PCCP Cover Gallery 2024

 

Issue 7

Dissociative electron attachment to carbon tetrachloride probed by velocity map imaging

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

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

Dynamics of dissociative electron attachment to aliphatic thiols

Sukanta Das and Vaibhav S. Prabhudesai

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

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

Matthew R. Walsh

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

 

Issue 6

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

Yuli Ma and Junyu Lang

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

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

Weijia Xu, Yuanda Tao, Haoyang Xu and Jin Wen

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

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

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

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

Issue 5

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

Ming Lu, Björn Lindman and Krister Holmberg

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

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

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

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

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

Zhang Wu, Rumeng Liu, Ning Wei and Lifeng Wang

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

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

Jiaqi Li, Xinlu Cheng and Hong Zhang

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

Issue 4

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

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

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

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

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

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

An OrthoBoXY-method for various alternative box geometries

Johanna Busch and Dietmar Paschek

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

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

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

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

Issue 3

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

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

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

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

Mathias Rapacioli, Maysa Yusef Buey and Fernand Spiegelman

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

Analysis and interpretation of first passage time distributions featuring rare events

Esmae J. Woods and David J. Wales

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

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

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

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

Issue 2

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

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

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

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

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

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

Bacterial model membranes under the harsh subsurface conditions of Mars

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

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

Issue 1

The 25th Anniversary celebratory cover of PCCP

 

 

Direct thermodynamic characterization of solid-state reactions by isothermal calorimetry

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

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

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

Young Gwon Jung, Hyeongyu Bae and Kang Taek Lee

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

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

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

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

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PCCP Cover Gallery 2023

 

Issue 48

Quantum control of field-free molecular orientation

Qian-Qian Hong, Zhen-Zhong Lian, Chuan-Cun Shu and Niels E. Henriksen

Phys. Chem. Chem. Phys., 2023, 25, 32763 DOI:10.1039/D3CP03115B

Triggering single-molecule qubit spin dynamics via non-Abelian geometric phase effects

Kieran Hymas and Alessandro Soncini

Phys. Chem. Chem. Phys., 2023, 25, 32813 DOI:10.1039/D3CP02939E

Issue 47

Weyl semimetal mediated epsilon-near-zero hybrid polaritons and the induced nonreciprocal radiation

Sicheng Xu, Liming Qian, Mengran Sun and Gaige Zheng

Phys. Chem. Chem. Phys., 2023, 25, 32336 DOI:10.1039/D3CP04183B

The oscillatory electro-oxidation of 2-propanol on platinum: the effect of temperature and addition of methanol

Gianluca Ragassi, André H. B. Dourado and Hamilton Varela

Phys. Chem. Chem. Phys., 2023, 25, 32345 DOI:10.1039/D3CP03995A

Enhancement of cell membrane permeability by using charged nanoparticles and a weak external electric field

Hideya Nakamura, Takumi Okamura, Masaya Tajima, Ryuji Kawano, Misa Yamaji, Shuji Ohsaki and Satoru Watano

Phys. Chem. Chem. Phys., 2023, 25, 32356 DOI:10.1039/D3CP03281G

Issue 46

Theory and modeling of light-matter interactions in chemistry: current and future

Braden M. Weight, Xinyang Li and Yu Zhang

Phys. Chem. Chem. Phys., 2023, 25, 31554 DOI:10.1039/D3CP01415K

Chiral selectivity vs. noise in spontaneous mirror symmetry breaking

David Hochberg, Thomas Buhse, Jean-Claude Micheau and Josep M. Ribó

Phys. Chem. Chem. Phys., 2023, 25, 31583 DOI:10.1039/D3CP03311B

Impacts of QM region sizes and conformation numbers on modelling enzyme reactions: a case study of polyethylene terephthalate hydrolase

Mingna Zheng, Yanwei Li, Qingzhu Zhang and Wenxing Wang

Phys. Chem. Chem. Phys., 2023, 25, 31596 DOI:10.1039/D3CP04519F

Issue 45

Radiation effects on materials for electrochemical energy storage systems

Tristan Olsen, Cyrus Koroni, Yuzi Liu, Joshua A. Russell, Janelle P. Wharry and Hui Xiong

