RSC – Phys. Chem. Chem. Phys. latest articles
- Proton Transport in Liquid Phosphoric Acid: The Role of Nuclear Quantum Effects Revealed by Neural Network Potential February 11, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04195J, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Pei Liu, Wei Li, Shuhua LiPure phosphoric acid exhibits high proton conductivity and is widely used in modern industry. However, its proton transport (PT) mechanism remains less understood compared to that of […]Pei Liu
- Correction: Symmetry-breaking charge transfer and intersystem crossing in copper phthalocyanine thin films February 11, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP90033F, Correction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Esther del Pino Rosendo, Okan Yildiz, Wojciech Pisula, Tomasz Marszalek, Paul W. M. Blom, Charusheela RamananTo cite this article before page numbers are assigned, use the DOI form of citation above.The content […]Esther del Pino Rosendo
- Single-Chirality Single-Wall Carbon Nanotubes for Electrochemical Biosensing February 11, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04206A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Ju-Yeon Seo, Bahar Mostafiz, Xiaomin Tu, Constantine Yuri Khripin, Ming Zheng, Han Li, Emilia PeltolaSingle-wall carbon nanotubes (SWCNTs) exhibit versatile optoelectronic properties closely linked to their structural characteristics, such as chiral angles […]Ju-Yeon Seo
- Ferrocene derivatives and aniline copolymers with tunable magnetoresistance and dielectric properties February 11, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04612A, PaperHuiyan Ren, Hongbo GuInspired by the electron-rich characteristics of ferrocene (Fc), we have strategically integrated this compound into polyaniline (PANI), aiming to modulate the magnetoresistance (MR) and dielectric properties of PANI. The copolymers...The content of this RSS Feed (c) The Royal Society of ChemistryHuiyan Ren
- A new approach to a first order irreversible homogeneous chemical reaction followed by an electrochemical process: theory, simulation and application February 11, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04092A, PaperRafael Alessandro Lima Chioquetti, Raphael Prata Bacil, Silvia SerranoChronoamperometric profiles were derived for systems in which an irreversible, homogeneous chemical reaction generates an electroactive species that readily reacts at the surface of a planar electrode. From the resulting...The content of this RSS Feed (c) The Royal Society […]Rafael Alessandro Lima Chioquetti
- Aromatic Trails. Persistence and Interplay Between Linked Spherical Aromatic Dicarboranes in Dimer to Hexamer Linear Arrays February 10, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03930K, PaperAlvaro Muñoz-CastroThe consecutive crack-link between well-defined building blocks is a plausible strategy in developing molecularly conceived materials. Here, we evaluate the resulting behavior of dimer to hexamer linear arrays based on...The content of this RSS Feed (c) The Royal Society of ChemistryAlvaro Muñoz-Castro
- Temperature and concentration dependence of the ionic charge transfer between solid and liquid Li+-electrolytes -- The systems LLZO:Ta/LiPF6-EC-DMC, LATP/LiPF6-EC-DMC and LLZO:Ta/LiBOB-DME-THF February 10, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04738A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Tobias Wekking, Martin Finsterbusch, C. KorteThe kinetics of the electrochemically driven lithium ion (Li+) transfer from a liquid Li+ electrolyte to a solid (ceramic) Li+ electrolyte is investigated. A DC polarisation is […]Tobias Wekking
- Energy Decomposition Analysis for excited states: An Extension based on TDDFT February 10, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04207G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Florian Kreuter, Ralf Tonner-ZechTo enhance the understanding of photochemical reactivity and its mechanisms, it is essential to analyze bonding interactions in excited-state reactions. Such insights can aid in optimizing these reactions. This […]Florian Kreuter
- The effect of Electron doping in non magnetic YH3 Leading to Room Temperature Ferromagnetism and Flat Band: Insights from Density functional theory February 10, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03859B, PaperPratap Mane, Ravi Kumar Trivedi, Parthasarathy Velusamy, Brahmananda ChakrabortyHere, we present the induced room temperature d0ferromagnetism for YH3 doped with B (2 µB per defect magnetic moment) with the aid of Density Functional Theory (DFT) simulations. The prediction...The content of this RSS Feed (c) The Royal Society […]Pratap Mane
- Self-powered photodetector of GaN/Sc2CCl2 heterojunction with high carrier mobility and polarization sensitivity February 10, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP04162C, PaperGuoqing Zhang, Zhen Cui, Aming Song, Shuang Zhang, Lu WangGaN/Sc2CCl2 heterojunction carrier mobility reaches up to 5670 cm2 V−1 s−1 and photocurrent reaches up to 12.78 a02 per photon.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this […]Guoqing Zhang
