RSC – Phys. Chem. Chem. Phys. latest articles- Thermal Decomposition Mechanism of Energetic Cyclo-pentazolate Salts N2H5N5: A Deep Neural Network Potential Accelerated Molecular Dynamics Study Tháng 3 4, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04773K, PaperJiao Zhang, Caimu Wang, Renyi Li, Danyang Zhang, Yaozhong Liu, Guozhen Sheng, Wei GuoAs a nitrogen-rich metal free energetic salt, N2H5N5 crystal with cyclo-pentazolate anion has been recently synthesized, but its decomposition mechanism is far from clear.In this study, a neural network potential...The content of this RSS […]Jiao Zhang
- Intersystem crossing and spin dynamics of thionated perinones: combined steady state/transient optical and electron paramagnetic resonance spectral analysis Tháng 3 4, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04742K, PaperJieyu Tang, Sveva Linarello, Wenbin Chen, Yuqi Hou, yanran wu, Jianzhang Zhao, Antonio Barbon, ANTONIO TOFFOLETTI, Bernhard Dick, Ming-De LiWe studied the intersystem crossing (ISC) and triplet states of thionated perinones to assess how the thionation of the carbonyl group in a chromophore affects these processes or […]Jieyu Tang
- Disentangling Norrish-type and Rh Catalysed Decomposition of Aldehydes for the Use as CO Donors Tháng 3 4, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03811A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Jasmin Hack, Alina Schmitt, Maik Seemann, Daniel Pech, Tianbai Huang, Robert GeitnerThis study presents a detailed mechanistic investigation of the photocatalytic decomposition of different aldehydes via various Norrish reaction pathways and their […]Jasmin Hack
- Comparative nanomechanical analysis of antibodies and nanobodies against SARS-CoV-2 variants Tháng 3 4, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00556J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Luis Fernando Cofas-Vargas, Gustavo Enrique E. Olivos Ramirez, Siewert J. Marrink, Adolfo B. PomaThe receptor-binding domain (RBD) of the SARS-CoV-2 spike protein is the main target of neutralizing antibodies (Abs) and nanobodies […]Luis Fernando Cofas-Vargas
- SEEBECK EFFECT IN TERNARY IONIC LIQUIDS Tháng 3 4, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04470G, PaperSemen N. Semenov, Martin SchimpfOur previously developed theory of the Seebeck effect for binary highly ionized liquids at steady state1 is expanded here to include dilute ionic liquids containing molecular solvent as a third...The content of this RSS Feed (c) The Royal Society of ChemistrySemen N. Semenov
- Selective decarboxylative dimerization enabled by a supramolecular template on Ag(111) Tháng 3 4, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04431F, PaperHaiwei Wang, Xianfei Xu, Zhaokun Wang, Suya Dai, Xiang Zhang, Zhe Huang, Yongjie Chen, Yucheng Song, Cunfeng Zheng, Zengfu Ou, Yi Ji, Zeying Cai, Hongbing Ji, Jin Li, Zechao Yang, Shenwei ChenTemplated decarboxylative coupling on surfaces with >90% selectivity.To cite this article before page numbers are assigned, […]Haiwei Wang
- Study of nuclear magnetic resonance spectra with the multi-modal multi-level quantum complex exponential least squares algorithm Tháng 3 4, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04124D, PaperAntonio Marquez Romero, Josh J.M. Kirsopp, Giuseppe Buonaiuto, Michal KrompiecWe present a novel application of the multi-modal, multi-level quantum complex exponential least squares (MM-QCELS) algorithm, a state-of-the-art, early fault-tolerant quantum phase estimation (QPE) technique, to the simulation and analysis...The content of this RSS Feed (c) The Royal […]Antonio Marquez Romero
- Structure-making solvation of ferulic acid across protic and aprotic solvents: viscosity experiments, simulations, and implications for antioxidant function Tháng 3 4, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04726A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Renato Tomaš, Olivera Politeo, Milan Vraneš, Moez Guettari, Safija Herenda, Martina PožarSolvent structure-making is an important feature of molecular organization in liquids as it shapes thermodynamic, dynamic and reactive properties.To cite this […]Renato Tomaš
- Noncovalent Chemical Chameleons in Action: Positive Cooperativity of Trifurcated Halogen Bonds in 2I•••I•••Nu Assemblies Tháng 3 4, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04988A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Nadezhda A. Bokach, Vadim Yu. Kukushkin, Rosa Maria Gomila, Antonio FronteraWhile multicenter halogen bonds typically exhibit negative cooperativity in donor-only systems, crystallographic surveys reveal robust hetero-atomic assemblies featuring the 2I••Here we present […]Nadezhda A. Bokach
- The GaN/HfZrCO₂ heterojunction with excellent photoresponse and superior hydrogen evolution reaction Tháng 3 4, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04801J, PaperZhuo Diao, Zhen Cui, Shuang ZhangThis work employs first-principles calculations to investigate the GaN/HfZrCO 2 heterostructure in terms of structural stability, electronic properties, optoelectronic behavior, and mechanical characteristics. Monolayer GaN and HfZrCO 2 are indirect...The content of this RSS Feed (c) The Royal Society of ChemistryZhuo Diao
