RSC – Phys. Chem. Chem. Phys. latest articles- Cubic Molecule Anisotropy Impacting Long-range Magnetic Ordering on Magnetic Tunnel Junction-Based Molecular Spintronic Devices (MTJMSD) Tháng 5 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) Tháng 5 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 Tháng 5 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 Tháng 5 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 Tháng 5 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
- Imaging the Photodissociation Dynamics of CO2 in a Low-Energy Region of the 1Δu ←X1Σg+ Absorption Band Tháng 5 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
- Mechanism of glass transition temperature enhancement in multicomponent epoxy resins incorporating triazine rings Tháng 5 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
- Purification impact on structural relaxation phenomena in biopolyesters from tomato peel agro-wastes Tháng 5 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 Tháng 5 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
- On the effects of hyperpolarized water-based dissolution on the solute and solvent 1H NMR spectra of small molecules Tháng 5 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
- Substituent Modulated Adaptive Aromaticity in NHC-Pyrrolyl Cations: A Combined DFT and Machine Learning Study Tháng 5 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
- Pressure-Induced Spin Transition and Emergence of φ Bond in Actinide Sandwich Complexes AnIII(COT)2-/AnIV(COT)2 (An =U, Np, Pu) Tháng 5 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
- Molecular investigation to quantify the translocation of siRNA-NAPA oligomer complexes through lipid membrane Tháng 5 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
- A First-Principles investigation of Bio-Ion-Induced Magnetic Modulation in Defect-Engineered Janus WSSe Monolayers : Toward Quantum Neuromorphic Health Sensing for Brain-Inspired Diagnostics Tháng 5 13, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00609D, PaperSrijita Chakraborty, Mamindla Ramesh, Manish NiranjanThe emulation of synaptic functionality using two-dimensional (2D) quantum materials offers a promising route toward non-invasive, brain-inspired diagnostic technologies. In this work, we employ first-principles density functional theory (DFT) calculations...The content of this RSS Feed (c) The Royal Society of ChemistrySrijita Chakraborty
- CQDs hole transport layer enhanced photocatalytic performance of BiVO₄-based type II heterojunctions for water splitting Tháng 5 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
- Mechanism and pathway of the energy transfer between luminescent silver clusters and Tb3+ or Dy3+ ions in silica-based glass Tháng 5 13, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00716C, PaperL. Yu. Mironov, S. V. Puzyryova, I. E. KolesnikovThe energy transfer between luminescent silver clusters and Tb3+ or Dy3+ ions was studied. The exact pathways of energy transfer were revealed.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of […]L. Yu. Mironov
- A Computational Study of NHC-Catalyzed [3 + 3] Annulation of Enals with Pyrazol-5-amines: Mechanism, Regio-and Stereoselectivities Tháng 5 13, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP01100D, PaperYan Li, Chao Zhao, Zhiqiang ZhangThe reaction between enals and pyrazol-5-amines catalyzed by a chiral NHC was theoretically investigated to understand the mechanisms and origins of regio-and stereoselectivity. The catalytic reaction proceeds via eight steps:...The content of this RSS Feed (c) The Royal Society of ChemistryYan Li
- Tailored Mesoporous Carbons for High-Stability Supercapacitors with Optimized Ion Transport Tháng 5 13, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00137H, PaperTomás Roccolano-Lindberg, Leila María Saleh Medina, María Ana Castro, Angela Torres-Delgado, rusbel coneo-rodriguez, Gabriel Angel Planes, M Paula Longinotti, Lucila Paula Méndez De LeoMesoporous carbons with hierarchical porous architectures were synthesized via the carbonization of resorcinol-formaldehyde resins using mesoporous silica templates of varying pore sizes as templates. […]Tomás Roccolano-Lindberg
- Large thermoelectric effect driven by high-order anharmonicity from synergistic lone-pair electrons and rattling modes in K3Au3Sb2 Tháng 5 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 Tháng 5 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) Tháng 5 17, 2026
