RSC – Phys. Chem. Chem. Phys. latest articles- Energetic, Geometric, Electronic and Magnetic Properties of Transition Metal Substituted Binary CAs3 Dirac Monolayer February 12, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04296H, PaperAmrendra Kumar, Muthu Vallinayagam, G. Tejaswini, Anjana E Sudheer, Rajeev Dutt, Matthias Zschornak, D. Murali, Chinnathambi KamalTwo-dimensional magnetic materials have recently emerged as promising candidates for, spintronics, optoelectronics, and next-generation sensing technologies. Magnetic doping of Dirac semimetals breaks time-reversal symmetry, thereby inducing anomalous transport phenomena. Using...The content […]Amrendra Kumar
- From High Loading to High Activity: Unraveling the Correlation in High-Performance Single-Atom Catalysts Design February 12, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00014B, PaperDegao Zhang, Qian Lin, Yi Zhang, Li-Yan Xie, Guangjun Nan, Da-Wei FuSingle-atom catalysts (SACs) have shown great promise for electrocatalytic applications such as the oxygen evolution reaction (OER). However, the high surface free energy of the isolated metal sites in SACs...The content of this RSS Feed (c) […]Degao Zhang
- Unveiling TP5 dual binding mechanism and structure-based search for potential dual inhibitors of Tubulin and PD-L1 February 12, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04380H, PaperConstanza Galaz-Araya, Osvaldo Yáñez, Manuel Isaías Osorio, Fernanda I. Saldívar-González, Matías Zúñiga-BustosThe dual inhibition of microtubule dynamics and immune checkpoint signaling represents a promising strategy in cancer therapy by simultaneously disrupting cell proliferation and immune evasion. Both αβ-tubulin and dimeric PD-L1...The content of this RSS Feed (c) […]Constanza Galaz-Araya
- Mechanism of molecular conductance enhanced via the D-A effect February 12, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00130K, CommunicationWei Feng, Tianjiao Hou, Xuerui Li, Wenjie Du, Yunchuan Li, Zhiye WangDonor-acceptor (D-A) molecular architecture is widely employed in the design of organic semiconductors; however, its charge transport characteristics at the single-molecule level remain rarely explored. To elucidate the intrinsic mechanism,...The content of this RSS Feed (c) […]Wei Feng
- Electron recollisional excitation of OCS+ in phase-locked ω + 2ω intense laser fields February 12, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04819B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Tomoyuki Endo, Tomohito Otobe, Ryuji ItakuraPhotoelectron-photoion coincidence momentum imaging has been performed to investigate excitation processes on dissociative ionization of OCS, OCS → OCS+ + e- → OC + S+ + e-, […]Tomoyuki Endo
- Molecular simulations of the thermal conductivity of liquid water using the TIP4P/Ice and TIP4P/2005 models February 12, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04643B, PaperDongliang JinRelying on the Green-Kubo linear response theory, the equilibrium molecular dynamics simulations are performed to estimate the thermal conductivity of liquid water. First, using two rigid TIP4P-like water models, the...The content of this RSS Feed (c) The Royal Society of ChemistryDongliang Jin
- First-principles predictions of the diversity in the atomic structures and electronic properties of the reconstructed Si(111)-7 × 7 surface February 12, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04396D, PaperYuke Song, Shifang Li, Peize Lin, Jin Li, Tao Ouyang, Chao Tang, Chaoyu HeFirst-principles calculations reveal diverse DAS-like reconstructions on Si(111)-7 × 7 with varied electronic properties, including a ferromagnetic semiconducting phase.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of […]Yuke Song
- Effect of Urea as a Chaotropic Agent on Self-Association of Organic Molecules in Aqueous Flow Batteries February 12, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03782D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Mahsa Shahsavan, Cedrik Wiberg, Aapo Poskela, Eduardo Martínez González, Pekka PeljoThis paper investigates the effect of a chaotropic agent, urea, on the aggregation of promising candidates for aqueous organic flow batteries, specifically […]Mahsa Shahsavan
- Accurate relativistic density functional calculations for the solid-state of metallic francium February 12, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04548G, PaperAndres Robles-Navarro, Peter SchwerdtfegerBulk properties of the heaviest known Group 1 element francium are investigated by using density functional theory within the projector augmented wave method including relativistic corrections as well as zero-point vibrational effects.To cite this article before page numbers are assigned, use the DOI form […]Andres Robles-Navarro
- An–Imidophosphorane (An = U–Pu) Bond Covalency and Proton-Coupled Electron Transfer Thermodynamics Driven by Orbital Energy Matching February 12, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00281A, PaperChad Michael Studvick, Sourav Dey, Kaitlyn S. Engle, Julie Niklas, Jonah W. Sprosty, Henry Storms La Pierre, Ivan A. PopovA series of mid-actinide (An = U–Pu) tetrahomoleptic complexes supported by highly electron-donating imidophosphorane ligands, NPC ([NPtBu(pyrr)2]−, where tBu = C(CH3)3; pyrr = pyrrolidinyl = N(C4H8)), are systematically […]Chad Michael Studvick
