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PCCP Cover Gallery 2023

25 Sep 2023

 

Issue 36

Spin–orbit charge-transfer intersystem crossing in heavy-atom-free orthogonal covalent boron-dipyrromethene heterodimers

Zeming Wang, Lin Ma, Hongmei Zhao, Yan Wan, Xian-Fu Zhang, Yang Li, Zhuoran Kuang and Andong Xia

Phys. Chem. Chem. Phys., 2023, 25, 24386 DOI:10.1039/D3CP01934A

 Dynamics of polymer chains confined to a periodic cylinder: molecular dynamics simulation vs. Lifson–Jackson formula

Jiaxin Wu, Zhiyong Yang, Xiaoou Cai and Linxi Zhang

Phys. Chem. Chem. Phys., 2023, 25, 24395 DOI:10.1039/D3CP02276E

 Multi-resonance thermally activated delayed fluorescence molecules with intramolecular-lock: theoretical design and performance prediction

Zhimin Wu, Qun Zhang, Xiaofei Wang, Kai Zhang, Xiaofang Li, Rui Li, Yuzhi Song, Jianzhong Fan, Chuan-Kui Wang, Lili Lin and Zhongjie Wang

Phys. Chem. Chem. Phys., 2023, 25, 24406 DOI:10.1039/D3CP02255B

  

Issue 35

Three-body potential and third virial coefficients for helium including relativistic and nuclear-motion effects

Jakub Lang, Giovanni Garberoglio, Michał Przybytek, Małgorzata Jeziorska and Bogumił Jeziorski

Phys. Chem. Chem. Phys., 2023, 25, 23395 DOI:10.1039/D3CP01794J

 Exploring fingerprints of ultrafast structural dynamics in molecular solutions with an X-ray laser

Ruslan P. Kurta, Tim B. van Driel, Asmus O. Dohn, Tim B. Berberich, Silke Nelson, Ivan A. Zaluzhnyy, Nastasia Mukharamova, Dmitry Lapkin, Diana B. Zederkof, Matthew Seaberg, Kasper S. Pedersen, Kasper S. Kjær, Geoffery Ian Rippy, Elisa Biasin, Klaus B. Møller, Luca Gelisio, Kristoffer Haldrup, Ivan A. Vartanyants and Martin M. Nielsen

Phys. Chem. Chem. Phys., 2023, 25, 23417 DOI:10.1039/D3CP01257C

 Induction-heated ball-milling: a promising asset for mechanochemical reactions

Gautier Félix, Nicolas Fabregue, César Leroy, Thomas-Xavier Métro, Chia-Hsin Chen and Danielle Laurencin

Phys. Chem. Chem. Phys., 2023, 25, 23435 DOI:10.1039/D3CP02540C

Issue 34

Unified classification of non-covalent bonds formed by main group elements: a bridge to chemical bonding

Arijit Das and Elangannan Arunan

Phys. Chem. Chem. Phys., 2023, 25, 22583 DOI:10.1039/D3CP00370A

 Molecular dynamics simulations of electrified interfaces including the metal polarisation

Samuel Ntim and Marialore Sulpizi

Phys. Chem. Chem. Phys., 2023, 25, 22619 DOI:10.1039/D3CP01472J

Issue 33

Multiscale QM/MM modelling of catalytic systems with ChemShell

You Lu, Kakali Sen, Chin Yong, David S. D. Gunn, John A. Purton, Jingcheng Guan, Alec Desmoutier, Jamal Abdul Nasir, Xingfan Zhang, Lei Zhu, Qing Hou, Joe Jackson-Masters, Sam Watts, Rowan Hanson, Harry N. Thomas, Omal Jayawardena, Andrew J. Logsdail, Scott M. Woodley, Hans M. Senn, Paul Sherwood, C. Richard A. Catlow, Alexey A. Sokol and Thomas W. Keal

Phys. Chem. Chem. Phys., 2023, 25, 21816 DOI:10.1039/D3CP00648D

 Structural stability, dihydrogen bonding, and pressure-induced polymorphic transformations in hydrazine borane

Rongfeng Guan, Pan Wang, Yujin Ji, Youyong Li and Yang Song

Phys. Chem. Chem. Phys., 2023, 25, 21860 DOI:10.1039/D3CP01301D

 Ruthenium and palladium bimetallic nanoparticles achieving functional parity with a rhodium cocatalyst for TiO2-photocatalyzed ring hydrogenation of benzoic acid

Kousuke Nakanishi, Sakae Araki, Kousuke Nomoto, Yuichi Onoue, Ryosuke Yagi, Hiroyuki Asakura, Atsuhiro Tanaka, Tsunehiro Tanaka and Hiroshi Kominami

Phys. Chem. Chem. Phys., 2023, 25, 21868 DOI:10.1039/D3CP01379K

Issue 32

Does HNO3 dissociate on gas-phase ice nanoparticles?

