PCCP Blog

PCCP Cover Gallery 2023

18 May 2023

Ab initio study revealing remarkable oscillatory effects and negative differential resistance in the molecular device of silicon carbide chains

Yi Mu, Jie Yu, Rui Hu, Cui-Hong Wang, Cai Cheng and Bang-Pin Hou

Phys. Chem. Chem. Phys., 2023, 25, 13265 DOI:10.1039/D2CP05677A

Efficient sampling of molecular orientations for Cu(II)-based DEER on protein labels

Zikri Hasanbasri, Nicholas A. Moriglioni and Sunil Saxena

Phys. Chem. Chem. Phys., 2023, 25, 13275 DOI:10.1039/D3CP00404J

Electronegativity principle for hydrogen evolution activity using first-principles calculations

Yi An, Min Ouyang, Shaoyu Kong, Guangjin Wang and Xiaobo Chen

Phys. Chem. Chem. Phys., 2023, 25, 13289 DOI:10.1039/D2CP06067A

Issue 18

In situ synthesis of Cu(II) dicarboxylate metal organic frameworks (MOFs) and their application as battery materials

Matthew Teusner, Jitendra Mata and Neeraj Sharma

Phys. Chem. Chem. Phys., 2023, 25, 12684 DOI:10.1039/D3CP00029J

How do density functionals affect the Hirshfeld atom refinement?

Bruno Landeros-Rivera, David Ramírez-Palma, Fernando Cortés-Guzmán, Paulina M. Dominiak and Julia Contreras-García

Phys. Chem. Chem. Phys., 2023, 25, 12702 DOI:10.1039/D2CP04098K

How water desorbs from calcite

Tobias Dickbreder, Dirk Lautner, Antonia Köhler, Lea Klausfering, Ralf Bechstein and Angelika Kühnle

Phys. Chem. Chem. Phys., 2023, 25, 12694 DOI:10.1039/D3CP01159C

Issue 17

Infrared spectra of isoquinolinium (iso-C₉H₇NH⁺) and isoquinolinyl radicals (iso-C₉H₇NH and 1-, 3-, 4-, 5-, 6-, 7- and 8-iso-HC₉H₇N) isolated in solid para-hydrogen

Prasad Ramesh Joshi, Masashi Tsuge, Chih-Yu Tseng and Yuan-Pern Lee

Phys. Chem. Chem. Phys., 2023, 25, 11934 DOI:10.1039/D3CP00246B

Diamondoid ether clusters in helium nanodroplets

Jasna Alić, Roman Messner, Marija Alešković, Florian Küstner, Mirta Rubčić, Florian Lackner, Wolfgang E. Ernst and Marina Šekutor

Phys. Chem. Chem. Phys., 2023, 25, 11951 DOI:10.1039/D3CP00489A

Issue 16

First (e,e) coincidence measurements on solvated sodium benzoate in water using a magnetic bottle time-of-flight spectrometer

L. Huart, M. Fournier, R. Dupuy, R. Vacheresse, M. Mailhiot, D. Cubaynes, D. Céolin, M. A. Hervé du Penhoat, J. P. Renault, J.-M. Guigner, A. Kumar, B. Lutet-Toti, J. Bozek, I. Ismail, L. Journel, P. Lablanquie, F. Penent, C. Nicolas and J. Palaudoux

Phys. Chem. Chem. Phys., 2023, 25, 11085 DOI:10.1039/D2CP02982K

Multifaceted folding–unfolding landscape of the TrpZip2 β-hairpin and the role of external sub-piconewton mechanical tensions

Nayana Edavan Chathoth, Aparna G Nair and Padmesh Anjukandi

Phys. Chem. Chem. Phys., 2023, 25, 11093 DOI:10.1039/D2CP05770K

Issue 15

The role of solvents and concentrations in the properties of oxime bearing A₂B corroles

Ana Clara B. Rodrigues, Susana M. M. Lopes, Carla Cunha, João Braz, Teresa M. V. D. Pinho e Melo, J. Sérgio Seixas de Melo and Marta Pineiro

Phys. Chem. Chem. Phys., 2023, 25, 10263 DOI:10.1039/D2CP05941J

Effects of aggregation on the structures and excited-state absorption for zinc phthalocyanine

Hongjuan Zhu, Danyang Zhang, Eryin Feng and Xiaowei Sheng

Phys. Chem. Chem. Phys., 2023, 25, 10278 DOI:10.1039/D2CP04372F

Issue 14

The structure of protic ionic liquids based on sulfuric acid, doped with excess of sulfuric acid or with water

Anne McGrogan, Emily L. Byrne, Robert Guiney, Thomas F. Headen, Tristan G. A. Youngs, Anna Chrobok, John D. Holbrey and Małgorzata Swadźba-Kwaśny

Phys. Chem. Chem. Phys., 2023, 25, 9785 DOI:10.1039/D2CP04292D

ESIPT in the pyrrol pyridine molecule: mechanism, timescale and yield revealed using dynamics simulations

Anthony Ferté, Axel Houssin, Nina Albouy, Isabella C. D. Merritt and Morgane Vacher

Phys. Chem. Chem. Phys., 2023, 25, 9761 DOI:10.1039/D3CP00026E

Issue 13

The contribution of inner electron excitation to the electronic stopping power of palladium for protons

Wen-Qi Jin, Fei Mao, Shi-Ming Li, Wen-Qi Zuo, Rui-Da Chen, Ge-Ge Xiong, Hong Mao, Feng Wang and Feng-Shou Zhang

Phys. Chem. Chem. Phys., 2023, 25, 9043 DOI:10.1039/D2CP05510D

Micro-Raman spectroscopic analysis of liquid–liquid phase separation

Suin Choi, So Yeon Chun, Kyungwon Kwak and Minhaeng Cho

Phys. Chem. Chem. Phys., 2023, 25, 9051 DOI:10.1039/D2CP05115J

Issue 12

A multiple-step screening protocol to identify norepinephrine and dopamine reuptake inhibitors for depression

Panpan Wang, Fengmei Yan, Jianghong Dong, Shengqiang Wang, Yu Shi, Mengdan Zhu, Yuting Zuo, Hui Ma, Ruirui Xue, Dingjie Zhai and Xiaoyu Song

Phys. Chem. Chem. Phys., 2023, 25, 8341 DOI:10.1039/D2CP05676C

Prediction of the structures and heats of formation of MO₂, MO₃, and M₂O₅ for M = V, Nb, Ta, Pa

Eddy Lontchi, Marcos M. Mason, Monica Vasiliu and David A. Dixon

Phys. Chem. Chem. Phys., 2023, 25, 8355 DOI:10.1039/D3CP00380A

An interplay between a hydrogen atmosphere and dislocation characteristics in BCC Fe from time-averaged molecular dynamics

C. Nowak and X. W. Zhou

Phys. Chem. Chem. Phys., 2023, 25, 8369 DOI:10.1039/D2CP05024B

Construction and application of carbon aerogels in microwave absorption

Yifan Guo, Junhua Su, Tongxin Bian, Jing Yan, Longkun Que, Hunan Jiang, Jinlong Xie, Ying Li, Yong Wang and Zuowan Zhou

Phys. Chem. Chem. Phys., 2023, 25, 8244 DOI:10.1039/D2CP05715H

Issue 11

Charge fluctuation drives anion rotation to enhance the conductivity of Na₁₁M₂PS₁₂ (M = Si, Ge, Sn) superionic conductors

Liangyu Hu, Jitai Yang, Yu Zhai, Jing Yang and Hui Li

Phys. Chem. Chem. Phys., 2023, 25, 7634 DOI:10.1039/D3CP00364G

Role of phosphatidylserine in amyloid-beta oligomerization at asymmetric phospholipid bilayers

Jack Robinson, Nirod Kumar Sarangi and Tia E. Keyes

Phys. Chem. Chem. Phys., 2023, 25, 7648 DOI:10.1039/D2CP03344E

A theoretical study of M–M′ polar-covalent bonding in heterobimetallic multinuclear organometallic complexes of monovalent group 11 metal centres

Hassan Rabaâ, Dage Sundholm and Mohammad A. Omary

Phys. Chem. Chem. Phys., 2023, 25, 7642 DOI:10.1039/D2CP04774H

Issue 10

Synthesis of Pt₃Zn₁ and Pt₁Zn₁ intermetallic nanocatalysts for dehydrogenation of ethane

Zhuoran Gan, Zheng Lu, Muntaseer Bunian, Larissa B. Lagria, Christopher L. Marshall, R. Michael Banish, Sungsik Lee and Yu Lei

Phys. Chem. Chem. Phys., 2023, 25, 7144 DOI:10.1039/D2CP04173A

Issue 9

Unraveling the initial steps of the ignition chemistry of the hypergolic ionic liquid 1-ethyl-3-methylimidazolium cyanoborohydride ([EMIM][CBH]) with nitric acid (HNO₃) exploiting chirped pulse triggered droplet merging

Souvick Biswas, Ivan Antonov, Kazuumi Fujioka, Grace L. Rizzo, Steven D. Chambreau, Stefan Schneider, Rui Sun and Ralf I. Kaiser

Phys. Chem. Chem. Phys., 2023, 25, 6602 DOI:10.1039/D2CP05943F

Issue 8

Entropic contributions to the stability of electrochemically adsorbed anion layers on Au(111): a microcalorimetric study

Marco Schönig and Rolf Schuster

Phys. Chem. Chem. Phys., 2023, 25, 5948 DOI:10.1039/D2CP04680F

Chirped pulse Fourier-transform microwave spectroscopy of alcohol and water tetramers

S. E. Dutton, E. M. Mastin and G. A. Blake

Phys. Chem. Chem. Phys., 2023, 25, 5960 DOI:10.1039/D2CP05022F

Effect of total charge on the electronic structure of thiolate-protected X@Ag₁₂ superatoms (X = Ag, Au)

Katsunosuke Nakamura, Shun Ito, Kiichirou Koyasu and Tatsuya Tsukuda

Phys. Chem. Chem. Phys., 2023, 25, 5955 DOI:10.1039/D2CP05079J

Issue 7

¹H chemical shift anisotropy: a high sensitivity solid-state NMR dynamics probe for surface studies?