- Sum-frequency vibrational spectroscopy of water at interfaces February 11, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04891E, PaperRen-Hui Zheng, Yinjia Chen, Zhiyan Liu, Hengyue Zhang, Wen-Mei WeiCombining neural network-based molecular dynamics simulations and quantum chemistry computations, we study sum-frequency vibrational spectroscopy (SFVS) of interfacial water. Using a genetic algorithm, we establish the relationships between the OH...The content of this RSS Feed (c) The Royal […]Ren-Hui Zheng
- Unveiling the Role of Non-Structural Supramolecular Water Assisted Coupling of Pyrroles and Isocyanates to Amidopyrroles February 11, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP01713K, PaperSanat Kumar Mahapatra, Bijoy Ghosh, Lisa RoyDFT calculations uncovered the crucial role of non-structural water molecules trapped inside the cavity of a self-assembled hexameric-resorcinarene capsule and facilitating the reaction of N-methylpyrrole and phenyl isocyanate to generate...The content of this RSS Feed (c) The Royal Society of ChemistrySanat Kumar Mahapatra
- Anatomy of the Substituent Effect in Complex N-heterocycles February 11, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03761A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Pawel A Wieczorkiewicz, Tadeusz M Krygowski, Halina SzatylowiczThe substituent effect in heterocyclic compounds is a critical concept in chemistry, influencing the properties and reactivity of these molecules. In simple systems, like benzene […]Pawel A Wieczorkiewicz
- The characteristic function method in surface diffusion February 11, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04053A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Salvador Miret-Artes, Elena Esther TorresIn surface diffusion, one of the key observables is the so-called intermediate scattering function which is measured directly from the surface technique called Helium spin echo. This function […]Salvador Miret-Artes
- A rigorous adiabatic approach to ultracold atom–molecule collisions in a magnetic field February 11, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04620C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Nathan S. Prins, Timur V. TscherbulWe extend the rigorous adiabatic coupled-channel formalism to ultracold nonreactive atom–molecule collisions in the presence of an external magnetic field.To cite this article before page numbers are […]Nathan S. Prins
- Hydrogen-bonding modulation of RNA versus DNA hairpin folding pathways February 11, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04294A, PaperYong-Qi Ke, Li-Qing TaoThe ribose 2′-hydroxyl (2′-OH) group is a key chemical feature distinguishing RNA from DNA, yet its precise role in RNA tetraloop folding dynamics remains unclear.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS […]Yong-Qi Ke
- Correction: Kinetics of the mechanically induced ibuprofen–nicotinamide co-crystal formation by in situ X-ray diffraction February 11, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP90028C, Correction Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Lucia Casali, Maria Carta, Adam A. L. Michalchuk, Francesco Delogu, Franziska EmmerlingTo cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed […]Lucia Casali
- Enzymatic activation complex formation induced by crowding stress February 11, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03239C, PaperLalita Shahu, Dedunu S. Senarathne, Sandipan Saha, H. Peter LuCalmodulin (CaM), a calcium-sensing protein, regulates several important biological signaling pathways, including the catalytic production of nitric oxide (NO) by the nitric oxide synthase (NOS) enzyme.To cite this article before page numbers are assigned, use the DOI form […]Lalita Shahu
- The direct-current and alternating-current transport properties of hydrogenated bilayer β12- and χ3-borophenes February 11, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04619J, PaperLijuan Zhang, Xinyi Li, Zhi Yang, Li-Chun Xu, Lin Xue, Ruiping Liu, Xuguang LiuUsing density functional theory and the non-equilibrium Green’s function method, we investigated the structures, electronic properties, direct-current (DC) and alternating-current (AC) transport properties of two-dimensional (2D) hydrogenated bilayer (BL) β12-...The content of this RSS […]Lijuan Zhang
- Moiré-Pattern-Assisted Thermoelectric Enhancement in Tungsten Diselenide Bilayer February 11, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04805B, PaperNaveen Kumar, Soumya Mondal, Ayan DattaTwo-dimensional transition metal dichalcogenides (TMDs) have emerged as promising material for thermoelectric applications due to their tunable electron and phonon transport properties. In this work, we investigate the thermoelectric performance...The content of this RSS Feed (c) The Royal Society of ChemistryNaveen Kumar
- Energetic, Geometric, Electronic and Magnetic Properties of Transition Metal Substituted Binary CAs3 Dirac Monolayer February 12, 2026