Phys. Chem. Chem. Phys., 2023, 25, 30761 DOI:10.1039/D3CP02697C

Refining the thermochemical properties of CF, SiF, and their cations by combining photoelectron spectroscopy, quantum chemical calculations, and the Active Thermochemical Tables approach

Ugo Jacovella, Branko Ruscic, Ning L. Chen, Hai-Linh Le, Séverine Boyé-Péronne, Sebastian Hartweg, Madhusree Roy Chowdhury, Gustavo A. Garcia, Jean-Christophe Loison and Bérenger Gans

Phys. Chem. Chem. Phys., 2023, 25, 30838 DOI:10.1039/D3CP04244H

Defect physics of intrinsic point defects in BiPO4 photocatalysts: a hybrid functional study

Hongchun Zheng, Jincheng Wang, Bo Kong, Xiang Xu, Min Zhang and Wentao Wang

Phys. Chem. Chem. Phys., 2023, 25, 30848 DOI:10.1039/D3CP03636G

Issue 44

Towards the generation of potential energy surfaces of weakly bound medium-sized molecular systems: the case of benzonitrile–He complex

Eya Derbali, Yosra Ajili, Bilel Mehnen, Piotr S. Żuchowski, Dariusz Kędziera, Muneerah Mogren Al-Mogren, Nejm-Edine Jaidane and Majdi Hochlaf

Phys. Chem. Chem. Phys., 2023, 25, 30198 DOI:10.1039/D3CP02720A

Carbon dioxide sequestration in natural gas hydrates – effect of flue and noble gases

Manju Sharma and Satyam Singh

Phys. Chem. Chem. Phys., 2023, 25, 30211 DOI:10.1039/D3CP03777K

Regulating polystyrene glass transition temperature by varying the hydration levels of aromatic ring/Li+ interaction

Sze Yuet Chin, Yunpeng Lu, Weishuai Di, Kai Ye, Zihan Li, Chenlu He, Yi Cao, Chun Tang and Kai Xue

Phys. Chem. Chem. Phys., 2023, 25, 30223 DOI:10.1039/D3CP02995F

Issue 43

Model calculations for the prediction of the diradical character of physisorbed molecules: p-benzyne/MgO and p-benzyne/SrO

Kohei Tada, Takashi Kawakami and Yoyo Hinuma

Phys. Chem. Chem. Phys., 2023, 25, 29424 DOI:10.1039/D3CP02988C

Two-dimensional ambipolar carriers of giant density at the diamond/cubic-BN(111) interfaces: toward complementary logic and quantum applications

Jiaduo Zhu, Kai Su, Zeyang Ren, Yao Li, Jinfeng Zhang, Jincheng Zhang, Lixin Guo and Yue Hao

Phys. Chem. Chem. Phys., 2023, 25, 29437 DOI:10.1039/D3CP03702A

Interaction between pentacene molecules and monolayer transition metal dichalcogenides

E. Black, P. Kratzer and J. M. Morbec

Phys. Chem. Chem. Phys., 2023, 25, 29444 DOI:10.1039/D3CP01895D

Issue 42

The electrophilic aromatic bromination of benzenes: mechanistic and regioselective insights from density functional theory

Xavier Deraet, Eline Desmedt, Ruben Van Lommel, Veronique Van Speybroeck and Frank De Proft

Phys. Chem. Chem. Phys., 2023, 25, 28581 DOI:10.1039/D3CP03137C

Issue 41

Adsorption and thermal evolution of [C1C1Im][Tf2N] on Pt(111)

Stephen Massicot, Afra Gezmis, Timo Talwar, Manuel Meusel, Simon Jaekel, Rajan Adhikari, Leonhard Winter, Cynthia C. Fernández, Andreas Bayer, Florian Maier and Hans-Peter Steinrück

Phys. Chem. Chem. Phys., 2023, 25, 27953 DOI:10.1039/D3CP02743K

Dynamic geometry design of cyclic peptide architectures for RNA structure

Shangbo Ning, Min Sun, Xu Dong, Anbang Li, Chen Zeng, Maili Liu, Zhou Gong and Yunjie Zhao