Anastasiya Khramchenkova, Andriy Pysanenko, Jozef Ďurana, Barbora Kocábková, Michal Fárník and Jozef Lengyel

Phys. Chem. Chem. Phys., 2023, 25, 21154 DOI:10.1039/D3CP02757K

 Sub 20 cm−1 computational prediction of the CH bond energy – a case of systematic error in computational thermochemistry

James H. Thorpe, David Feller, David H. Bross, Branko Ruscic and John F. Stanton

Phys. Chem. Chem. Phys., 2023, 25, 21162 DOI:10.1039/D2CP03964H

 Two phases of trans-stilbene in a polystyrene matrix

Renata Karpicz, Gabriele Kareivaite, Mindaugas Macernis, Darius Abramavicius and Leonas Valkunas

Phys. Chem. Chem. Phys., 2023, 25, 21183 DOI:10.1039/D3CP03015F

 Neural network atomistic potentials for global energy minima search in carbon clusters

Nikolay V. Tkachenko, Anastasiia A. Tkachenko, Benjamin Nebgen, Sergei Tretiak and Alexander I. Boldyrev

Phys. Chem. Chem. Phys., 2023, 25, 21173 DOI:10.1039/D3CP02317F

Issue 31

Performance improvement of three-body radiative diodes driven by graphene surface plasmon polaritons

Ming-Jian He, Xue Guo, Hong Qi, Zhi-Heng Zheng, Mauro Antezza and He-Ping Tan

Phys. Chem. Chem. Phys., 2023, 25, 20782 DOI:10.1039/D3CP01912H

 Scalable production of foam-like nickel–molybdenum coatings via plasma spraying as bifunctional electrocatalysts for water splitting

Xiuyu Wu, Alexis Piñeiro-García, Mouna Rafei, Nicolas Boulanger, Esdras Josué Canto-Aguilar and Eduardo Gracia-Espino

Phys. Chem. Chem. Phys., 2023, 25, 20794 DOI:10.1039/D3CP01444D

Issue 30

A combined inelastic neutron scattering and simulation study of the 3He@C60 endofullerene

Mohamed Aouane, Jeff Armstrong, Mark Walkey, Gabriela Hoffman, George R. Bacanu, Richard J. Whitby, Malcolm H. Levitt and Stéphane Rols

Phys. Chem. Chem. Phys., 2023, 25, 20295 DOI:10.1039/D3CP02253F

 A comprehensive diffusion-induced stress coupled multiscale modeling and analysis in hard-carbon electrodes of Li-ion batteries

P. Pavan Kumar, Asutosh Agrawal, Debasis Nayak, Koushik Biswas, Sudipto Ghosh and Tarun Kumar Kundu

Phys. Chem. Chem. Phys., 2023, 25, 20462 DOI:10.1039/D3CP01967E

 Ammonium affects the wet chemical network of HCN: feedback between prebiotic chemistry and materials science

Cristina Pérez-Fernández, Jorge Vega, José L. de la Fuente, Eva Mateo-Martí, Pilar Valles and Marta Ruiz-Bermejo

Phys. Chem. Chem. Phys., 2023, 25, 20473 DOI:10.1039/D3CP00968H

Issue 29

Doubly ionized OCS bond rearrangement upon fragmentation – experiment and theory

Mahmoud Jarraya, Måns Wallner, Saida Ben Yaghlane, Emelie Olsson, Veronica Ideböhn, Richard J. Squibb, Jérôme Palaudoux, Gunnar Nyman, Muneerah Mogren Al-Mogren, John H. D. Eland, Raimund Feifel and Majdi Hochlaf

Phys. Chem. Chem. Phys., 2023, 25, 19435 DOI:10.1039/D3CP01688A

 Probing the local structure of FLiBe melts and solidified salts by in situ high-temperature NMR