Scott A. Southern, Da-Jiang Liu, Puranjan Chatterjee, Yuting Li and Frédéric A. Perras

Phys. Chem. Chem. Phys., 2023, 25, 5348 DOI:10.1039/D2CP04406D

Non-ergodic fragmentation upon collision-induced activation of cysteine–water cluster cations

Lukas Tiefenthaler, Paul Scheier, Ewa Erdmann, Néstor F. Aguirre, Sergio Díaz-Tendero, Thomas F. M. Luxford and Jaroslav Kočišek

Phys. Chem. Chem. Phys., 2023, 25, 5361 DOI:10.1039/D2CP04172C

Bio-SAXS of single-stranded DNA-binding proteins: radiation protection by the compatible solute ectoine

Dorothea C. Hallier, Glen J. Smales, Harald Seitz and Marc Benjamin Hahn

Phys. Chem. Chem. Phys., 2023, 25, 5372 DOI:10.1039/D2CP05053F

Transition metal oxide complexes as molecular catalysts for selective methane to methanol transformation: any prospects or time to retire?

Emily E. Claveau, Safaa Sader, Benjamin A. Jackson, Shahriar N. Khan and Evangelos Miliordos

Phys. Chem. Chem. Phys., 2023, 25, 5313 DOI:10.1039/D2CP05480A

Issue 6

Photo-ionization initiated differential ultrafast charge migration: impacts of molecular symmetries and tautomeric forms

Kalyani Chordiya, Victor Despré, Balázs Nagyillés, Felix Zeller, Zsolt Diveki, Alexander I. Kuleff and Mousumi Upadhyay Kahaly

Phys. Chem. Chem. Phys., 2023, 25, 4472 DOI:10.1039/D2CP02681C

Hydration-induced protomer switching in p-aminobenzoic acid studied by cold double ion trap infrared spectroscopy

Kyota Akasaka, Keisuke Hirata, Fuad Haddad, Otto Dopfer, Shun-ichi Ishiuchi and Masaaki Fujii

Phys. Chem. Chem. Phys., 2023, 25, 4481 DOI:10.1039/D2CP04497H

Detailed insights into the formation pathway of CdS and ZnS in solution: a multi-modal in situ characterisation approach

J. Ströh, T. Hess, L. Ohrt, H. Fritzsch, M. Etter, A.-C. Dippel, L. D. Nyamen and H. Terraschke

Phys. Chem. Chem. Phys., 2023, 25, 4489 DOI:10.1039/D2CP02707K

Issue 5

Mechanisms for enhancing interfacial phonon thermal transport by large-size nanostructures

Ershuai Yin, Qiang Li and Wenlei Lian

Phys. Chem. Chem. Phys., 2023, 25, 3629 DOI:10.1039/D2CP02887E

Recent advances in quantum theory on ro-vibrationally inelastic scattering

Dongzheng Yang, Hua Guo and Daiqian Xie

Phys. Chem. Chem. Phys., 2023, 25, 3577 DOI:10.1039/D2CP05069B

The anticancer peptide LL-III alters the physico-chemical properties of a model tumor membrane promoting lipid bilayer permeabilization

Marco Campanile, Rosario Oliva, Gerardino D’Errico, Pompea Del Vecchio and Luigi Petraccone

Phys. Chem. Chem. Phys., 2023, 25, 3639 DOI:10.1039/D2CP03528F

Issue 4

The influence of anisotropy on the microstructure and magnetic properties of dipolar nanoplatelet suspensions

Margaret Rosenberg and Sofia Kantorovich

Phys. Chem. Chem. Phys., 2023, 25, 2781 DOI:10.1039/D2CP03360G

Effects of oxygen pressure on the morphology and surface energetics of β-PbO₂: insight from DFT calculations

Aroon Ananchuensook, Chatchawal Wongchoosuk, Jiraroj T-Thienprasert, Adisak Boonchun, Sirichok Jungthawan and Pakpoom Reunchan

Phys. Chem. Chem. Phys., 2023, 25, 2793 DOI:10.1039/D2CP04632F

Sputtering onto liquids: how does the liquid viscosity affect the formation of nanoparticles and metal films?

Anastasiya Sergievskaya, Rémi Absil, Adrien Chauvin, Kirill V. Yusenko, Jozef Veselý, Thomas Godfroid and Stephanos Konstantinidis

Phys. Chem. Chem. Phys., 2023, 25, 2803 DOI:10.1039/D2CP03038A

Issue 3

Structural, electronic phase transitions and thermal spin transport properties in 2D NbSe₂ and NbS₂: a first-principles study

Yuqi Liu, Yulin Feng, Lei Hu, Xuming Wu, Shuang Qiao and Guoying Gao

Phys. Chem. Chem. Phys., 2023, 25, 1632 DOI:10.1039/D2CP03417D

Self-assembled systems for artificial photosynthesis

Sebastiano Campagna, Francesco Nastasi, Giuseppina La Ganga, Scolastica Serroni, Antonio Santoro, Antonino Arrigo and Fausto Puntoriero

Phys. Chem. Chem. Phys., 2023, 25, 1504 DOI:10.1039/D2CP03655J

Extracting, quantifying, and comparing dynamical and biomechanical properties of living matter through single particle tracking

Shane Scott, Matthias Weiss, Christine Selhuber-Unkel, Younes F. Barooji, Adal Sabri, Janine T. Erler, Ralf Metzler and Lene B. Oddershede

Phys. Chem. Chem. Phys., 2023, 25, 1513 DOI:10.1039/D2CP01384C

A systematic study on immiscible binary systems undergoing thermal/photo reversible chemical reactions

Changhao Li, Jianfeng Li, Hongdong Zhang and Yuliang Yang

Phys. Chem. Chem. Phys., 2023, 25, 1642 DOI:10.1039/D2CP04526E

Issue 2

Mechanistical study on the formation of hydroxyacetone (CH₃COCH₂OH), methyl acetate (CH₃COOCH₃), and 3-hydroxypropanal (HCOCH₂CH₂OH) along with their enol tautomers (prop-1-ene-1,2-diol (CH₃C(OH)CHOH), prop-2-ene-1,2-diol (CH₂C(OH)CH₂OH), 1-methoxyethen-1-ol (CH₃OC(OH)CH₂) and prop-1-ene-1,3-diol (HOCH₂CHCHOH)) in interstellar ice analogs

Jia Wang, Joshua H. Marks, Andrew M. Turner, Anatoliy A. Nikolayev, Valeriy Azyazov, Alexander M. Mebel and Ralf I. Kaiser

Phys. Chem. Chem. Phys., 2023, 25, 936 DOI:10.1039/D2CP03543J

Selective adsorption of sulphur dioxide and hydrogen sulphide by metal–organic frameworks

S. Grubišić, R. Dahmani, I. Djordjević, M. Sentić and M. Hochlaf

Phys. Chem. Chem. Phys., 2023, 25, 954 DOI:10.1039/D2CP04295A

Spectroscopic mapping of the gold complex oligomers (dimer, trimer, tetramer, and pentamer) by excited-state coherent nuclear wavepacket motion in aqueous solutions

Munetaka Iwamura, Rina Urayama, Airi Fukui, Koichi Nozaki, Li Liu, Hikaru Kuramochi, Satoshi Takeuchi and Tahei Tahara

Phys. Chem. Chem. Phys., 2023, 25, 966 DOI:10.1039/D2CP04823J

Charge transport dynamics of a C₆H₄NH₂CuBr₂I/TiO₂ heterojunction in aqueous solution under reverse bias

Pujia Cheng, Wenjing Lv, Zhili Shi, Kaidong Zhan, Yaqi Liu, Quinn Qiao and Fan Wu

Phys. Chem. Chem. Phys., 2023, 25, 932 DOI:10.1039/D2CP04552D

Issue 1

Does liquid–liquid phase separation impact ice nucleation in mixed polyethylene glycol and ammonium sulfate droplets?

Yao Yao, Peter A. Alpert, Andreas Zuend and Bingbing Wang

Phys. Chem. Chem. Phys., 2023, 25, 80 DOI:10.1039/D2CP04407B

Recent progress in solid-state NMR of spin-½ low-γ nuclei applied to inorganic materials

Mark E. Smith

Phys. Chem. Chem. Phys., 2023, 25, 26 DOI:10.1039/D2CP03663K

Organic acid formation in the gas-phase ozonolysis of α,β-unsaturated ketones

Niklas Illmann, Iulia Patroescu-Klotz and Peter Wiesen

Phys. Chem. Chem. Phys., 2023, 25, 106 DOI:10.1039/D2CP03210D

Topological phase transition and skyrmions in a Janus MnSbBiSe₂Te₂ monolayer

Zebin Wu, Yufei Xue, Zhong Shen and Changsheng Song

Phys. Chem. Chem. Phys., 2023, 25, 96 DOI:10.1039/D2CP03860A

Comments Off on PCCP Cover Gallery 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

28 Apr 2023

By Daphne Houston.

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.

Comments Off on 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

The 2023 PCCP Emerging Investigator Lectureship is awarded to Prof. Li-Chiang Lin!

12 Apr 2023

By Bee Hockin.

The 2023 PCCP Emerging Investigator Lectureship is awarded to Prof. Li-Chiang Lin!

The Lectureship is awarded to recognise and support 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.

In 2022, nominations were open to all and were made by leading researchers from around the world. After careful deliberation, Prof. Li-Chiang Lin (National Taiwan University) was selected as the 2023 recipient by the PCCP Editorial Board. In addition, a number of the outstanding shortlisted nominees will be invited to contribute to an Emerging Investigators themed collection, which will be published in 2023.