Phys. Chem. Chem. Phys., 2023, 25, 27967 DOI:10.1039/D3CP03384H

Issue 40

Operando studies of Mn oxide based electrocatalysts for the oxygen evolution reaction

Andreas Erbe, Marc Frederic Tesch, Olaf Rüdiger, Bernhard Kaiser, Serena DeBeer and Martin Rabe

Phys. Chem. Chem. Phys., 2023, 25, 26958 DOI:10.1039/D3CP02384B

A near-infrared photodetector based on carbon nanotube transistors exhibits ultra-low dark current through field-modulated charge carrier transport

Sheng Wang, Wuhua Huang, Junlong Tian, Jie Peng and Juexian Cao

Phys. Chem. Chem. Phys., 2023, 25, 26991 DOI:10.1039/D3CP01497E

Issue 39

Correlation vs. exchange competition drives the singlet–triplet excited-state inversion in non-alternant hydrocarbons

M. E. Sandoval-Salinas, G. Ricci, A. J. Pérez-Jiménez, D. Casanova, Y. Olivier and J. C. Sancho-García

Phys. Chem. Chem. Phys., 2023, 25, 26417 DOI:10.1039/D3CP02465B

Influence of metal binding on the conformational landscape of neurofilament peptides

David Silva-Brea, David de Sancho and Xabier Lopez

Phys. Chem. Chem. Phys., 2023, 25, 26429 DOI:10.1039/D3CP03179A

Boron-based Pd3B26 alloy cluster as a nanoscale antifriction bearing system: tubular core–shell structure, double π/σ aromaticity, and dynamic structural fluxionality

Lin-Yan Feng, Jin-Chang Guo, Ying-Jin Wang, Xiao-Ying Zhang and Hua-Jin Zhai

Phys. Chem. Chem. Phys., 2023, 25, 26443 DOI:10.1039/D3CP03159D

Drift velocity saturation in field-effect transistors based on single CdSe nanowires

Weifeng Jin and Xinyang Yang

Phys. Chem. Chem. Phys., 2023, 25, 26455 DOI:10.1039/D3CP03341D

Issue 38

A volume-based description of transport in incompressible liquid electrolytes and its application to ionic liquids

Franziska Kilchert, Martin Lorenz, Max Schammer, Pinchas Nürnberg, Monika Schönhoff, Arnulf Latz and Birger Horstmann

Phys. Chem. Chem. Phys., 2023, 25, 25965 DOI:10.1039/D2CP04423D

Electrochemically regulated luminescence of europium complexes with β-diketone in polyether matrices

Ryoto Yabuta, Norihisa Kobayashi and Kazuki Nakamura

Phys. Chem. Chem. Phys., 2023, 25, 25979 DOI:10.1039/D3CP02283H

Issue 37

Spectroscopic investigation of a Co(0001) model catalyst during exposure to H2 and CO at near-ambient pressures

Sabine Wenzel, Dajo Boden, Richard van Lent, Elahe Motaee, Mahesh K. Prabhu, Hamed Achour and Irene M. N. Groot

Phys. Chem. Chem. Phys., 2023, 25, 25094 DOI:10.1039/D3CP02739B

Distinguishing gas phase lactose and lactulose complexed with sodiated L-arginine by IRMPD spectroscopy and DFT calculations

Min Kou, Young-Ho Oh, Sungyul Lee and Xianglei Kong

Phys. Chem. Chem. Phys., 2023, 25, 25116 DOI:10.1039/D3CP03406B

New insights into the proton pumping mechanism of ba3 cytochrome c oxidase: the functions of key residues and water

Xiaoyue Yang, Shaohui Liu, Zhili Yin, Mengguo Chen, Jinshuai Song, Pengfei Li and Longhua Yang

Phys. Chem. Chem. Phys., 2023, 25, 25105 DOI:10.1039/D3CP01334K

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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New Associate Editors, Lars Goerigk and Spiridoula Matsika

A promotional graphic for new P-C-C-P associate editors Lars Goerigk and Spiridoula Matsika

We are delighted to announce that Prof. Lars Goerigk (The University of Melbourne, Australia) and Prof. Spiridoula Matsika (Temple University, USA) have been appointed as Associate Editors for PCCP.

