RSC – Phys. Chem. Chem. Phys. latest articles
- Elucidating the Degradation Mechanism of the Nerve Agent A-234 by Various Detergents: A Theoretical Investigation May 5, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00881B, PaperRongxin Shi, Lin Zhang, Denghui Ma, Zexing CaoA-234 (ethyl N-[1-(diethylamino)ethylidene]phosphoramidofluoridate) is one of highly toxic Novichok nerve agents, and its efficient degradation is of significant importance. The possible degradation mechanisms of A-234 by H2O, H2O2, NH3, as...The content of this RSS Feed (c) The Royal Society of […]Rongxin Shi
- Exploration of 4-substituted thiophene-based azo dyes for Dye-sensitized solar cells and non-linear optical material: Synthesis and an insilico approach May 5, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00918E, PaperSuryapratap Sharma, Nethi SekarThis work examines the effects of changing the secondary donors’ donating strengths at the thiophene ring’s fourth position in a range of dyes designated SR1 to SR9. The DFT result...The content of this RSS Feed (c) The Royal Society of ChemistrySuryapratap Sharma
- Two-dimensional Mo1-xB2 with ordered metal vacancies obtained for advanced thermoelectric applications based on first-principles calculations May 4, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00319E, PaperJie Pu, Ziyu Hu, Xiaohong ShaoThe study and development of high thermoelectric properties is crucial for the next generation of microelectronic and wearable electronics. Derived from the recently experimental realization layers in transition metal molybdenum...The content of this RSS Feed (c) The Royal Society of ChemistryJie Pu
- New insight into the role of the self-assembly of heteroatom compounds in heavy oil viscosity enhancement May 4, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D3CP05416K, PaperJichao Fang, Bingyu Ji, Xueyu Wang, Shideng Yuan, Haiying YuUnveiling the role of heteroatom compounds in heavy oil viscosity is pivotal for finding targeted viscosity reduction methods to improve oil recovery. This research investigates the impact of heteroatoms in...The content of this RSS Feed (c) The Royal […]Jichao Fang
- Time-Resolved Keto-Enol Tautomerization of the Medicinal Pigment Curcumin May 3, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP01006J, PaperMandy H. M. Leung, Matthew A. Addicoat, Stephen F. Lincoln, Gregory F Metha, Tak W. KeeCurcumin is a medicinal agent that exhibits anti-cancer and anti-Alzheimer’s disease properties. It has a keto-enol moiety that gives rise to many of its chemical properties including metal complexation and...The content of […]Mandy H. M. Leung
- Designing singlet fission materials with an anti-Kasha behaviour May 2, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP01284D, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Ricardo Pino-Rios, Rodrigo Báez-Grez, Dariusz Wojciech Szczepanik, Miquel SolàAnti-Kasha azulene derivatives that could carry out singlet fission (SF) have been designed. For this purpose, substituted azulenes with a donor- (–OH) and/or an […]Ricardo Pino-Rios
- Why orientation of azulene affects two-photon activity in a porphyrinoid-azulene system? May 2, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00438H, PaperSwati Singh Rajput, Nikita Raghuvanshi, Tejendra Banana, Pooja Yadav, Md Mehboob AlamAttaching a dipolar molecule in a symmetric system induces a major change in the electronic structure which may be reflected as the enhancement of the optical and charge-transfer properties of...The content of this RSS Feed (c) […]Swati Singh Rajput
- Molecular beam study of CO oxidation on Pd clusters supported on alumina: effect of cluster size May 2, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP01030B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Georges Sitja, Claude R HenryThe activity in CO oxidation of regular arrays of Pd clusters, in the size range 5 – 180 atoms, supported on alumina has been studied by a molecular […]Georges Sitja
- Ab Initio Calculation of Magnetic Anisotropy and Thermal Spin Transition in the Variable Temperature Crystal Conformations of [Co(terpy)2]2+ May 2, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00591K, PaperMoromi Nath, Shalini Joshi, Sabyashachi MishraThe structure-property correlation of [Co(terpy)2]2+, which shows a spin crossover at 270 K, has been computationally investigated based on its variable temperature crystal structures. Among the employed DFT functionals, only...The content of this RSS Feed (c) The Royal Society of ChemistryMoromi Nath
- Mechanistic Understanding of the Thermal-Assisted Photocatalytic Oxidation of Methanol-to-Formaldehyde with Water Vapor over Pt/SrTiO3 May 2, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP01106F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Michel Deitermann, Takuma Sato, Yannik Haver, Alexander Schnegg, Martin Muhler, Bastian MeiAnaerobic thermal-assisted photocatalytic methanol conversion in the gas phase in the presence of water vapor has been suggested as an interesting […]Michel Deitermann