Li-Chiang Lin was born in Taiwan. He received his Ph.D. degree in Chemical Engineering from the University of California-Berkeley and conducted postdoctoral research at Massachusetts Institute of Technology in Materials Science and Engineering. Before he moved back to Taiwan, he was formerly an Assistant Professor at Delft University of Technology, followed by an appointment as an Assistant Professor and the inaugural holder of the Umit S. Ozkan Professorship at the Ohio State University (OSU). He is currently an Associate Professor in the Department of Chemical Engineering at National Taiwan University (NTU, 2021 – present). He also holds an Adjunct Associate Professor position in the William G. Lowrie Department of Chemical and Biomolecular Engineering at OSU. To date, he has published more than 100 peer-reviewed research articles.

Prof. Lin has received several awards, such as the 2022 Outstanding Research Award for Young Professors from the LCY Education Foundation, 2022 Young Scholar Award from the Taiwan Membrane Society, 2021 Yushan Young Scholar Award, I&EC Research 2021 Class of Influential Researchers – The Americas, 2021 AIChE Futures, 2020 Lumley Research Award from OSU, and the 2019 Triennial Award for Excellence in Publications from the International Adsorption Society. He has also received the highest teaching honour from OSU, the 2021 Alumni Award for Distinguished Teaching.

“Our group at National Taiwan University applies and develops computational methods to study nanoporous materials including, but are not limited to, zeolites and metal-organic frameworks for their potential in energy-related applications such as gas separation, storage, and liquid purification. By employing state-of-the-art molecular simulations, density functional theory calculations, and machine learning techniques, we seek to identify promising candidates as well as to shed light on the structure-property relationship for rational design of materials with an improved performance. We also work on the development of new methods for accelerated simulations with a better accuracy.”

For more information about the Lin Group, please visit https://sites.google.com/view/lin-research-group

As part of the Lectureship Prof. Li-Chiang Lin will be awarded a travel bursary of £1000 to attend and present at a leading international event in 2023, where he will be presented his Lectureship award. Prof. Li-Chiang Lin has also been invited to contribute a Perspective article to PCCP.

Many congratulations to Prof. Li-Chiang Lin on behalf of the PCCP Editorial Board, Office and Ownership Societies.

Nominations for the 2024 PCCP Emerging Investigator Lectureship will open this month, keep up to date with latest journal news on the blog, Twitter, newsletter and e-TOC alerts.

Comments Off on The 2023 PCCP Emerging Investigator Lectureship is awarded to Prof. Li-Chiang Lin!

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

22 Mar 2023

By Daphne Houston.

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 80^th 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.

Read the full issue online
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

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

Comments Off on 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

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

09 Feb 2023

By Daphne Houston.

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

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

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

Welcome Anouk Rijs, our new Editorial Board Chair

18 Jan 2023

By Bee Hockin.

We are delighted to announce that Prof. Anouk Rijs (Vrije Universiteit Amsterdam, The Netherlands) has been appointed as the new Editorial Board Chair for PCCP. We would like to thank Prof. David Rueda (Imperial College London, UK), who is retiring as Chair, for his outstanding work within the journal.

Professor Anouk Rijs is the chair of Analytics of Biomolecular Interactions of the Division of BioAnalytical Chemistry at the Vrije Universiteit Amsterdam (The Netherlands). She is an expert on IR action spectroscopy combined with mass spectrometry for structural characterization of biomolecules such as peptides and carbohydrates. Her work focuses predominantly on the understanding of the complex mechanism of amyloid-forming polypeptides related to pathogenic neurodegenerative diseases and functional amyloids by advancing mass spectrometry and spectroscopic methods.

Anouk served as Deputy Chair of the PCCP Editorial Board from 2016 – 2022 and so brings a wealth of experience and ideas to her new position as Editorial Board Chair.

“I am excited and honoured to be chair of the editorial board at this special time, as we have this year the 25th volume of PCCP, and in 2024 we celebrate 25 years of PCCP. I am looking forward to the special activities we have planned for this, of course in the style of PCCP, to promote the exciting science that authors send to us! Keep an eye out also for the publication of our new article types such as the Tutorial Review!” – Anouk Rijs

Read some of Anouk’s latest Open Access publications in PCCP:

Polycyclic aromatic hydrocarbon growth in a benzene discharge explored by IR-UV action spectroscopy

Alexander K. Lemmens, Daniël B. Rap, Sandra Brünken, Wybren Jan Buma and Anouk M. Rijs

Far-IR and UV spectral signatures of controlled complexation and microhydration of the polycyclic aromatic hydrocarbon acenaphthene

Alexander K. Lemmens, Sébastien Gruet, Amanda L. Steber, Jens Antony, Stefan Grimme, Melanie Schnell and Anouk M. Rijs

Probing the formation of isolated cyclo-FF peptide clusters by far-infrared action spectroscopy

Sjors Bakels, Iuliia Stroganova and Anouk M. Rijs

In addition to welcoming our new Editorial Board Chair, we would also like to welcome the new Editorial Board Deputy Chair, Prof. Henry (Fritz) Schaefer.

Professor Henry F. Schaefer III is currently Graham Perdue Professor of Chemistry and Director of the Center for Computational Quantum Chemistry at the University of Georgia, USA. His research involves the use of state-of-the-art computational hardware and theoretical methods to solve important problems in molecular quantum mechanics.

Fritz is also a familiar face to the PCCP community, having served on the Editorial Board as an Associate Editor from 2015 – 2022.

Please join us in welcoming Anouk as she leads the journal, as well as in thanking David for his dedication to PCCP.

Comments Off on Welcome Anouk Rijs, our new Editorial Board Chair

Meet the winners of the LatinXChem 2022 poster prizes sponsored by PCCP

09 Jan 2023

By Bee Hockin.

On November 28^th, 2022, the #LatinXChem22 conference took place, the third event organized by @LatinXChem. In this virtual forum, the community of Latin American chemists located all around the world shared and discussed their research results and advances via Twitter.

950 posters were presented in Spanish, Portuguese, or English in eight different categories! In this blog, we are delighted to announce the winners in #LXChemPhys categories sponsored by PCCP and in #LXChemComp sponsored by PCCP and Digital Discovery.

Congratulations to all the poster prize winners and to everyone who took part! All the poster contributions were fantastic!

#LXChemComp

#LXChemComp gathered scientists working in many different areas of computational chemistry. This year, five different sub-categories were evaluated: Simulations (Dynamics, Montecarlo, quantum dynamics, etc), Methods (software developments), Computational chemistry, Excited states and Machine learning

Best poster prize: Planar tetracoordinate oxygen atoms

Gabriela Castillo-Toraya

@GabyrCT

Gabriela is a Ph.D. student in the Applied Physics Department at Centro de Investigacion y de Estudios Avanzados located in Merida, Yucatán, Mexico. She graduated with honours from the Universidad Autónoma de Yucatán with a Bachelor of Engineering Physics, and in 2020, she earned a Master of Science in physical chemistry from Cinvestav Mérida under the supervision of Prof. Gabriel Merino. Currently, she continues working with Prof. Merino and she is part of the Theoretical and Computational Chemistry group that he leads. Her main research interest is the prediction of new chemical entities, especially the prediction of molecules with planar tetracoordinate atoms.

Best poster prize: Estructura y dinámica dependientes del espín: cúmulos de oxígeno molecular

Laura Beatriz Castro Gómez

@beatrizcastrogm

Laura Beatriz was born in Mexico in 1998. She is currently studying a MSc at the Autonomous University of the State of Morelos (UAEM), Mexico, under the guidance of Ramón Hernández Lamoneda (CIQ-UAEM). She received her bachelor’s degree in Molecular Design and Nanochemisty (UAEM) in 2021. She attended high school at the School of Laboratory Technicians. During that time, she participated three times in the National Chemistry Olympiad in Mexico, obtaining one gold and two bronze medals. Since 2016 she has been participating as an instructor in the Chemistry Olympiads. Her main research interest is the theoretical study of molecular oxygen clusters. In particular, she focuses on calculating the intermolecular potential energy using a pairwise interaction, considering contributions from the three interaction potentials of the dimer.

Second-Best poster prize: Energy Transfer in Light-harvesting macromolecules

Valeria Bonilla González

@Val_BonillaGo

Valeria was born in Bogotá (Colombia) in 1998. She went to a Spanish international school in Bogotá (Centro Cultural y Educativo Español Reyes Católicos), where she discovered her passion for chemistry and earned a scholarship for her undergraduate studies in chemistry at Universidad Nacional de Colombia. During this time, she was introduced to the computational chemistry world by Dr. Johan F. Galindo, studying energy transfer processes in light-harvesting dendrimers. She also worked as a chemistry tutor for the university, and as a personal high school teacher, where she developed a particular fondness for teaching.

Honourable mention: Reactivity of a model of B3P3-Doped Nanographene with up to three CO₂ molecules

Maxime Ferrer

@MaximeFERRER7

Maxime has always been interested and motivated by understanding the world surrounding him. Science seems then the perfect field to explore. After obtaining a degree in general chemistry in Toulouse (France), he decided to explore the world of computational chemistry. During his master’s in Madrid, he developed a certain interest for non-covalent interactions. Those interactions, generally weak, but fundamental to explain a lot of chemical and biological processes, are complex. They really piqued his curiosity, and so, he started a Ph.D. in the Instituto de Química Médica (CSIC) with Pr. Ibon Alkorta. Nowadays, Maxime’s research is mainly based on the study of Frustrated Lewis Pairs and their ability to capture carbon dioxide molecules.

#LXChemPhys

#LXChemPhys received contributions from physical chemiststs working in: Structure, Reactivity, and Mechanism, Kinetics, Photophysics and Photochemistry, Optical spectroscopies, and Microscopies, Femtochemistry, Surface Chemistry, Electrochemistry and Catalysis.

Best poster prize: X-Ray & UV Photoinduced Fragmentation of Prebiotic Molecules in Interstellar Clouds: Ethanolamine

Jhoan Londoño-Restrepo

@JhoanLondoo4

Jhoan was born in Medellín, Colombia. From a very early age, he remembers being fascinated and curious about astronomy and the origin of life. While in high school, he joined a study group at the University of Antioquia. He then decided to study astronomy at the same university and while attending the lectures planned, he had the opportunity to hear about astrochemistry, the science that studies matter and its transformations in the universe. He joined Dr Heidy-Quitian and her group on experimental astrochemistry a year ago where he is currently working as a BSc student.