- Molecular dynamics simulation on the role of CL5D in accelerating the product dissociation of SIRT6 February 10, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP03870C, PaperHao Rao, Ting Yang, Yue Wang, Junwen Fei, Li-Hua Bie, Jun GaoCL5D accelerates the dissociation of SIRT6 products, with the 9-mer peptide dissociating first, followed by ADPr.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed […]Hao Rao
- Effect of Doping on Anti-Phase Boundaries and Magnetic Properties of D03 Structure in High Silicon Steel: First-Principles Insights February 10, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04178J, PaperMeng Sun, Linxian Li, Hongyu Song, Shuai Tang, Qing Peng, Guichang Shen, Tianwei Xie, Fengliang Tan, Zhen-Yu LiuThe D03 ordered structure is crucial for the room-temperature plasticity of high silicon steel. The formation of anti-phase boundaries (APBs) due to dislocation movement in the ordered structures hinders subsequent...The […]Meng Sun
- pH-dependent reactivity of water at MgO(100) and MgO(111) surfaces February 10, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP04223A, PaperNarendra M. Adhikari, Piotr Zarzycki, Zheming Wang, Kevin M. RossovSFG spectroscopy shows that water dipole reorientation occurs at the interface due to the charge reversal at the MgO(100) and (111) surfaces at the pH above and below PZC ∼ pH 12.To cite this article before page numbers […]Narendra M. Adhikari
- In2F2 monolayer: a new class of two-dimensional materials with negative Poisson's ratio and topological phase February 10, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP04871G, PaperShahram Yalameha, Javad Zahmatkesh, Fatemeh Zamanian, Zahra NourbakhshIn2F2 monolayer: DFT reveals auxetic (NPR) and topological insulator properties. Stable, with low work function and anisotropic optical absorption.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) […]Shahram Yalameha
- Evidence for Near-Superionic Conductivity in the Li3BS3 Electrolyte and Insights on the Lithium Orthothioborate Transport Mechanisms February 10, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP03771E, PaperAarya Riasati, Tridip Das, William A. Goddard IIIIn developing battery technology toward Li anode systems rather than Li ion, it has become necessary to discover superior ionic conductors for solid-state electrolyte batteries. Li3BS3 is among these superior...The content of this RSS Feed (c) The Royal Society of […]Aarya Riasati
- Insight into the Thermo-responsive Phase Behavior of P1 Domain of Alpha-Synuclein using Atomistic Simulations February 10, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04292A, PaperSanchari Chakraborty, Mithun BiswasBiomolecular condensate formation driven by intrinsically disordered proteins (IDPs) is regulated by interaction between various domains of the protein. Such condensates are implicated in various neurodegenerative diseases. The presynaptic intrinsically...The content of this RSS Feed (c) The Royal Society of ChemistrySanchari Chakraborty
- Puppeteering the Reactivity of Frustrated Lewis Pairs toward CO2 via Coordination Dichotomy in Bridging Units February 10, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D5CP00020C, CommunicationMohmmad Faizan, Ravinder Pawaro-Carborane can be regarded as one of the most versatile bridging units for intramolecular frustrated Lewis pairs (IFLPs) due to the coordination dichotomy of the cage. The acidity and basicity...The content of this RSS Feed (c) The Royal Society of ChemistryMohmmad Faizan
- On the Stability Constants of Metal-Nitrate Complexes in Aqueous Solutions February 10, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04295F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Mohammadhasan (Hadi) Dinpajooh, Greta L Hightower, Richard E Overstreet, Lori A Metz, Neil Henson, Niranjan Govind, Andrew Ritzmann, Nicolas E UhnakStability constants of simple reactions involving addition of the NO3- ion to […]Mohammadhasan (Hadi) Dinpajooh
- Using an aromatic linker to optimize charge-resonance states, photodimerization and reversibility in covalent anthracene dimers February 10, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP04022H, PaperKevin Lam, Robert J. Dillon, Abel Carreras, Tomohiko Nishiuchi, Takashi Kubo, Rabih O Al-Kaysi, David Casanova, Christopher J. BardeenThe intramolecular [4+4] photodimerization of anthracene chromophores in covalent assemblies can be harnessed to create negative photochromic systems. This paper reports the characterization of the photophysical and photochemical properties of […]Kevin Lam
- Structure effect of the bipyrazol derivatives on corrosion inhibition of mild steel in 1M HCl: Weight loss, electrochemical measurements, XPS/SEM surface analysis, DFT and MC simulation February 10, 2025Phys. Chem. Chem. Phys., 2024, Accepted ManuscriptDOI: 10.1039/D4CP02946A, PaperN. Setti, A. Barrahi, M. Maatallah, Y. Kaddouri, R. Touzani, Abdelkader Zarrouk, A. Dafali, Burak Dikici, Khalid Karrouchi, Hatem A. AbuelizzThe inhibitory study of 4-(bis((1H-pyrazol-1-yl) methyl) amino) phenol (2PzH) and 4-(bis(3,5-dimethyl-1H-pyrazol-3-ylmethyl)amino] phenol (2PzMe) on mild steel (M-S) corrosion in 1M HClaggressive medium was conducted via, electrochemical techniques, […]N. Setti
- Proton Transport in Liquid Phosphoric Acid: The Role of Nuclear Quantum Effects Revealed by Neural Network Potential February 11, 2025