Xiaobin Fu, Yiyang Liu, Hailong Huang, Huiyan Wu, Jianchao Sun, Ling Han, Min Ge, Yuan Qian and Hongtao Liu

Phys. Chem. Chem. Phys., 2023, 25, 19446 DOI:10.1039/D3CP01096A

Issue 28

Quantum monodromy in NCNCS – direct experimental confirmation

Dennis W. Tokaryk, Stephen C. Ross, Manfred Winnewisser, Brenda P. Winnewisser, Frank C. De Lucia and Brant E. Billinghurst

Phys. Chem. Chem. Phys., 2023, 25, 18659 DOI:10.1039/D3CP01420G

 Nonadiabatic heavy atom tunneling in 1nσ*-mediated photodissociation of thioanisole

Chaofan Li, Siting Hou, Zhimo Wang and Changjian Xie

Phys. Chem. Chem. Phys., 2023, 25, 18797 DOI:10.1039/D3CP01311A

Issue 27

Evaporation kinetics during containerless chemical synthesis of ZIF-8 in levitated droplets

Yuhang Zheng, Qiang Zhuang, Ying Ruan and Bingbo Wei

Phys. Chem. Chem. Phys., 2023, 25, 17798 DOI:10.1039/D3CP01593A

 Rationalizing hydrogen bond solvation with Kamlet–Taft LSER and molecular torsion balances

Bright U. Emenike, Arzu Sevimler, Amiel Farshadmand and Armando J. Roman

Phys. Chem. Chem. Phys., 2023, 25, 17808 DOI:10.1039/D3CP00615H

Issue 26

How does thickness affect magnetic coupling in Ti-based MXenes

Néstor García-Romeral, Ángel Morales-García, Francesc Viñes, Ibério de P. R. Moreira and Francesc Illas

Phys. Chem. Chem. Phys., 2023, 25, 17116 DOI:10.1039/D3CP01617J

 Utilization of DNA and 2D metal oxide interaction for an optical biosensor

Partha Kumbhakar, Indrani Das Jana, Subhadip Basu, Sandip Mandal, Saptarshi Banerjee, Subhanita Roy, Chinmayee Chowde Gowda, Anyesha Chakraborty, Ashim Pramanik, Pooja Lahiri, Basudev Lahiri, Amreesh Chandra, Pathik Kumbhakar, Arindam Mondal, Prabal K Maiti and Chandra Sekhar Tiwary

Phys. Chem. Chem. Phys., 2023, 25, 17143 DOI:10.1039/D3CP01402A

 Designing hexaphyrins for high-potential NLO switches: the synergy of core-modifications and meso-substitutions

Eline Desmedt, David Smets, Tatiana Woller, Mercedes Alonso and Freija De Vleeschouwer

Phys. Chem. Chem. Phys., 2023, 25, 17128 DOI:10.1039/D3CP01240A

Issue 25

Molecular photodissociation dynamics revealed by Coulomb explosion imaging

Stuart W. Crane, Jason W. L. Lee, Michael N. R. Ashfold and Daniel Rolles

Phys. Chem. Chem. Phys., 2023, 25, 16672 DOI:10.1039/D3CP01740K

 What about electrochemical behaviors for aurivillius-phase bismuth tungstate? Capacitive or pseudocapacitive

Jian-Fei Gao, Jing-Feng Hou and Ling-Bin Kong

Phys. Chem. Chem. Phys., 2023, 25, 16718 DOI:10.1039/D3CP00166K

 Polymorphism and phase transitions in Na2U2O7 from density functional perturbation theory

Philippe F. Weck, Carlos F. Jové-Colón and Eunja Kim

Phys. Chem. Chem. Phys., 2023, 25, 16727 DOI:10.1039/D3CP01222K

Issue 24

Like aggregation from unlike attraction: stripes in symmetric mixtures of cross-attracting hard spheres

Gianmarco Munaò, Dino Costa, Gianpietro Malescio, Jean-Marc Bomont and Santi Prestipino

Phys. Chem. Chem. Phys., 2023, 25, 16227 DOI:10.1039/D3CP01026K

 Electronic coupling and electron transfer in hydrogen-bonded mixed-valence compounds

Juanjuan Li, Yuqing Shi and Tao Cheng

Phys. Chem. Chem. Phys., 2023, 25, 16201 DOI:10.1039/D3CP01337E

Issue 23

Structural origin and rational development of bright red noncanonical variants of green fluorescent protein

