Metal to semiconductor switching in the AgTe monolayer via decoration with alkali metal and alkaline earth metal atoms: a first-principles perspective

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by Iran National Science Foundation (4020997)

Authors: A. Bafekry | M. M. Fadlallah | M. Faraji | S. Hasan Khan | H. R. Jappor | Babak Shokri | M. Ghergherehchi | Gap Soo Chang

Unveiling the quantum secrets of triel metal triangles: a tale of stability, aromaticity, and relativistic effects

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by Ministerio de Ciencia e Innovación (MCIN/AEI/10.13039/501100011033) | Barcelona Supercomputing Center (QHS- 2022- 2-002,QHS-2022-3-0015) | Eusko Jaurlaritza (IT1584-22,PIBA_2023_1_0055) | Agencia Estatal de Investigación (PID2022-140666NB-C21) | Donostia International Physics Center (DIPC-INV-003132)

Authors: Sílvia Escayola | Elisa Jimenez-Izal | Eduard Matito | Jesus M. Ugalde | Rafael Grande-Aztatzi | Jose M. Mercero

Structural characterisation of α-synuclein–membrane interactions and the resulting aggregation using small angle scattering

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by Novo Nordisk Fonden (NNFSA170028392) | Horizon 2020 Framework Programme (706551) | Lundbeck Foundation (R314-2018–3493,R155-2015–2666) | Knut och Alice Wallenbergs Stiftelse (2016.0074)

Authors: Céline Galvagnion | Abigail Barclay | Katarzyna Makasewicz | Frederik Ravnkilde Marlet | Martine Moulin | Juliette M. Devos | Sara Linse | Anne Martel | Lionel Porcar | Emma Sparr | Martin Cramer Pedersen | Felix Roosen-Runge | Lise Arleth | Alexander K. Buell

Advances in nanofluidic field-effect transistors: external voltage-controlled solid-state nanochannels for stimulus-responsive ion transport and beyond

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by Universidad Nacional de La Plata (X867) | Alexander von Humboldt-Stiftung (Georg Förster Research Award to Omar Azzaroni) | Consejo Nacional de Investigaciones Científicas y Técnicas (PIP-0370) | Fondo para la Investigación Científica y Tecnológica (PICT-2017-1523,PICT2016-1680)

Authors: G. Laucirica | Y. Toum-Terrones | V. M. Cayón | M. E. Toimil-Molares | O. Azzaroni | W. A. Marmisollé

Solute dynamics of a hydrophobic molecule in a menthol–thymol based type-V deep eutectic solvent: effect of composition of the components

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Authors: Sagar Srivastava | Sapana Sinha | Sanyukta Bhattacharjee | Debabrata Seth

A NiO-nanostructure-based electrochemical sensor functionalized with supramolecular structures for the ultra-sensitive detection of the endocrine disruptor bisphenol S in an aquatic environment

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by King Saud University (RSP2024R301)

Authors: Ali Hyder | Akbar Ali | Jamil Ahmed Buledi | Roomia Memon | Bader S. Al-Anzi | Ayaz Ali Memon | Mohsin Kazi | Amber Rehana Solangi | Jun Yang | Khalid Hussain Thebo

Tuning the electronic structure of gold cluster-assembled materials by altering organophosphine ligands

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by Marsden Fund (MFP-21-UOA-069) | H2020 Marie Skłodowska-Curie Actions (2022/45/P/ST4/01907) | Narodowym Centrum Nauki (2022/45/P/ST4/01907)

Authors: Celina Sikorska | Emma Vincent | Andreas Schnepf | Nicola Gaston

Adsorption and activation of small molecules on boron nitride catalysts

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by National Natural Science Foundation of China (21938008,22022811,U21B2096) | National Key Research and Development Program of China (2022YFB4101000,2023YFB4103301)

Authors: Baiyu Miao | Zhihuan Qiu | Ziheng Zhen | Youwei Yang | Zhibo Yang | Tiantian Xiao | Jing Lv | Shouying Huang | Yue Wang | Xinbin Ma

Front cover

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

A wealth of structures for the Ge₂H₂⁺ radical cation: comparison of theory and experiment

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by Basic Energy Sciences (DE-SC0018412) | Division of Chemistry (CHE-153987) | National Science Foundation (CHE-2153987,2152159 (NRT-QuaNTRASE))

Authors: Ethan J. Poncelet | Henry F. Mull | Yohannes Abate | Gregory H. Robinson | Gary E. Douberly | Justin M. Turney | Henry F. Schaefer

Development of Pd/In2O3 Hybrid Nanoclusters to Optimize the Ethanol Vapor Sensing

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Authors: Bo Xie | Jian Sun | Aoxue Zhang | Haoyu Qian | Xibing Mao | Yingzhu Li | Wenjing Yan | Changjiang Zhou | Huimin Wen | Shengjie Xia | Min Han | Paolo Milani | Peng Mao

Sorting drug conformers in enzyme active sites: the XTB way

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by Japan Society for the Promotion of Science (22H02080) | RIKEN (RB230026,RB230090)

Authors: Bun Chan | William Dawson | Takahito Nakajima

Kinetic pathways of sub-bandgap induced electron transfer in Ag/TiO₂ and the effect on isopropanol dehydrogenation under gaseous conditions

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by National Natural Science Foundation of China (51772230) | National Key Research and Development Program of China (2017YFE0192600) | Hubei Provincial Department of Education (B2020246)

Authors: Liping Wen | Baoshun Liu

Coincidence measurements of photodouble ionization of benzene and thiophene

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by Science Foundation Ireland (19/FFP/6795)

Authors: Nicholas L. Wong | Jason Howard | Ben Delaney | Emma Sokell | Paola Bolognesi | Lorenzo Avaldi

Fano resonance in molecular junctions of spin crossover complexes

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by National Natural Science Foundation of China (11534012,12264014) | Hangzhou Normal University (4245C50222204105)

Authors: Hua Hao | Honghao Li | Ting Jia | Yanhong Zhou | Xiaohong Zheng

Relaxor ferroelectric-like glassy dielectric dispersion in the triple perovskite Ba₃CoSb₂O₉

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by Science and Engineering Research Board (ECR/2017/002691)

Authors: Sanjay Kumar | Rashi Nathawat | Arvind Kumar Yogi | Satyapal S. Rathore

Contents list

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

New insights into the photocyclization reaction of a popular diarylethene switch: a nonadiabatic molecular dynamics study

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Authors: Mikołaj Martyka | Joanna Jankowska

A dual functional tunable terahertz metamaterial absorber based on vanadium dioxide

JOURNAL ARTICLE published 2024 in Physical Chemistry Chemical Physics

Research funded by National Natural Science Foundation of China (62065005,62261012)

Authors: Junhao Niu | Qiang Hui | Wei Mo | Qianyu Yao | Haozhuo Gong | Renfang Tian | Aijun Zhu

DFT study of inner-sphere electron transfer in a gas-phase SN2 reaction at the saturated carbon

JOURNAL ARTICLE published 19 September 2002 in Physical Chemistry Chemical Physics

Authors: Yu-Mei Xing | Xiu-Fang Xu | Lan Chen | Zun-Sheng Cai | Xue-Zhuang Zhao | Jin-Pei Cheng