Best poster prize: Evaluation of dyes diffusion of different charges in TiO₂ mesoporous thin films

Iskra Zambrano

@IskraZambrano

Iskra was born in Quininde, Ecuador. She graduated in Physics from Yachay Tech University. During her undergraduate studies, her thesis work focused on the area of molecular spintronics, specifically on the study of DNA polarization by electron transfer. She is currently doing a Ph.D. with a scholarship at National University of San Martín (UNSAM), in Argentina. Her doctoral research is focused on understanding the transport, partitioning and chemical reactivity processes in confined environments of mesoporous nanosystems, combining theoretical, modeling and experimental tools. This research is carried out at the Institute of Nanosystems (INS) of UNSAM and the Institute of Physical Chemistry of Materials, Environment and Energy (INQUIMAE) of the Buenos Aires University (UBA).

Second-Best poster prize: Dispersibility study of GO-bio carbon obtained from the thermal decomposition of Phragmites australis

Raul Pareja-Rodriguez

@RalParejaRodrg1

Raul graduated in Chemistry (2016) from the Central University of Las Villas, Santa Clara, Cuba. Since graduating, he taught different subjects in the discipline of Physical Chemistry until he started his Master of Science in Physical Chemistry at Cinvestav-Unidad Mérida. During this master’s, he worked on the study of obtaining graphene oxide-type carbonaceous materials from the thermal decomposition of biomass and graduated in 2020. He is currently a Ph.D candidate in Physical Chemistry at Cinvestav, investigating carbonaceous materials obtained from the thermal decomposition of biomass with energy and environmental applications.

Honourable mention: Theoretically designed lead-free halide double perovskites: effective mass calculations

Jean Castillo

@Jean_Castillo27

Jean Castillo has a bachelor’s degree in Nanotechnology from the Centro de Nanociencias y Nanotecnología (CNyN) of the Universidad Nacional Autónoma de México (UNAM) and a master’s in Materials Science and Engineering from the famaLab of the Universidad Autónoma Metropolitana-Unidad Azcapotzalco (UAM-A). He is currently working on the theoretical design of lead-free halide double perovskites for high-efficiency photovoltaic applications using DFT calculations

Honourable mention: Production of Pickering particles from Microcrystalline Cellulose for stabilization of water-in-water emulsions

Bernardo M. Régnier

@BerMauad

Bernardo was born in Curitiba, Brazil in 1999. He completed his degree in chemistry in 2022 at the Federal University of Paraná (UFPR), where he worked in the Biopolymers and Colloids group (BIOPOL) and catalysis and kinetics group (GCC). His research focused on cellulose nanoparticles, using different functionalizations, aiming at applications in stabilization of water-in-water emulsions and degradation of pesticides and chemical weapons based on organophosphates. He is currently preparing to enter his master’s degree program in the field of physical chemistry.

PCCP is a high-impact, international journal publishing cutting-edge original work in physical chemistry, chemical physics, and biophysical chemistry. For more information and to keep up to date with latest journal news, follow our blog, Twitter, newsletter and e-TOC alerts.

Comments Off on Meet the winners of the LatinXChem 2022 poster prizes sponsored by PCCP

PCCP Cover Gallery 2022

04 Jan 2023

By Daphne Houston.

Issue 48

Mechanics-based design of lithium-ion batteries: a perspective

Bo Lu, Yanan Yuan, Yinhua Bao, Yanfei Zhao, Yicheng Song and Junqian Zhang

Phys. Chem. Chem. Phys., 2022, 24, 29279 DOI:10.1039/D2CP03301A

Doping atom improves photocatalytic performance in a new metal-free organic photocatalyst for water splitting

Hengshuai Li, Xiaocheng Hu, Dong Fan, Zhihao Wang, Haiquan Hu, Feng Guo, Zhenbao Feng, Jun Li, Maoye Yin and Zhi Li

Phys. Chem. Chem. Phys., 2022, 24, 29350 DOI:10.1039/D2CP02779H

Enhancement of oxygen reduction reactivity on TiN by tuning the work function via metal doping

Mitsuharu Chisaka, Toshiyuki Abe, Rong Xiang, Shigeo Maruyama and Hirofumi Daiguji

Phys. Chem. Chem. Phys., 2022, 24, 29328 DOI:10.1039/D2CP04326B

Issue 47

DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science

Andrew M. Teale, Trygve Helgaker, Andreas Savin, Carlo Adamo, Bálint Aradi, Alexei V. Arbuznikov, Paul W. Ayers, Evert Jan Baerends, Vincenzo Barone, Patrizia Calaminici, Eric Cancès, Emily A. Carter, Pratim Kumar Chattaraj, Henry Chermette, Ilaria Ciofini, T. Daniel Crawford, Frank De Proft, John F. Dobson, Claudia Draxl, Thomas Frauenheim, Emmanuel Fromager, Patricio Fuentealba, Laura Gagliardi, Giulia Galli, Jiali Gao, Paul Geerlings, Nikitas Gidopoulos, Peter M. W. Gill, Paola Gori-Giorgi, Andreas Görling, Tim Gould, Stefan Grimme, Oleg Gritsenko, Hans Jørgen Aagaard Jensen, Erin R. Johnson, Robert O. Jones, Martin Kaupp, Andreas M. Köster, Leeor Kronik, Anna I. Krylov, Simen Kvaal, Andre Laestadius, Mel Levy, Mathieu Lewin, Shubin Liu, Pierre-François Loos, Neepa T. Maitra, Frank Neese, John P. Perdew, Katarzyna Pernal, Pascal Pernot, Piotr Piecuch, Elisa Rebolini, Lucia Reining, Pina Romaniello, Adrienn Ruzsinszky, Dennis R. Salahub, Matthias Scheffler, Peter Schwerdtfeger, Viktor N. Staroverov, Jianwei Sun, Erik Tellgren, David J. Tozer, Samuel B. Trickey, Carsten A. Ullrich, Alberto Vela, Giovanni Vignale, Tomasz A. Wesolowski, Xin Xu and Weitao Yang

Phys. Chem. Chem. Phys., 2022, 24, 28700 DOI:10.1039/D2CP02827A

Size-dependent catalytic hydrogen production via methane decomposition and aromatization at a low-temperature using Co, Ni, Cu, Mo, and Ru nanometals

Yuta Fujimoto and Tomonori Ohba

Phys. Chem. Chem. Phys., 2022, 24, 28794 DOI:10.1039/D2CP03713K

Collision-induced torque mediates the transition of chiral dynamic patterns formed by active particles

Tetsuya Hiraiwa, Ryo Akiyama, Daisuke Inoue, Arif Md. Rashedul Kabir and Akira Kakugo

Phys. Chem. Chem. Phys., 2022, 24, 28782 DOI:10.1039/D2CP03879J

Issue 46

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 DOI:10.1039/D2CP90196J

The TiNI monolayer: a two-dimensional system with promising ferroelastic, topological, and thermoelectric properties

Wen Lei, Rui Hu, Shihao Han, Hongmei Yuan, Wenyan Jiao and Huijun Liu

Phys. Chem. Chem. Phys., 2022, 24, 28134 DOI:10.1039/D2CP03105A

Theoretical investigation of selective CO₂ capture and desorption controlled by an electric field

Koki Saegusa, Kenshin Chishima, Hiroshi Sampei, Kazuharu Ito, Kota Murakami, Jeong Gil Seo and Yasushi Sekine

Phys. Chem. Chem. Phys., 2022, 24, 28141 DOI:10.1039/D2CP04108A

Issue 45

Spontaneous magnetic merons in a half-metallic Mn₂I₃Br₃ monolayer with easy-plane anisotropy

Zhong Shen, Yufei Xue, Zebin Wu and Changsheng Song

Phys. Chem. Chem. Phys., 2022, 24, 27612 DOI:10.1039/D2CP03534K

Fragmentation dynamics of CH₃Cl^q⁺ (q = 2,3): theory and experiment

Pragya Bhatt, K. R. Maiyelvaganan, M. Prakash, J. Palaudoux, C. P. Safvan and M. Hochlaf

Phys. Chem. Chem. Phys., 2022, 24, 27619 DOI:10.1039/D2CP02194C

Two- and three-body fragmentation of multiply charged tribromomethane by ultrafast laser pulses

Surjendu Bhattacharyya, Kurtis Borne, Farzaneh Ziaee, Shashank Pathak, Enliang Wang, Anbu Selvam Venkatachalam, Nathan Marshall, Kevin D. Carnes, Charles W. Fehrenbach, Travis Severt, Itzik Ben-Itzhak, Artem Rudenko and Daniel Rolles

Phys. Chem. Chem. Phys., 2022, 24, 27631 DOI:10.1039/D2CP03089F

Issue 44

Structural features and electrostatic energy storage of electric double layers in confined polyelectrolyte solutions under low-salt conditions

Kai Jiao, Wenyao Zhang, Rui Chuan, Huilong Yan, Anqi Zou, Qiuwang Wang, Chun Yang and Cunlu Zhao

Phys. Chem. Chem. Phys., 2022, 24, 27009 DOI:10.1039/D2CP03576F

Optimal machine learning feature selection for assessing the mechanical properties of a zeolite framework

Namjung Kim and Kyoungmin Min

Phys. Chem. Chem. Phys., 2022, 24, 27031 DOI:10.1039/D2CP02949A

Identification of incommensurability in L-leucine: can lattice instabilities be considered as general phenomena in hydrophobic amino acids?