- Geometries and Stabilities of Chromium doped Nitrogen Clusters: Mass Spectrometry and Density Functional Theory Studies May 2, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP01203H, PaperZaifu Jiang, Peixin Fu, Meicheng Chen, Chen Chen, Bole Chen, Wei Dai, Kewei Ding, Cheng LuMetal-doped nitrogen clusters serve as effective models for elucidating the geometries and electronic properties of nitrogen-rich compounds at the molecular scale. Herein, we have conducted a systematic study of VIB-group...The content of […]Zaifu Jiang
- Strain-induced ferroelectric polarization reversal without undergoing geometric inversion in blue SiSe monolayer May 2, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00558A, PaperYandong Guo, Ruijie Meng, Xueqin Hu, Liyan Lin, Yu-Rong Yang, Mingyu Yang, Yun You, Lanqi Zhang, Yilong Xu, Xiaohong YanFerroelectricity in two-dimensional (2D) systems generally arises from phonons and has been widely investigated. Contrary to it, electronic ferroelectricity in 2D systems has been rarely studied. Using first-principles […]Yandong Guo
- Footprints of atomic-scale features in plasmonic nanoparticles as revealed by Electron Energy Loss Spectroscopy May 2, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP01034E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Mattin Urbieta, Marc Barbry, Peter Koval, Alberto Rivacoba, Daniel Sánchez-Portal, Javier Aizpurua, Nerea ZabalaWe present a first-principles theoretical study of the atomistic footprints in the valence Electron Energy Loss Spectroscopy (EELS) of […]Mattin Urbieta
- Narrowband emission from fully bridged triphenylamine derivatives: Insight into effects of structure modification and pressure May 2, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00906A, PaperQing Zhang, Tao Liu, Yuhua Guo, Yujian Zhang, Chunyan Lv, Yue Zhang, Zexing CaoTriphenylamine derivatives with narrowband emission have drawn growing attention in purely organic thermally activated fluorescence (TADF) materials due to their inspired color purity and flexible molecular design strategy. The combined...The content of this RSS […]Qing Zhang
- Descriptor analysis leading to CO oxidation of 3d metallic atoms/(100)MgO May 2, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00160E, PaperCarlos Alberto Vital Jose, Fernando Buendia Zamudio, Marcela Regina BeltranThe present work deals with a comprehensive computational theoretical study of the molecular CO and O2 adsorption on 3d single atoms (M/MgO(100)). Chemical elements of the 3d row represent an...The content of this RSS Feed (c) The Royal […]Carlos Alberto Vital Jose
- Direct reduction of NO into N2 catalyzed by fullerene-supported rhodium clusters May 2, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP01398K, PaperRuomeng Li, Yake Li, Jian-Zhi Xu, Gao-Lei HouCatalytic conversion of NO has long been a focus of both atmospheric pollution control and diesel vehicle exhaust treatment. Rhodium is one of the most effective metals for catalyzing NO,...The content of this RSS Feed (c) The Royal Society of […]Ruomeng Li
- Contactless analysis of surface passivation and charge transfer at TiO2–Si interface May 2, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00992D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Ramsha Khan, Xiaolong Liu, Ville Vähänissi, Harri Ali-Löytty, Hannu P. Pasanen, Hele Savin, Nikolai V TkachenkoTransition metal oxides are pivotal in enhancing surface passivation and facilitating charge transfer (CT) in silicon based […]Ramsha Khan
- Interplays between transition-metal K-edge XMCD, slight structural distortions and magnetism in a series of trimetallic (CoxNi(1-x))4[Fe(CN)6]3/8 Prussian Blue Analogs. May 2, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D3CP04749K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Adama N'Diaye, Amélie Bordage, Lucie Nataf, François Baudelet, Eric Riviere, Anne BleuzenThe magnetic properties of a series of trimetallic (Co,Ni)Fe Prussian blue analogs (PBA) were investigated by SQUID magnetometry and X-ray Magnetic […]Adama N'Diaye
- Exploring the Structure and Hydrogen Storage Capacity of CeHn0/+ Clusters May 2, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP00354C, PaperH. H. Zhao, Shoujun Huang, X. S. Li, Weiwei Yu, Yiwen Fu, Yu Liu, Haiyan WangThe unique 4f orbitals and abundant electronic energy levels of rare earth elements enable effective doping and modification to enhance hydrogen storage performance, making it an increasingly prominent focus of...The content of […]H. H. Zhao
- Fabrication of Polycrystalline Phosphorus-doped Diamond Electrodes from Red Phosphorus May 2, 2024Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D3CP06018G, PaperTomokiyo Moriguchi, Mai Tomisaki, Susumu Sato, Jin Nakamura, Hideaki Yamada, Yasuaki EinagaPolycrystalline phosphorus-doped diamond was fabricated by the quartz-tube-type microwave plasma-assisted chemical vapor deposition method. Significantly, red phosphorus was used as a source of phosphorous, instead of PH3. Phosphorus-doped diamond electrodes...The content of this RSS Feed (c) […]Tomokiyo Moriguchi
- Elucidating the Degradation Mechanism of the Nerve Agent A-234 by Various Detergents: A Theoretical Investigation May 5, 2024