Cheng Chen, Hao Zhang, Jing Zhang, Hui-wang Ai and Chong Fang

Phys. Chem. Chem. Phys., 2023, 25, 15624 DOI:10.1039/D3CP01315D

 Photofragmentation specificity of photoionized cyclic amino acids (diketopiperazines) as precursors of peptide building blocks

Darío Barreiro-Lage, Jacopo Chiarinelli, Paola Bolognesi, Robert Richter, Henning Zettergren, Mark H. Stockett, Sergio Díaz-Tendero and Lorenzo Avaldi

Phys. Chem. Chem. Phys., 2023, 25, 15635 DOI:10.1039/D3CP00608E

 Position-dependent rates of film growth in drying colloidal suspensions on tilted air–water interfaces

Kohei Abe and Susumu Inasawa

Phys. Chem. Chem. Phys., 2023, 25, 15647 DOI:10.1039/D3CP00966A

Issue 22

Hamiltonian simulation of quantum beats in radical pairs undergoing thermal relaxation on near-term quantum computers

Meltem Tolunay, Ieva Liepuoniute, Mariya Vyushkova and Barbara A. Jones

Phys. Chem. Chem. Phys., 2023, 25, 15115 DOI:10.1039/D3CP00276D

 Binding kinetics study of SARS-CoV-2 main protease and potential inhibitors via molecular dynamics simulations

Xingyu Li, Zhou Fang, Dechang Li and Zhenhai Li

Phys. Chem. Chem. Phys., 2023, 25, 15135 DOI:10.1039/D2CP05911H

Issue 21

Structural elucidation of polydopamine facilitated by ionic liquid solvation

Abhishek Singh, Thomas G. Mason, Zhenzhen Lu, Anita J. Hill, Steven J. Pas, Boon Mia Teo, Benny D. Freeman and Ekaterina I. Izgorodina

Phys. Chem. Chem. Phys., 2023, 25, 14700 DOI:10.1039/D2CP05439F

 Theoretical and computational methodologies for understanding coordination self-assembly complexes

Satoshi Takahashi, Satoru Iuchi, Shuichi Hiraoka and Hirofumi Sato

Phys. Chem. Chem. Phys., 2023, 25, 14659 DOI:10.1039/D3CP00082F

Issue 20

Double nutation cross-polarization between heteronuclear spins in solids

Yu Wang and Kazuyuki Takeda

Phys. Chem. Chem. Phys., 2023, 25, 13838 DOI:10.1039/D3CP00755C

Issue 19

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
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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.

13 Sep 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.

Read the full issue online
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

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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ABS Trust: Gordon F. Kirkbright and Edward Steers Bursary Awards, 2023

12 Sep 2023

The Gordon F. Kirkbright bursary award is a prestigious annual award that assists a promising early career scientists of any nation to attend a recognised scientific meeting or visit a place of learning. The fund for this bursary was established in 1985 as a memorial to Professor Gordon Kirkbright in recognition of his contributions to analytical spectroscopy and to science in general.

Owing to the generosity of one of our former trustees, an eminent atomic spectroscopist, Professor Edward B.M. Steers, we are now able to award an annual Edward Steers bursary, in addition to the long standing Gordon Kirkbright bursary, to similarly assist a promising early scientist engaged in or utilising analytical spectroscopic techniques. The ABS Trust defines early career as being either a student, or an employee in a non-tenured academic post or in industry, within 5 years of award of PhD excluding career breaks. The same conditions apply to each bursary.

Applications are invited for both the 2023 Gordon Kirkbright Bursary and the 2023 Edward Steers Bursary. 

Although both funds are administered by the ABS Trust, the Kirkbright award is not restricted to spectroscopists, but is open to all involved with or utilising analytical science-based techniques.

Applicants to complete the following online form by the deadline for completion is 30th November 2023

Visit the ABS Trust website for more details or contact abstrustuk@gmail.com with any questions

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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

14 Aug 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

27 Jun 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.

Read the full issue online
It includes:

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

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

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

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

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

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

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

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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

07 Jun 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

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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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

 

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.

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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

22 Mar 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.

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.

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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

09 Feb 2023

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.

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PCCP Cover Gallery 2022

04 Jan 2023

 

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 CH3Clq+ (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 eS− 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-TC 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
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