Yannick Guinet, Laurent Paccou, Florence Danède, Patrick Derollez and Alain Hédoux

Phys. Chem. Chem. Phys., 2022, 24, 27023 DOI:10.1039/D2CP00989G

Issue 43

Velocity map images of desorbing oxygen from sub-surface states of Rh(111)

Arved C. Dorst, Friedrich Güthoff, Daniel Schauermann, Alec M. Wodtke, Daniel R. Killelea and Tim Schäfer

Phys. Chem. Chem. Phys., 2022, 24, 26421 DOI:10.1039/D2CP03369K

Unusually high energy barriers for internal conversion in a {Ru(bpy)} chromophore

Agustina Cotic, Koen Veys, Daniel Escudero and Alejandro Cadranel

Phys. Chem. Chem. Phys., 2022, 24, 26428 DOI:10.1039/D2CP03160D

Dielectric response and proton transport in water confined in graphene oxide

Vikas Yadav, Anjan Das, C. V. Krishnamurthy and Manu Jaiswal

Phys. Chem. Chem. Phys., 2022, 24, 26438 DOI:10.1039/D2CP03095K

Issue 42

Simulating electric field and current density in nanostructured electrocatalysts

Feng Li, Ce Zhou and Anna Klinkova

Phys. Chem. Chem. Phys., 2022, 24, 25695 DOI:10.1039/D2CP02846H

Molecular electrostatic potential as a general and versatile indicator for electronic substituent effects: statistical analysis and applications

Donghan Shin and YounJoon Jung

Phys. Chem. Chem. Phys., 2022, 24, 25740 DOI:10.1039/D2CP03244A

The effect of doping and strain on superconductivity of T-graphene

Shu-Xiang Qiao, Chang-Hao Sui, Liu Yang, Ya-Ping Li, Yu-Xin Sun, Nai-Xin Zhang, Jia-Qi Bai, Na Jiao and Hong-Yan Lu

Phys. Chem. Chem. Phys., 2022, 24, 25767 DOI:10.1039/D2CP03155H

Photooxidation of PC₆₀BM: new insights from spectroscopy

Iulia Emilia Brumboiu, Leif K.E. Ericsson, Vanja Blazinic, Rickard Hansson, Andreas Opitz, Barbara Brena and Ellen Moons

Phys. Chem. Chem. Phys., 2022, 24, 25753 DOI:10.1039/D2CP03514F

Issue 41

Gas-phase synthesis of racemic helicenes and their potential role in the enantiomeric enrichment of sugars and amino acids in meteorites

Ralf I. Kaiser, Long Zhao, Wenchao Lu, Musahid Ahmed, Mikhail M. Evseev, Valeriy N. Azyazov, Alexander M. Mebel, Rana K. Mohamed, Felix R. Fischer and Xiaohu Li

Phys. Chem. Chem. Phys., 2022, 24, 25077 DOI:10.1039/D2CP03084E

Radiation-induced reaction kinetics of Zn²⁺ with e_S⁻ and Cl₂˙⁻ in Molten LiCl–KCl eutectic at 400–600 °C

Kazuhiro Iwamatsu, Gregory P. Horne, Ruchi Gakhar, Phillip Halstenberg, Bobby Layne, Simon M. Pimblott and James F. Wishart

Phys. Chem. Chem. Phys., 2022, 24, 25088 DOI:10.1039/D2CP01194H

A litmus test for the balanced description of dispersion interactions and coordination chemistry of lanthanoids

Juana Vázquez Quesada, Jiří Chmela, Jean-François Greisch, Wim Klopper and Michael E. Harding

Phys. Chem. Chem. Phys., 2022, 24, 25106 DOI:10.1039/D2CP01414A

Gas-phase spectroscopic identification of the chlorovinyl radical

Carlos Cabezas, Ching-Hua Chang, Jean-Claude Guillemin and Yasuki Endo

Phys. Chem. Chem. Phys., 2022, 24, 25099 DOI:10.1039/D2CP03578B

Issue 40

The primary photo-dissociation dynamics of aqueous formamide and dimethylformamide

Jan Thøgersen, Tobias Weidner and Frank Jensen

Phys. Chem. Chem. Phys., 2022, 24, 24695 DOI:10.1039/D2CP03166C

Simulation of the photodetachment spectra of the nitrate anion (NO₃⁻) in the ²E′ energy range and non-adiabatic electronic population dynamics of NO₃

David M. G. Williams, Wolfgang Eisfeld and Alexandra Viel

Phys. Chem. Chem. Phys., 2022, 24, 24706 DOI:10.1039/D2CP02873E

Energy transfer dynamics and the mechanism of biohybrid photosynthetic antenna complexes chemically linked with artificial chromophores

Yusuke Yoneda, Tomoyasu Noji, Naoto Mizutani, Daiji Kato, Masaharu Kondo, Hiroshi Miyasaka, Yutaka Nagasawa and Takehisa Dewa

Phys. Chem. Chem. Phys., 2022, 24, 24714 DOI:10.1039/D2CP02465A

Issue 39

Harnessing deep reinforcement learning to construct time-dependent optimal fields for quantum control dynamics

Yuanqi Gao, Xian Wang, Nanpeng Yu and Bryan M. Wong

Phys. Chem. Chem. Phys., 2022, 24, 24012 DOI:10.1039/D2CP02495K

A solvent-mediated conformational switch in sulfanilamide

Sergio Mato, Raúl Aguado, Santiago Mata, José Luis Alonso and Iker León

Phys. Chem. Chem. Phys., 2022, 24, 24032 DOI:10.1039/D2CP03367D

Inferring entropy production rate from partially observed Langevin dynamics under coarse-graining

Aishani Ghosal and Gili Bisker

Phys. Chem. Chem. Phys., 2022, 24, 24021 DOI:10.1039/D2CP03064K

Issue 38

Understanding the abundance of the rare sugar β-D-allose

G. Juárez, E. R. Alonso, M. Sanz-Novo, J. L. Alonso and I. León

Phys. Chem. Chem. Phys., 2022, 24, 23076 DOI:10.1039/D2CP03213A

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 DOI:10.1039/D2CP02252D

A combined theoretical and experimental study of small anthracene–water clusters

Estefania Rossich Molina, Bo Xu, Oleg Kostko, Musahid Ahmed and Tamar Stein

Phys. Chem. Chem. Phys., 2022, 24, 23106 DOI:10.1039/D2CP02617A

Issue 37

Molecules of life: studying the interaction between water and phosphine in argon matrices

Matthew H. V. Graneri, Duncan A. Wild and Allan J. McKinley

Phys. Chem. Chem. Phys., 2022, 24, 22426 DOI:10.1039/D2CP03434D

Understanding the n → π* non-covalent interaction using different experimental and theoretical approaches

Prakash Panwaria and Aloke Das

Phys. Chem. Chem. Phys., 2022, 24, 22371 DOI:10.1039/D2CP02070J

Critical problems faced in Raman-based energy transport characterization of nanomaterials

Ridong Wang, Nicholas Hunter, Hamidreza Zobeiri, Shen Xu and Xinwei Wang

Phys. Chem. Chem. Phys., 2022, 24, 22390 DOI:10.1039/D2CP02126A

Issue 36

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 DOI:10.1039/D2CP02641D

Investigating the abnormal conductivity behaviour of divalent cations in low dielectric constant tetraglyme-based electrolytes

Long Hoang Bao Nguyen, Tanguy Picard, Cristina Iojoiu, Fannie Alloin, Nicolas Sergent, Marie-Liesse Doublet and Jean-Sébastien Filhol

Phys. Chem. Chem. Phys., 2022, 24, 21601 DOI:10.1039/D2CP03200G

Extremely broadband light absorption by bismuth-based metamaterials involving hybrid resonances

Jun Wu, Dengchao Huang, Biyuan Wu and Xiaohu Wu

Phys. Chem. Chem. Phys., 2022, 24, 21612 DOI:10.1039/D2CP02869G

Merging liquid crystalline self-assembly and linear optical properties of merocyanines via tailored donor units

Philipp Ehni, Soeren M. Bauch, Patrick M. Becker, Wolfgang Frey, Anna Zens, Johannes Kästner, Yann Molard and Sabine Laschat

Phys. Chem. Chem. Phys., 2022, 24, 21617 DOI:10.1039/D2CP02237K

Issue 35

Stable excited dication: trapping on the S₁ state of formaldehyde dication after strong field ionization

Vaibhav Singh, Chuan Cheng, Thomas Weinacht and Spiridoula Matsika

Phys. Chem. Chem. Phys., 2022, 24, 20701 DOI:10.1039/D2CP02604J

Atomistic simulation of helium diffusion and clustering in plutonium dioxide

Elanor Murray, Ying Zhou, Peter Slater, Roger Smith, Pooja Goddard and Helen Steele

Phys. Chem. Chem. Phys., 2022, 24, 20709 DOI:10.1039/D2CP02244C

Issue 34

Quantum error correction with molecular spin qudits

Mario Chizzini, Luca Crippa, Luca Zaccardi, Emilio Macaluso, Stefano Carretta, Alessandro Chiesa and Paolo Santini

Phys. Chem. Chem. Phys., 2022, 24, 20030 DOI:10.1039/D2CP01228F

Unraveling the stochastic transition mechanism between oscillation states by the landscape and the minimum action path theory

Jintong Lang and Chunhe Li

Phys. Chem. Chem. Phys., 2022, 24, 20050 DOI:10.1039/D2CP01385A

Correlation anisotropy driven Kosterlitz–Thouless-type quantum phase transition in a Kondo simulator

Wang-Huai Zhou, Jun Zhang, Nan Nan, Wei Li, Ze-Dong He, Zhan-Wu Zhu, Yun-Pei Wu and Yong-Chen Xiong

Phys. Chem. Chem. Phys., 2022, 24, 20040 DOI:10.1039/D2CP01668K

Issue 33

Black phosphorene/NP heterostructure as a novel anode material for Li/Na-ion batteries

Yanwei Wang, Wu Tian, Huijuan Zhang and Yu Wang

Phys. Chem. Chem. Phys., 2022, 24, 19697 DOI:10.1039/D2CP02922G

Coupling of plasmonic nanoparticles on a semiconductor substrate via a modified discrete dipole approximation method

Diogo F. Carvalho, Manuel A. Martins, Paulo A. Fernandes and M. Rosário P. Correia

Phys. Chem. Chem. Phys., 2022, 24, 19705 DOI:10.1039/D2CP02446B

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 DOI:10.1039/D2CP02461F

Issue 32

Operando resonant soft X-ray emission spectroscopy of the LiMn₂O₄ cathode using an aqueous electrolyte solution