Lars Goerigk

Lars Goerigk is an Associate Professor in Theoretical and Computational Quantum Chemistry at The University of Melbourne. He obtained his PhD in the group of Prof. Stefan Grimme at The University of Münster, Germany in 2011. He then moved to Australia to work with Prof. Jeffrey Reimers at The University of Sydney and in 2014, he became an independent group leader at The University of Melbourne thanks to a Discovery Early Career Researcher Award (Australian Research Council).

Lars is a recipient of a 2019 Le Fèvre Medal (Australian Academy of Science), a 2020 Rennie Memorial Medal (Royal Australian Chemical Institute), and the 2022 Pople Medal (Asia-Pacific Association of Theoretical and Computational Chemists).

His work primarily focusses on Density Functional Theory (DFT) for electronic ground and excited states, including method development, the treatment of noncovalent interactions, and making the DFT ‘zoo’ more accessible to method users. His collaborations with experimentalists involve the design of molecular switches, fluorescent sensors, and other materials.

Read some of Lars’s recent work here:

The role of conformational heterogeneity in the excited state dynamics of linked diketopyrrolopyrrole dimers

Siobhan J. Bradley, Ming Chi, Jonathan M. White, Christopher R. Hall, Lars Goerigk, Trevor A. Smith and Kenneth P. Ghiggino

Phys. Chem. Chem. Phys., 2021, 23, 9357-9364, DOI: doi.org/10.1039/D1CP00541C

The one-electron self-interaction error in 74 density functional approximations: a case study on hydrogenic mono- and dinuclear systems

Dale R. Lonsdale and Lars Goerigk, DOI: doi.org/10.1039/D0CP01275K

Phys. Chem. Chem. Phys., 2020, 22, 15805-15830

Semi-empirical or non-empirical double-hybrid density functionals: which are more robust?

Nisha Mehta, Marcos Casanova-Páez and Lars Goerigk

Phys. Chem. Chem. Phys., 2018, 20, 23175-23194, DOI: doi.org/10.1039/C8CP03852J

Spiridoula Matsika

Spiridoula Matsika is a Professor of Chemistry at Temple University. She received a B.Sc. in Chemistry from the National and Kapodistrian University of Athens, Greece in 1994, and a Ph.D. in Chemical Physics from The Ohio State University in 2000. After completing her Ph.D. she spent three years as a postdoctoral fellow at Johns Hopkins University. She joined Temple University in Philadelphia in 2003 where she has been since then.

Her research interests focus on the theoretical description of electronically excited states, nonadiabatic dynamics, and conical intersections in molecular systems. She is particularly interested in photophysics and photochemistry of molecular systems, and in electron driven processes.

Read some of Spiridoula’s recent work here:

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, 20701-20708, DOI: doi.org/10.1039/D2CP02604J

Electron-induced origins of prebiotic building blocks of sugars: mechanism of self-reactions of a methanol anion dimer

Tolga N. V. Karsili, Mark A. Fennimorea and Spiridoula Matsika

Phys. Chem. Chem. Phys., 2018, 20, 12599-12607, DOI: doi.org/10.1039/C8CP00148K

Mechanisms of H and CO loss from the uracil nucleobase following low energy electron irradiation

Mark A. Fennimore, Tolga N. V. Karsili and Spiridoula Matsika

Phys. Chem. Chem. Phys., 2017, 19, 17233-17241, DOI: doi.org/10.1039/C7CP01345K

Lars and Spiridoula join the Editorial Board of PCCP as Associate Editors, working with the existing board members to help shape the future of PCCP. We welcome them to the Board, and they look forward to receiving your submissions.

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

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

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

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

Read the full issue online
It includes:

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

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

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

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

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

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

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

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Choose open access with PCCP

How can PCCP take your research further?

