RSC – Phys. Chem. Chem. Phys. latest articles- Cubic Molecule Anisotropy Impacting Long-range Magnetic Ordering on Magnetic Tunnel Junction-Based Molecular Spintronic Devices (MTJMSD) May 17, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04692K, PaperErwan Peigney, C D'angelo, Pawan TyagiThis study investigates how molecular anisotropy influences the switchability of magnetic tunnel junction molecular spintronic devices (MTJMSDs). This theoretical study provides insights about experimentally observed >900% conductance increase at room...The content of this RSS Feed (c) The Royal Society of ChemistryErwan Peigney
- Electric field-induced suppression of orbital-resolved electronic thermal conductivity in monolayer honeycomb borophene oxide (h-B2O) May 17, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04102C, PaperFarid Mohammadi, Kavoos Mirabbaszadeh, Houshyar NoshadIn the expanding landscape of two-dimensional (2D) materials, the investigation of systems beyond graphene is considered essential for the advancement of next-generation electronic and thermoelectric technologies. Monolayer honeycomb borophene oxide...The content of this RSS Feed (c) The Royal Society of ChemistryFarid Mohammadi
- Polyol-based deep eutectic solvents: betaine versus choline chloride May 17, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00104A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Gabriel Teixeira, Dinis O. Abranches, Gangqiang Yu, Christoph Held, Luís M. N. B. F. Santos, Olga Ferreira, João A. P. CoutinhoThis work investigates the potential of betaine as a substitute for choline […]Gabriel Teixeira
- Computer-aided kinetic network modeling of orthoester metathesis May 17, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00391E, PaperClaire Muzyka, Diana V. Silva-Brenes, Jean-Christophe M. MonbaliuA data-driven workflow analyzes complex dynamic covalent exchanges by applying computer-aided kinetic modeling directly to raw NMR data, mapping multi-species networks without prior identification of all intermediates.To cite this article before page numbers are assigned, use the DOI form of […]Claire Muzyka
- Dispersion-Driven Interphase Engineering and Quantitative Stress Transfer in Chemically Inert PTFE/MWCNT Nanocomposites May 17, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00808A, PaperG Sundaravadivel, R Jeya Raj, S. RajivInterphase engineering in chemically inert polymer nanocomposites remains fundamentally unresolved due to the difficulty of decoupling physical confinement effects from chemical functionalization. Here, we establish a quantitative dispersion–interphase–structure framework using...The content of this RSS Feed (c) The Royal Society of ChemistryG Sundaravadivel
- From Illumination to Prediction: A Kinetic Model for Photoredox Catalytic Activity May 17, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00976J, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Ádám Madarász, Péter Pál Fehér, András StirlingPhotocatalysis is a powerful tool in synthesis, although the key factors that determine its performance are not fully understood. We present a kinetic model for evaluating […]Ádám Madarász
- Imaging the Photodissociation Dynamics of CO2 in a Low-Energy Region of the 1Δu ←X1Σg+ Absorption Band May 15, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01168C, Paperguoqing ding, Jing Li, Xinlong Sun, Zefeng Hua, Xinyan Yang, Zhengbo Qin, Yaxiong Wei, Xinsheng Xu, Xianfeng Zheng, Zhichao Chen, Xingan Wang, Zhong-Fa Sun, David H ParkerCarbon dioxide (CO₂) photodissociation dynamics in a low-energy region of the ¹Δu ←X¹Σg⁺ absorption band (149.55-160.55 nm) is investigated using velocity […]guoqing ding
- Purification impact on structural relaxation phenomena in biopolyesters from tomato peel agro-wastes May 14, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04599A, PaperJules Trubert, Laurent Delbreilh, Bénédicte Bakan, Denis Lourdin, Allisson Saiter-FourcinThis study investigates the effects of cross-linking on the microstructure and relaxation dynamics of biopolyesters synthesized from monomers presenting different degrees of purification.To cite this article before page numbers are assigned, use the DOI form of citation above.The […]Jules Trubert
- Y@Cu15: a novel spherical aromatic 18-ce bare superatomic molecular cluster May 14, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00667A, PaperPeter L. Rodríguez-Kessler, Alvaro Muñoz-CastroFinding prototypical species that expand the structural and electronic features of molecular clusters is of interest for expanding the understanding of well-defined structures with particular stability.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of […]Peter L. Rodríguez-Kessler
- Substituent Modulated Adaptive Aromaticity in NHC-Pyrrolyl Cations: A Combined DFT and Machine Learning Study May 14, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00728G, PaperSohail H. Dar, Jun ZhuThe stabilization of 4π-electron systems remains a fundamental challenge in chemistry, stemming from their intrinsic antiaromaticity and thermodynamic instability as dictated by Hückel’s rule. A recent experimental study has demonstrated...The content of this RSS Feed (c) The Royal Society of ChemistrySohail H. Dar