Daisuke Asakura, Yusuke Nanba, Hideharu Niwa, Hisao Kiuchi, Jun Miyawaki, Masashi Okubo, Hirofumi Matsuda, Yoshihisa Harada and Eiji Hosono

Phys. Chem. Chem. Phys., 2022, 24, 19177 DOI:10.1039/D2CP01040B

Suppressing non-radiative decay of photochromic organic molecular systems in the strong coupling regime

Rafael C. Couto and Markus Kowalewski

Phys. Chem. Chem. Phys., 2022, 24, 19199 DOI:10.1039/D2CP00774F

Interstellar hide and go seek: C₃H₄O. There and back (again)

Terri E. Field-Theodore and Peter R. Taylor

Phys. Chem. Chem. Phys., 2022, 24, 19184 DOI:10.1039/D2CP00995A

Issue 31

Transition between growth of dense and porous films: theory of dual-layer SEI

Lars von Kolzenberg, Martin Werres, Jonas Tetzloff and Birger Horstmann

Phys. Chem. Chem. Phys., 2022, 24, 18469 DOI:10.1039/D2CP00188H

Anomalous diffusion, aging, and nonergodicity of scaled Brownian motion with fractional Gaussian noise: overview of related experimental observations and models

Wei Wang, Ralf Metzler and Andrey G. Cherstvy

Phys. Chem. Chem. Phys., 2022, 24, 18482 DOI:10.1039/D2CP01741E

Intrinsic fluorescence from firefly oxyluciferin monoanions isolated in vacuo

Christina Kjær, Jeppe Langeland and Steen Brøndsted Nielsen

Phys. Chem. Chem. Phys., 2022, 24, 18505 DOI:10.1039/D2CP02024F

Issue 30

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 DOI:10.1039/D2CP01960D

Deep sea osmolytes in action: their effect on protein–ligand binding under high pressure stress

Armin Kamali, Nisrine Jahmidi-Azizi, Rosario Oliva and Roland Winter

Phys. Chem. Chem. Phys., 2022, 24, 17966 DOI:10.1039/D2CP01769E

Energetics and exchange of xenon and water in a prototypic cryptophane-A biosensor structure

Perttu Hilla and Juha Vaara

Phys. Chem. Chem. Phys., 2022, 24, 17946 DOI:10.1039/D2CP01889F

Photo-induced ligand substitution of Cr(CO)₆ in 1-pentanol probed by time resolved X-ray absorption spectroscopy

Eric J. Mascarenhas, Mattis Fondell, Robby Büchner, Sebastian Eckert, Vinícius Vaz da Cruz and Alexander Föhlisch

Phys. Chem. Chem. Phys., 2022, 24, 17979 DOI:10.1039/D1CP05834G

Issue 29

All-electron many-body approach to resonant inelastic X-ray scattering

Christian Vorwerk, Francesco Sottile and Claudia Draxl

Phys. Chem. Chem. Phys., 2022, 24, 17439 DOI:10.1039/D2CP00994C

Photochemically triggered cheletropic formation of cyclopropenone (c-C₃H₂O) from carbon monoxide and electronically excited acetylene

Jia Wang, N. Fabian Kleimeier, Rebecca N. Johnson, Samer Gozem, Matthew J. Abplanalp, Andrew M. Turner, Joshua H. Marks and Ralf I. Kaiser

Phys. Chem. Chem. Phys., 2022, 24, 17449 DOI:10.1039/D2CP01978G

Impact of backbone linkage positions on the molecular aggregation behavior of polymer photovoltaic materials

Jinyue Zhu, Yanfang Liu, Shaohua Huang, Shuguang Wen, Xichang Bao, Mian Cai and Jingwen Li

Phys. Chem. Chem. Phys., 2022, 24, 17462 DOI:10.1039/D2CP01060G

Issue 28

Acidity scales of deep eutectic solvents based on IR and NMR

Fengyi Zhou, Ruifen Shi, Yingxiong Wang, Zhimin Xue, Baolong Zhang and Tiancheng Mu

Phys. Chem. Chem. Phys., 2022, 24, 16973 DOI:10.1039/D2CP01816K

Phot0, a plausible primeval pigment on Earth and rocky exoplanets

Juan García de la Concepción, Luis Cerdán, Pablo Marcos-Arenal, Mercedes Burillo-Villalobos, Nuria Fonseca-Bonilla, Rubén Lizcano-Vaquero, María-Ángeles López-Cayuela, José A. Caballero and Felipe Gómez

Phys. Chem. Chem. Phys., 2022, 24, 16979 DOI:10.1039/D2CP01703B

Reaction-driven selective CO₂ hydrogenation to formic acid on Pd(111)

Hong Zhang, Xuelong Wang and Ping Liu

Phys. Chem. Chem. Phys., 2022, 24, 16997 DOI:10.1039/D2CP01971J

SANS characterization of time dependent, slow molecular exchange in an SDS micellar system

Tooba Shoaib, Jae-Min Ha, Youngkyu Han, Wei-Ren Chen and Changwoo Do

Phys. Chem. Chem. Phys., 2022, 24, 16988 DOI:10.1039/D2CP00930G

Issue 27

Molecular simulation of enhanced separation of humid air components using GO–PVA nanocomposite membranes under differential pressures

Yilin Liu, Jincai Su, Fei Duan, Xin Cui, Weichao Yan and Liwen Jin

Phys. Chem. Chem. Phys., 2022, 24, 16442 DOI:10.1039/D2CP01411D

Solvation in nitration of benzene and the valence electronic structure of the Wheland intermediate

Kaho Nakatani, Sho Teshigawara, Yuta Tanahashi, Kento Kasahara, Masahiro Higashi and Hirofumi Sato

Phys. Chem. Chem. Phys., 2022, 24, 16453 DOI:10.1039/D2CP01699K

SABRE enhancement with oscillating pulse sequences

Xiaoqing Li, Jacob R. Lindale, Shannon L. Eriksson and Warren S. Warren

Phys. Chem. Chem. Phys., 2022, 24, 16462 DOI:10.1039/D2CP00899H

Issue 26

Topological fine structure of smectic grain boundaries and tetratic disclination lines within three-dimensional smectic liquid crystals

Paul A. Monderkamp, René Wittmann, Michael te Vrugt, Axel Voigt, Raphael Wittkowski and Hartmut Löwen

Phys. Chem. Chem. Phys., 2022, 24, 15691 DOI:10.1039/D2CP00060A

B₉₆: a complete core–shell structure with high symmetry

Linwei Sai, Xue Wu and Fengyu Li

Phys. Chem. Chem. Phys., 2022, 24, 15687 DOI:10.1039/D2CP01865A

Charge doping to flat AgF₂ monolayers in a chemical capacitor setup

Daniel Jezierski, Adam Grzelak, Xiaoqiang Liu, Shishir Kumar Pandey, Maria N. Gastiasoro, José Lorenzana, Ji Feng and Wojciech Grochala

Phys. Chem. Chem. Phys., 2022, 24, 15705 DOI:10.1039/D2CP00179A

Issue 25

Computational vibrational spectroscopy of molecule–surface interactions: what is still difficult and what can be done about it

Sergei Manzhos and Manabu Ihara

Phys. Chem. Chem. Phys., 2022, 24, 15158 DOI:10.1039/D2CP01389D

Quantum spin Hall effect in tilted penta silicene and its isoelectronic substitutions

Lijin Zhan, Yimei Fang, Ruotong Zhang, Xiancong Lu, Tie-yu Lü, Xinrui Cao, Zizhong Zhu and Shunqing Wu

Phys. Chem. Chem. Phys., 2022, 24, 15201 DOI:10.1039/D2CP01390H

Chromone–methanol clusters in the electronic ground and lowest triplet state: a delicate interplay of non-covalent interactions

Pol Boden, Patrick H. Strebert, Marcel Meta, Fabian Dietrich, Christoph Riehn and Markus Gerhards

Phys. Chem. Chem. Phys., 2022, 24, 15208 DOI:10.1039/D2CP01341J

Issue 24

Size-dependent H and H₂ formation by infrared multiple photon dissociation spectroscopy of hydrated vanadium cations, V⁺(H₂O)_n, n = 3–51

Jakob Heller, Ethan M. Cunningham, Jessica C. Hartmann, Christian van der Linde, Milan Ončák and Martin K. Beyer

Phys. Chem. Chem. Phys., 2022, 24, 14699 DOI:10.1039/D2CP00833E

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 DOI:10.1039/D2CP00657J

Hydrogen bond redistribution effects in mixtures of protic ionic liquids sharing the same cation: non-ideal mixing with large negative mixing enthalpies

Benjamin Golub, Daniel Ondo, Viviane Overbeck, Ralf Ludwig and Dietmar Paschek

Phys. Chem. Chem. Phys., 2022, 24, 14740 DOI:10.1039/D2CP01209J

An optimal acquisition scheme for Q-band EPR distance measurements using Cu²⁺-based protein labels

Xiaowei Bogetti, Zikri Hasanbasri, Hannah R. Hunter and Sunil Saxena

Phys. Chem. Chem. Phys., 2022, 24, 14727 DOI:10.1039/D2CP01032A

Issue 23

pH dependent reactivity of boehmite surfaces from first principles molecular dynamics

William Smith, Maxime Pouvreau, Kevin Rosso and Aurora E. Clark

Phys. Chem. Chem. Phys., 2022, 24, 14177 DOI:10.1039/D2CP00534D

Designing 3d metal oxides: selecting optimal density functionals for strongly correlated materials

Ina Østrøm, Md. Anower Hossain, Patrick A. Burr, Judy N. Hart and Bram Hoex

Phys. Chem. Chem. Phys., 2022, 24, 14119 DOI:10.1039/D2CP01303G

Femtosecond dynamics of stepwise two-photon ionization in solutions as revealed by pump–repump–probe detection with a burst mode of photoexcitation

