-surface scattering, clusters grown on metal surfaces, chemical reactions at surfaces, electron-phonon interaction in topological insulators and semimetals, non-adiabatic effects, carbon nanostructures, graphene, helium droplets and quantum liquids, superfluidity, collective electronic excitations, covering experimental and theoretical aspects of all of these research lines. Giorgio has impressively remained at the forefront of many of these fields, and we are delighted to recognise his contributions with this Festschrift issue intended to cover the all low-dimensional systems and surface phenomena.

Guest Edited by Professor Marco Bernasconi, Professor Ricardo Díez-Muiño, Professor Pedro M. Echenique, Professor Joseph R. Manson, Professor Salvador Miret-Artés and Professor J. Peter Toennies, this collection reviews the very recent achievements in understanding of all low-dimensional systems and surface phenomena.

Read the full issue online
It includes:

Editorial
New trends and challenges in surface phenomena, carbon nanostructures and helium droplets – Festschrift for Giorgio Benedek
Marco Bernasconi, Ricardo Díez Muiño, Pedro Miguel Echenique, Joseph R. Manson, Salvador Miret-Artés and J. Peter Toennies
Phys. Chem. Chem. Phys., 2022, 24, 28103-28104. DOI: 10.1039/D2CP90196J

Profile
Giorgio Benedek: an extraordinary scientist and cultured gentleman
Marco Bernasconi, Ricardo Díez Muiño, Pedro Miguel Echenique, Joseph R. Manson, Salvador Miret-Artés and J. Peter Toennies
Phys. Chem. Chem. Phys., 2022, 24, 28105-28108. DOI: 10.1039/D2CP90197H

Perspective
Atom–surface scattering in the classical multiphonon regime
J. R. Manson and S. Miret-Artés
Phys. Chem. Chem. Phys., 2022, 24, 16942-16972. DOI: 10.1039/D2CP01144A

Communication
Variation of bending rigidity with material density: bilayer silica with nanoscale holes
Martin Tømterud, Sabrina D. Eder, Christin Büchner, Markus Heyde, Hans-Joachim Freund, Joseph R. Manson and Bodil Holst
Phys. Chem. Chem. Phys., 2022, 24, 17941-17945. DOI: 10.1039/D2CP01960D

 Paper
Measuring surface phonons using molecular spin-echo
Helen Chadwick and Gil Alexandrowicz
Phys. Chem. Chem. Phys., 2022, 24, 14198-14208. DOI: 10.1039/D2CP01372J

Paper
Water on porous, nitrogen-containing layered carbon materials: the performance of computational model chemistries
Christopher Penschke, Robert Edler von Zander, Alkit Beqiraj, Anna Zehle, Nicolas Jahn, Rainer Neumann and Peter Saalfrank
Phys. Chem. Chem. Phys., 2022, 24, 14709-14726. DOI: 10.1039/D2CP00657J

Paper
Enhanced elastic scattering of He2 and He3 from solids by multiple-edge diffraction
Lee Yeong Kim, Sanghwan Park, Chang Young Lee, Wieland Schöllkopf and Bum Suk Zhao
Phys. Chem. Chem. Phys., 2022, 24, 21593-21600. DOI: 10.1039/D2CP02641D

Paper
Probing the presence and absence of metal-fullerene electron transfer reactions in helium nanodroplets by deflection measurements
John W. Niman, Benjamin S. Kamerin, Thomas H. Villers, Thomas M. Linker, Aiichiro Nakano and  Vitaly V. Kresin
Phys. Chem. Chem. Phys., 2022, 24, 10378-10383. DOI: 10.1039/D2CP00751G

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Insights into 2D Materials PCCP themed collection now online and free to access

We are delighted to announce that the Physical Chemistry Chemical Physics (PCCP) themed collection Insights into 2D Materials is now online and free to access until the end of February 2023.

The scope of this collection covers topics including, but not limited to, physical and chemical properties of 2D materials, synthesis techniques, structural characterization, 2D and mixed-dimensional heterostructures, functionalization of 2D materials, flexible 2D devices, new novel 2D materials, and applications of 2D materials in biological systems, chemical sensing, and energy technologies.

Guest Edited by Professor Hui Zhao and Professor Sunmin Ryu, this collection aims to provide new insights into 2D materials from theoretical, computational, and experimental communities.

Read the full collection online
It includes:

Editorial
Insights into 2D materials
Hui Zhao and Sunmin Ryu
Phys. Chem. Chem. Phys., 2022, 24, 16940-16941. DOI: 10.1039/D2CP90105F

Perspective
Recent trends in covalent functionalization of 2D materials
Jae Hwan Jeong, Sojung Kang, Namwon Kim, Rakesh Joshi and Gwan-Hyoung Lee
Phys. Chem. Chem. Phys., 2022, 24, 10684-10711. DOI: 10.1039/D1CP04831G

Perspective
Studying 2D materials with advanced Raman spectroscopy: CARS, SRS and TERS
Leandro M. Malard, Lucas Lafeta, Renan S. Cunha, Rafael Nadas, Andreij Gadelha, Luiz Gustavo Cançado and Ado Jorio
Phys. Chem. Chem. Phys., 2021, 23, 23428-23444. DOI: 10.1039/D1CP03240B

Paper
Single sheets of graphene for fabrication of fibers with enhanced mechanical properties
Muhammad G. Salim, Luke A. Thimons, Min A. Kim, Brennan Carr, Michelle Montgomery, Nathan Tolman,a Tevis D. B. Jacobs and Haitao Liu
Phys. Chem. Chem. Phys., 2021, 23, 23124-23129. DOI: 10.1039/D1CP03238K

Paper
Charge-transfer dynamics in van der Waals heterojunctions formed by thiophene-based semiconductor polymers and exfoliated franckeite investigated from resonantly core-excited electron
Yunier Garcia-Basabe, David Steinberg, Lara M. Daminelli, Cesar D. Mendoza, E. A. Thoroh de Souza, Flavio C. Vicentin and Dunieskys G. Larrudé
Phys. Chem. Chem. Phys., 2021, 23, 16795-16805. DOI: 10.1039/D1CP01694F

Paper
Exploring the emerging of electronic and magnetic properties with adatom adsorption on a novel semiconductor monolayer: N2P6
Xinle Lu, Liaoxin Sun, Bing Fu, Shoutian Sun and Xiang Ye
Phys. Chem. Chem. Phys., 2021, 23, 22045-22056. DOI: 10.1039/D1CP03211A

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

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