- Molecular investigation to quantify the translocation of siRNA-NAPA oligomer complexes through lipid membrane May 14, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00760K, CommunicationDesh Deepak Yadav, Debdip Bhandary, Pradip PaikMolecular dynamics and umbrella sampling were employed to investigate the translocation of siRNA–NAPA oligomer complexes across a POPC membrane, revealing a high energy barrier (63–95 kcal/mol) accompanied by significant membrane...The content of this RSS Feed (c) The Royal Society of ChemistryDesh Deepak Yadav
- Pressure-Induced Spin Transition and Emergence of φ Bond in Actinide Sandwich Complexes AnIII(COT)2-/AnIV(COT)2 (An =U, Np, Pu) May 14, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00460A, PaperXiaocheng Xu, Chengliang XiaoPressure can modulate the bonding properties of actinide compounds, enabling the formation of ϕ-type bonds through pressure-enhanced metal-ligand orbital interactions. Using relativistic density functional theory (DFT) calculations combined with bonding...The content of this RSS Feed (c) The Royal Society of ChemistryXiaocheng Xu
- On the effects of hyperpolarized water-based dissolution on the solute and solvent 1H NMR spectra of small molecules May 14, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00956E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Dmitrii Aleshin, Korin Butbul, Itai Hahamy, Daniel Abergel, Lucio FrydmanThe massive magnetization arising from water hyperpolarized by dissolution DNP generates a strong radiation damping field that behaves like an RF pulse, changing […]Dmitrii Aleshin
- Mechanism of glass transition temperature enhancement in multicomponent epoxy resins incorporating triazine rings May 14, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP01039C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Yuuki Kinugawa, Yoshiaki Kawagoe, Keigo Matsumoto, Masashi Ohno, Shoko Mishima, Takahiko Kawai, Tomonaga OkabeSynchrotron analysis and molecular simulations revealed that introducing triazine rings enhances the thermal stability of epoxy resins through strengthened […]Yuuki Kinugawa
- Research on WO3/BiVO4@FTO Composite as an Efficient Catalyst for Organic Pollutant Degradation, Including its Structure and Photoelectrocatalytic Performance May 13, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00946H, PaperYinan Li, Lin Liu, Xiaoli Han, Jiaxuan Zhang, Zhenhan Zhang, Qiange Fang, Xuan WangThis study aims to develop a highly efficient photoelectrocatalytic material for the degradation of the organic pollutant Rhodamine B (RhB). We successfully fabricated a WO3/BiVO4@FTO composite material using a simple...The content of this RSS […]Yinan Li
- The Entropic Role of Vacancy Defects in Governing Glass Formation within Zeolitic Imidazolate Frameworks May 13, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00003G, PaperZhongyong Zhang, Bin Liu, Shuqing Fang, Wei Li, Zuhao Shi, Neng LiVacancy defects between metal nodes and organic ligands significantly influence glassy formation of Zeolitic Imidazolate Frameworks (ZIF), but their atomicscale governing mechanisms remain unclear. In this work, we establish that...The content of this RSS Feed (c) […]Zhongyong Zhang
- Electronic, topological, and magneto-optical properties of NiFeMnSn: a first-principles study May 13, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04653J, PaperT. Arockia Oliver Raja, C. V. Anusree, G. Vaitheeswaran, M. Manivel Raja, V. KanchanaWe present a detailed first-principles study of the electronic, topological, and magneto-optical properties of the quaternary Heusler compound NiFeMnSn.To cite this article before page numbers are assigned, use the DOI form of citation above.The […]T. Arockia Oliver Raja
- CQDs hole transport layer enhanced photocatalytic performance of BiVO₄-based type II heterojunctions for water splitting May 13, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00952B, PaperBin Wang, Guangxin He, Yan Wang, Nieyou Lin, ZiHan Chen, Jie Li, Zhengbo JiaoBismuth vanadate (BiVO4) has emerged as a highly competitive photoanode candidate for photoelectrocatalytic water splitting. Nevertheless, its practical application is severely hindered by critical drawbacks, including serious surface recombination of...The content of this RSS […]Bin Wang
- Large thermoelectric effect driven by high-order anharmonicity from synergistic lone-pair electrons and rattling modes in K3Au3Sb2 May 13, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04931H, PaperYibo Gao, Ting Zhao, Min Li, Hui WangUsing first-principles calculations, self-consistent phonon theory and Boltzmann transport equation, we investigate the effect of high-order anharmonicity on the thermal transport and thermoelectric properties of K3Au3Sb2. Through examination of atomic...The content of this RSS Feed (c) The Royal Society of […]Yibo Gao
- On the D2/H2 Adsorption Selectivity of Sodium Decorated Polycyclic Aromatic Hydrocarbons. I. Accurate Modeling Approaches and Low Pressure Selectivity May 13, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00873A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Massimo Mella, Esther García-Arroyo, Marta Isabel Hernández, Massimiliano Bartolomei, José Campos-MartínezIn the search for an economical approach to separate deuterium and protium isotopes, we have theoretically investigated the equilibrium adsorption of these […]Massimo Mella
- Cubic Molecule Anisotropy Impacting Long-range Magnetic Ordering on Magnetic Tunnel Junction-Based Molecular Spintronic Devices (MTJMSD) May 17, 2026