Hikaru Sotome, Masafumi Koga, Tomoya Sawada and Hiroshi Miyasaka

Phys. Chem. Chem. Phys., 2022, 24, 14187 DOI:10.1039/D1CP03866D

Issue 22

Photoionization of the aqueous phase: clusters, droplets and liquid jets

Ruth Signorell and Bernd Winter

Phys. Chem. Chem. Phys., 2022, 24, 13438 DOI:10.1039/D2CP00164K

π-Topology and ultrafast excited-state dynamics of remarkably photochemically stabilized pentacene derivatives with radical substituents

Nishiki Minami, Kohei Yoshida, Keijiro Maeguchi, Ken Kato, Akihiro Shimizu, Genta Kashima, Masazumi Fujiwara, Chiasa Uragami, Hideki Hashimoto and Yoshio Teki

Phys. Chem. Chem. Phys., 2022, 24, 13514 DOI:10.1039/D2CP00683A

Issue 21

Representing globally accurate reactive potential energy surfaces with complex topography by combining Gaussian process regression and neural networks

Zijiang Yang, Hanghang Chen and Maodu Chen

Phys. Chem. Chem. Phys., 2022, 24, 12827 DOI:10.1039/D2CP00719C

Understanding specific ion effects and the Hofmeister series

Kasimir P. Gregory, Gareth R. Elliott, Hayden Robertson, Anand Kumar, Erica J. Wanless, Grant B. Webber, Vincent S. J. Craig, Gunther G. Andersson and Alister J. Page

Phys. Chem. Chem. Phys., 2022, 24, 12682 DOI:10.1039/D2CP00847E

Interfacial thermal transport of graphene/β-Ga₂O₃ heterojunctions: a molecular dynamics study with a self-consistent interatomic potential

Shilin Dong, Bowen Yang, Qian Xin, Xin Lan, Xinyu Wang and Gongming Xin

Phys. Chem. Chem. Phys., 2022, 24, 12837 DOI:10.1039/D1CP05749A

Issue 20

Rapid analytical CEST spectroscopy of competitive host–guest interactions using spatial parallelization with a combined approach of variable flip angle, keyhole and averaging (CAVKA)

Hen-Amit Morik, Patrick Schuenke and Leif Schröder

Phys. Chem. Chem. Phys., 2022, 24, 12126 DOI:10.1039/D2CP01099B

(De)localization dynamics of molecular excitons: comparison of mixed quantum-classical and fully quantum treatments

Evgenii Titov, Tristan Kopp, Joscha Hoche, Alexander Humeniuk and Roland Mitrić

Phys. Chem. Chem. Phys., 2022, 24, 12136 DOI:10.1039/D2CP00586G

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 DOI:10.1039/D1CP05677H

Pt- and Pd-modified transition metal nitride catalysts for the hydrogen evolution reaction

Damilola Ologunagba and Shyam Kattel

Phys. Chem. Chem. Phys., 2022, 24, 12149 DOI:10.1039/D2CP00792D

Issue 19

Adsorption and exchange reactions of iodine molecules at the alumina surface: modelling alumina-iodine reaction mechanisms

Kelsea K. Miller, Armando de Rezende, Adelia J. A. Aquino, Daniel Tunega and Michelle L. Pantoya

Phys. Chem. Chem. Phys., 2022, 24, 11501 DOI:10.1039/D1CP05924F

Semi-empirical and linear-scaling DFT methods to characterize duplex DNA and G-quadruplexes in the presence of interacting small molecules

Iker Ortiz de Luzuriaga, Sawssen Elleuchi, Khaled Jarraya, Emilio Artacho, Xabier López and Adrià Gil

Phys. Chem. Chem. Phys., 2022, 24, 11510 DOI:10.1039/D2CP00214K

Triplet–triplet annihilation photon upconversion from diphenylhexatriene and ring-substituted derivatives in solution

Toshiko Mizokuro, Kenji Kamada and Yoriko Sonoda

Phys. Chem. Chem. Phys., 2022, 24, 11520 DOI:10.1039/D1CP04784A

Issue 18

Detection of remote proton–nitrogen correlations by ¹H-detected ¹⁴N overtone solid-state NMR at fast MAS

Nghia Tuan Duong and Yusuke Nishiyama

Phys. Chem. Chem. Phys., 2022, 24, 10717 DOI:10.1039/D2CP00155A

Structure of water-in-salt and water-in-bisalt electrolytes

Miguel Angel González, Hiroshi Akiba, Oleg Borodin, Gabriel Julio Cuello, Louis Hennet, Shinji Kohara, Edward J. Maginn, Lucile Mangin-Thro, Osamu Yamamuro, Yong Zhang, David L. Price and Marie-Louise Saboungi

Phys. Chem. Chem. Phys., 2022, 24, 10727 DOI:10.1039/D2CP00537A

Excited state dynamics of protonated dopamine: hydration and conformation effects

Keisuke Hirata, Ken-Ichi Kasai, Koki Yoshizawa, Gilles Grégoire, Shun-Ichi Ishiuchi and Masaaki Fujii

Phys. Chem. Chem. Phys., 2022, 24, 10737 DOI:10.1039/D2CP00543C

Issue 17

Evaluation of interfacial misfit strain field of heterostructures using STEM nano secondary moiré method

Yao Zhao, Yang Yang, Huihui Wen, Chao Liu, Xianfu Huang and Zhanwei Liu

Phys. Chem. Chem. Phys., 2022, 24, 9848 DOI:10.1039/D1CP05891F

Probing the electronic and ionic transport in topologically distinct redox-active metal–organic frameworks in aqueous electrolytes

Cheng-Hui Shen, Yu-Hsiu Chen, Yi-Ching Wang, Tzu-En Chang, You-Liang Chen and Chung-Wei Kung

Phys. Chem. Chem. Phys., 2022, 24, 9855 DOI:10.1039/D2CP00117A

Post-doping induced morphology evolution boosts Mn²⁺ luminescence in the Cs₂NaBiCl₆:Mn²⁺ phosphor

Shuangqiang Fang, Ting Wang, Shuangshuang He, Tao Han, Mingsheng Cai, Bitao Liu, Vladimir I. Korepanov and Tianchun Lang

Phys. Chem. Chem. Phys., 2022, 24, 9866 DOI:10.1039/D1CP05903C

Issue 16

Surface electronic corrugation of a one-dimensional topological metal: Bi(114)

Stephan J. Schmutzler, Adrian Ruckhofer, Wolfgang E. Ernst and Anton Tamtögl

Phys. Chem. Chem. Phys., 2022, 24, 9146 DOI:10.1039/D1CP05284E

Issue 15

Simple and efficient visualization of aromaticity: bond currents calculated from NICS values

Eno Paenurk and Renana Gershoni-Poranne

Phys. Chem. Chem. Phys., 2022, 24, 8631 DOI:10.1039/D1CP05757J

Issue 14

Photoelectron circular dichroism in angle-resolved photoemission from liquid fenchone

Marvin N. Pohl, Sebastian Malerz, Florian Trinter, Chin Lee, Claudia Kolbeck, Iain Wilkinson, Stephan Thürmer, Daniel M. Neumark, Laurent Nahon, Ivan Powis, Gerard Meijer, Bernd Winter and Uwe Hergenhahn

Phys. Chem. Chem. Phys., 2022, 24, 8081 DOI:10.1039/D1CP05748K

Issue 13

Metal-nanocluster science and technology: my personal history and outlook

Yuichi Negishi

Phys. Chem. Chem. Phys., 2022, 24, 7569 DOI:10.1039/D1CP05689A

Issue 12

Formation of protonated water–hydrogen clusters in an ion trap mass spectrometer at room temperature

Dongbo Mi, Junqiang Xu, Yunpeng Zhang, Tenggao Zhu, Jiewen Ouyang, Xiaofeng Dong and Konstantin Chingin

Phys. Chem. Chem. Phys., 2022, 24, 7180 DOI:10.1039/D1CP04516D

Issue 11

Photoelectron elliptical dichroism spectroscopy of resonance-enhanced multiphoton ionization via the 3s, 3p and 3d Rydberg series in fenchone

Sandra Beauvarlet, Etienne Bloch, Debobrata Rajak, Dominique Descamps, Baptiste Fabre, Stéphane Petit, Bernard Pons, Yann Mairesse and Valérie Blanchet

Phys. Chem. Chem. Phys., 2022, 24, 6415 DOI:10.1039/D1CP05618B

Issue 10

Gas phase protonated nicotine is a mixture of pyridine- and pyrrolidine-protonated conformers: implications for its native structure in the nicotinic acetylcholine receptor

Naoya Takeda, Keisuke Hirata, Kazuya Tsuruta, Garrett D. Santis, Sotiris S. Xantheas, Shun-ichi Ishiuchi and Masaaki Fujii

Phys. Chem. Chem. Phys., 2022, 24, 5786 DOI:10.1039/D1CP05175J

Issue 9

Transfer learned potential energy surfaces: accurate anharmonic vibrational dynamics and dissociation energies for the formic acid monomer and dimer

Silvan Käser and Markus Meuwly

Phys. Chem. Chem. Phys., 2022, 24, 5269 DOI:10.1039/D1CP04393E

Issue 8

Physical aging in aqueous nematic gels of a swelling nanoclay: sol (phase) to gel (state) transition

Mohammad Shoaib, Nahid Molaei and Erin R. Bobicki

Phys. Chem. Chem. Phys., 2022, 24, 4703 DOI:10.1039/D1CP03399A

Issue 7

Revealing scenarios of interzeolite conversion from FAU to AEI through the variation of starting materials

Zhendong Liu, Anand Chokkalingam, Shoko Miyagi, Masato Yoshioka, Tomoya Ishikawa, Hiroki Yamada, Koji Ohara, Nao Tsunoji, Yusuke Naraki, Tsuneji Sano, Tatsuya Okubo and Toru Wakihara

Phys. Chem. Chem. Phys., 2022, 24, 4136 DOI:10.1039/D1CP03751J

There is still plenty of room for layer-by-layer assembly for constructing nanoarchitectonics-based materials and devices