- Structural and optical responses of molecular solids to swift heavy ion irradiation under high pressures Tháng 3 4, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00307A, Communication Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Jiaxu Liang, Lkhamsuren Bayarjargal, Ioannis Tzifas, Roman Belikov, Lena Wedek, Christopher Schröck, David Merges, Kay-Obbe Voss, Pascal Simon, Christina Trautmann, Maria Eugenia Toimil-Molares, Bjoern WinklerWe investigated the responses of three representative molecular […]Jiaxu Liang
- Near-Zero Poisson's Ratio Monolayer Bismuthene Tháng 3 4, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP05007C, PaperLingling Bai, Runqing Zhang, Huafeng Dong, Huan MaFirst-principles calculations identify monolayer P2/m bismuthine (P2/m-Bi) as a rare 2D material that combines pronounced mechanical anisotropy with a highly tunable electronic structure. This system exhibits strong mechanical anisotropy: uniaxial...The content of this RSS Feed (c) The Royal Society of […]Lingling Bai
- Solvent and pH effects on the ionization potential of bioorganic molecules: A case study of Alanine and Glycine Tháng 3 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04161A, PaperRavi Kumar, Aryya Ghosh, Nayana Parasuram VavalThe ionization potentials (IP) and double ionization potentials (DIP) of the amino acids alanine and glycine have been studied in the gas phase and a polarizable continuum model (PCM) to...The content of this RSS Feed (c) The Royal Society of ChemistryRavi Kumar
- Exponential convergence of the local diabatic representation for nonadiabatic eigenvalue problems Tháng 3 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03524D, PaperMo Sha, Bing GuThe discrete variable local diabatic representation (LDR) provides a divergence-free framework for exact conical intersection dynamics simulation. In this work, we investigate the convergence with respect to the number of...The content of this RSS Feed (c) The Royal Society of ChemistryMo Sha
- Sources of non-Arrhenius electron transport in bacterial nanowires Tháng 3 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04984A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Kiriko Terai, Peng Zhang, David N BeratanElectron transport in biological redox chains typically follows an Arrhenius law, with rates and conductivities that increase with temperature. Surprisingly, bacterial nanowires show anti-Arrhenius transport. We […]Kiriko Terai
- Machine Learning for Accelerated Prediction of Size Distributions of Spherical Nanoparticles from Small-Angle X-ray Scattering Tháng 3 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04166J, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Qiaoyu Guo, Fei Xie, Zhe Sun, Xuechen Jiao, Wancheng YuSmall-angle X-ray scattering (SAXS) is widely used for characterizing the particle size distribution (PSD) at the mesoscale. Conventional extraction of PSD from SAXS […]Qiaoyu Guo
- Enhanced conductivity in Mo- and W-doped Bi4Nd6O15-type structure compounds Tháng 3 3, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04661K, PaperEkaterina I. Orlova, Egor D. Baldin, Elena P. Kharitonova, Nikolay V. Lyskov, Vasiliy O. Yapaskurt, Valentina I. VoronkovaEnhanced conductivity in Mo- and W-doped Bi2O3-related ionic conductors.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) […]Ekaterina I. Orlova
- Investigation of topological nodal line phonons in rhenium-based alkali metal oxides (AReO 4 ; A = Na, K, Rb) using first principle methods Tháng 3 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04188K, PaperMaddileti Sathani , Aiswarya T, Ganapathy Vaitheeswaran, Alfonso Munoz, Daniel Errandonea, Brendan J. KennedyTopological phonons in spinless systems are gaining wide interest, as their symmetry-protected stability not only ensures persistence in crystalline materials but also opens avenues for novel applications in energy transport...The content of this RSS […]Maddileti Sathani
- Effects of hydrogen-bonding properties of formamide on complex formation with zinc(II) ion in ionic liquid [C2mIm][TFSA] Tháng 3 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04085J, PaperMikio Maseda, Toshiyuki TakamukuIn bis(trifluoromethylsulfonyl)amide (TFSA−)-based ionic liquid (IL), 1-ethyl-3-methylimidazolium TFSA− ([C2mIm][TFSA]), the complex formation of zinc(II) ion (Zn2+) with molecular liquid (ML) of formamide (FA) has been observed using 1H, 13C, and...The content of this RSS Feed (c) The Royal Society of ChemistryMikio Maseda
- Development of conductive PVA polymer using Co(II)Li(I)-enriched metallohydrogel filler for soft electrochemical applications Tháng 3 3, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03649F, CommunicationBharat Kumar Sahu, Gaurav Tiwari, Sakshi Tiwari, Mrigendra DubeyA Li+ -enriched Co2+ containing conductive STL-Co metallohydrogel (2% w/v) has been synthesized with an objective to engineer a PVA polymer- metallohydrogel composite for the fabrication of soft electrochemical devices....The content of this RSS Feed (c) The Royal Society […]Bharat Kumar Sahu
- Thermal Decomposition Mechanism of Energetic Cyclo-pentazolate Salts N2H5N5: A Deep Neural Network Potential Accelerated Molecular Dynamics Study Tháng 3 4, 2026