As a leading title in physical chemistry, PCCP gives you the opportunity to choose open access for your publications and make a greater impact globally. The PCCP Owner Societies – 19 chemistry, physical chemistry and physics societies from around the world – give further credibility to this journal’s open access publishing practices. We make it easier for you to reach and influence a wider readership, including those outside of academia.

PCCP has been recognised by cOAlition S as a Transformative Journal, which recognises our commitment to open access. Over the next few years, we will be transitioning to become a fully open access journal, while ensuring you have an exceptional publishing experience.

In this blog post, we will explain how PCCP and open access can transform the potential of your research and help you gain the recognition you deserve.

The benefits of open access

Open access publishing is the key to building a fairer, more equitable society. One where everyone can explore and benefit from discoveries, including researchers, funders, policymakers and the general public. Simply, it refers to the free, permanent and unrestricted online access to scholarly research for readers.

Open access can unlock your potential to make a bigger impact globally. We encourage you to choose this option for your next PCCP publication as it can significantly increase the discoverability of your work. Research tells us that open access publications in general are downloaded more than subscription-only content.

Other benefits of open access include:

  • better collaboration and career opportunities
  • making your work available outside academia
  • promoting fairness and inclusivity in the scientific community
  • boosting your citation potential

How open access works in PCCP

It’s easy and straightforward to choose open access for your publications in PCCP, and it’s important to remember that it does not compromise on quality. Every publication in PCCP, whether open access or not, undergoes rigorous peer review to uphold high standards. You can expect:

What’s next?

Choose open access for your next publication in PCCP – we are here every step of the way.

Have any questions? Visit our homepage or speak to a member of our editorial team.

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

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

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

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

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

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

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

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

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

Read the full collection online
It includes:

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

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

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

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

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

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

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

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Celebrating 25 years of PCCP

Physical Chemistry Chemical Physics (PCCP) is a journal for high quality research in physical chemistry, chemical physics and biophysical chemistry. As PCCP is co-owned by 19 chemistry, physical chemistry and physics societies from around the world, you can reach a wider readership when you publish in this journal. Each Owner Society is committed to delivering a trusted and valuable experience to the scientific community.

This year, we’re celebrating the 25th volume of PCCP. A lot has changed since our first issue – PCCP was launched by four international chemistry and physical chemistry societies, but over the years, another 15 learned societies joined this journal. In 2023, our community is now represented by an internationally renowned editorial board, comprising of 14 associate editors carefully selected by our 19 Owner Societies. With their support, we have published 45,000 articles from over 120 countries to date.

A quick look at the difference from 1999 to 2023:

“I was thrilled to be involved in the launch of PCCP and to be working in partnership with the four founding societies and their member communities. At launch, there was much excitement for PCCP to become the one umbrella journal for the publication of the best research in all fields within physical chemistry and chemical physics. From the very first issue, PCCP received amazing support from authors, reviewers and readers, and I am proud to have had a role in helping the community to establish this unique and multidisciplinary journal.”
Susan Weatherby, Launch Editor for PCCP in 1999

What does the future hold?

PCCP has always been a home for work from across the breadth of physical chemistry, chemical physics and biophysical chemistry, in both experimental and theoretical fields. Based on our experience with computational and quantum chemistry, PCCP now warmly welcomes research in the areas of quantum computing, machine learning, data science and artificial intelligence.

You can now read and publish tutorial reviews in PCCP. Learn about the first PCCP tutorial review, written by 2023 Tilden Prize winner Julie MacPherson and colleagues. If you have a great idea for a tutorial review, please visit our homepage for further information.

We have recently published some exceptional themed collections, and we have open calls for new themed collections on topics from “Molecular dynamics in the gas phase” through to “Physical chemistry of the energy transition”.

In 2024, we invite you to join us for the PCCP 25th anniversary symposium in Amsterdam on 1–2 May. The programme features internationally renowned speakers from our editorial and advisory boards, as well as the PCCP Owner Societies. It will be a chance for you to network with the community, be part of some exciting discussions, and celebrate 25 years of PCCP.

Discover more about PCCP in our video and explore our latest issue.

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

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

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

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

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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