Katsuhiko Ariga, Yuri Lvov and Gero Decher

Phys. Chem. Chem. Phys., 2022, 24, 4097 DOI:10.1039/D1CP04669A

The universal relationship between sample dimensions and cooperative phenomena: effects of fractal dimension on the electronic properties of high-T_C cuprate observed using electron spin resonance

Toshio Naito and Yoshiaki Fukuda

Phys. Chem. Chem. Phys., 2022, 24, 4147 DOI:10.1039/D1CP04709D

Issue 6

Threshold photoelectron spectroscopy of 9-methyladenine: theory and experiment

K. Laamiri, G. A. Garcia, L. Nahon, A. Ben Houria, R. Feifel and M. Hochlaf

Phys. Chem. Chem. Phys., 2022, 24, 3523 DOI:10.1039/D1CP03729C

Natural reaction orbitals for characterizing electron transfer responsive to nuclear coordinate displacement

Shuichi Ebisawa, Masatoshi Hasebe, Takuro Tsutsumi, Takao Tsuneda and Tetsuya Taketsugu

Phys. Chem. Chem. Phys., 2022, 24, 3532 DOI:10.1039/D1CP04491E

Unleashing the shape of L-DOPA at last

Miguel Sanz-Novo, Iker León, Elena R. Alonso and José L. Alonso

Phys. Chem. Chem. Phys., 2022, 24, 3546 DOI:10.1039/D1CP05066D

Issue 5

Interaction of nanoparticles with lipid films: the role of symmetry and shape anisotropy

Lucrezia Caselli, Andrea Ridolfi, Gaetano Mangiapia, Pierfrancesco Maltoni, Jean-François Moulin, Debora Berti, Nina-Juliane Steinke, Emil Gustafsson, Tommy Nylander and Costanza Montis

Phys. Chem. Chem. Phys., 2022, 24, 2762 DOI:10.1039/D1CP03201A

Pulsed-ramped-field-ionization zero-kinetic-energy photoelectron spectroscopy: a methodological advance

Oliver J. Harper, Ning L. Chen, Séverine Boyé-Péronne and Bérenger Gans

Phys. Chem. Chem. Phys., 2022, 24, 2777 DOI:10.1039/D1CP04569E

Progress towards machine learning reaction rate constants

Evan Komp, Nida Janulaitis and Stéphanie Valleau

Phys. Chem. Chem. Phys., 2022, 24, 2692 DOI:10.1039/D1CP04422B

Issue 4

Unveiling the role of pyrylium frameworks on π-stacking interactions: a combined ab initio and experimental study

Reyes Núñez-Franco, Gonzalo Jiménez-Osés, Jesús Jiménez-Barbero, Francisca Cabrera-Escribano and Antonio Franconetti

Phys. Chem. Chem. Phys., 2022, 24, 1965 DOI:10.1039/D1CP02622D

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 DOI:10.1039/D1CP03978D

Intrachain photophysics of a donor–acceptor copolymer

Hak-Won Nho, Won-Woo Park, Byongkyu Lee, Seoyoung Kim, Changduk Yang and Oh-Hoon Kwon

Phys. Chem. Chem. Phys., 2022, 24, 1982 DOI:10.1039/D1CP04093F

Issue 3

Quantitative electronic structure and work-function changes of liquid water induced by solute

Bruno Credidio, Michele Pugini, Sebastian Malerz, Florian Trinter, Uwe Hergenhahn, Iain Wilkinson, Stephan Thürmer and Bernd Winter

Phys. Chem. Chem. Phys., 2022, 24, 1310 DOI:10.1039/D1CP03165A

Building quantum mechanics quality force fields of proteins with the generalized energy-based fragmentation approach and machine learning

Zheng Cheng, Jiahui Du, Lei Zhang, Jing Ma, Wei Li and Shuhua Li

Phys. Chem. Chem. Phys., 2022, 24, 1326 DOI:10.1039/D1CP03934B

The electron attachment effect on the structure and properties of ortho-hydroxyaryl Schiff and Mannich bases – the hydrogen/proton transfer processes

Jerzy J. Jański, Szczepan Roszak, Kazimierz Orzechowski and Lucjan Sobczyk

Phys. Chem. Chem. Phys., 2022, 24, 1338 DOI:10.1039/D1CP03723D

Issue 2

Questioning the orbital picture of magnetic spin coupling: a real space alternative

A. Martín Pendás and E. Francisco

Phys. Chem. Chem. Phys., 2022, 24, 639 DOI:10.1039/D1CP03485E

Terahertz pump–probe of liquid water at 12.3 THz

Fabio Novelli, Claudius Hoberg, Ellen M. Adams, J. Michael Klopf and Martina Havenith

Phys. Chem. Chem. Phys., 2022, 24, 653 DOI:10.1039/D1CP03207K

Spectroscopic analysis focusing on ionic liquid/metal electrode and organic semiconductor interfaces in an electrochemical environment

Ichiro Tanabe

Phys. Chem. Chem. Phys., 2022, 24, 615 DOI:10.1039/D1CP04094D

Collective dynamics of molecular rotors in periodic mesoporous organosilica: a combined solid-state ²H-NMR and molecular dynamics simulation study

Antonio De Nicola, Andrea Correa, Silvia Bracco, Jacopo Perego, Piero Sozzani, Angiolina Comotti and Giuseppe Milano

Phys. Chem. Chem. Phys., 2022, 24, 666 DOI:10.1039/D1CP05013C

Issue 1

Facet-dependent CO₂ reduction reactions on kesterite Cu₂ZnSnS₄ photo-electro-integrated electrodes

Ruifen Zhang, Xin Wen, Hongliang Peng, Yongpeng Xia, Fen Xu and Lixian Sun

Phys. Chem. Chem. Phys., 2022, 24, 48 DOI:10.1039/D1CP03595A

Dielectric properties of ice VII under the influence of time-alternating external electric fields

Zdenek Futera and Niall J. English

Phys. Chem. Chem. Phys., 2022, 24, 56 DOI:10.1039/D1CP04165G

Real-time observation of photoionization-induced water migration dynamics in 4-methylformanilide–water by picosecond time-resolved infrared spectroscopy and ab initio molecular dynamics simulations

Mitsuhiko Miyazaki, Tairiku Kamiya, Matthias Wohlgemuth, Kuntal Chatterjee, Roland Mitrić, Otto Dopfer and Masaaki Fujii

Phys. Chem. Chem. Phys., 2022, 24, 73 DOI:10.1039/D1CP03327A

Raman tensor of zinc-phosphide (Zn₃P₂): from polarization measurements to simulation of Raman spectra

Mischa Flór, Elias Z. Stutz, Santhanu P. Ramanandan, Mahdi Zamani, Rajrupa Paul, Jean-Baptiste Leran, Alexander P. Litvinchuk, Anna Fontcuberta i Morral and Mirjana Dimitrievska

Phys. Chem. Chem. Phys., 2022, 24, 63 DOI:10.1039/D1CP04322F

Comments Off on PCCP Cover Gallery 2022

Celebrating our Perspective ‘DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science’

07 Dec 2022

By Bee Hockin.

Featured on the cover of Physical Chemistry Chemical Physics Issue 47, and selected as a PCCP HOT Article, “DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science” is already receiving a great deal of attention in the community.

The perspective, the first of its kind in PCCP, and the first such on Density Functional Theory (DFT), takes the form of a roundtable discussion featuring 70 authors, many of whom are active members of PCCP’s Advisory Board. The Perspective covers the history, present status, and future of density-functional theory (DFT), and adds up to an impressive 85 pages, with 777 references. Readers are encouraged to continue the exchange of views by contacting the authors.

Of the 26 total questions discussed by the authors, the topics ranged from the nebulous “What is DFT?” to the more specific “What format should workshops and conferences take in the future?”.

An example of the at times lively debate regarding DFT comes at question 3.8, “What has DFT told us about the real world?”, in which some authors such as Vincenzo Barone even question “what is the meaning of the “real world”?”.

A black and white image of Prof. Robert Jones

Co-author Dr. Robert Jones (Peter Grünberg Institut, Germany) noted “I participated in (and survived) the struggle of a small number of scientists to convince the overwhelming majority of theoretical chemists that density-functional calculations could play an important role in chemistry,” and expressed his hope that this rejection of unfamiliar ideas would not be repeated in the density-functional community.

Many authors noted that methods for the teaching and sharing of information about DFT have diversified during the ongoing pandemic and spoke favourably of the new mixture of hybrid online and in person options for workshops and conferences.

The myriad benefits of this, including reducing carbon footprints, improving accessibility, and benefitting scientists with caring responsibilities, were all noted favourably during the discussion.

In the spirit of the project, we asked some of the co-authors of this landmark perspective to share their thoughts on its development and its unique round-table discussion format.

Co-author Dr. Simen Kvaal (University of Oslo, Norway) noted that many of the 70 authors are “world famous in the quantum chemistry community”

A black and white image of Prof. Tim Gould

“It was a really pleasurable and unique opportunity to cover a breadth of DFT topics in a novel way,” said co-author Prof. Tim Gould (Griffith University, Australia), “The round table format forced me to think about some things in new ways and gave me a chance to see how others think, so was a valuable learning opportunity even prior to the final product.”

“I also consider it really valuable that the manuscript focused so much on theory, which doesn’t have the same “review”-style attention as DFT applications. From my personal perspective it was a good chance to clarify some misconceptions.”

You can read the perspective here.

Comments Off on Celebrating our Perspective ‘DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science’

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

05 Dec 2022

By Daphne Houston.

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

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

Comments Off on 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

PCCP Blog

PCCP Cover Gallery 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

The 2023 PCCP Emerging Investigator Lectureship is awarded to Prof. Li-Chiang Lin!

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

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

Welcome Anouk Rijs, our new Editorial Board Chair

Meet the winners of the LatinXChem 2022 poster prizes sponsored by PCCP

PCCP Cover Gallery 2022

Celebrating our Perspective ‘DFT exchange: sharing perspectives on the workhorse of quantum chemistry and materials science’

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

Links

Categories

Archives

Meta