RSC – Phys. Chem. Chem. Phys. latest articles- Quantum-Embedded Equation-of-Motion Coupled-Cluster Approach to Single-Atom Magnets on Surfaces June 25, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01059D, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Maristella Alessio, Tobias Schäfer, Thomas Christian Jagau, Andreas GrüneisWe investigate electronic states and magnetic properties of transition-metal atoms on surfaces using projection-based density embedding that combines equation-of-motion coupled-cluster singles and doubles (EOM-CCSD) […]Maristella Alessio
- Heterogeneous microstructures and dynamics of the Li-ion electrolyte with a fluorinated additive solvent from molecular dynamics simulations June 25, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D4CP04811C, PaperRitesh G. Nayak, Bhabani S. MallikElectrolytes diluted with fluorinated solvents exhibit potential qualities for improved Li-ion battery performance.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of ChemistryRitesh G. Nayak
- N-Butanol Induced Structural Transformation of Block Copolymers June 25, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01714A, PaperXuan Yue, Xiying Fu, Feibo Li, Aifeng LiuPolymer particles with precisely controlled shapes and internal architectures have garnered significant attention owing to their unique physical properties and diverse potential applications. In this study, we present a systematic...The content of this RSS Feed (c) The Royal Society of […]Xuan Yue
- Detection and quantification of hydroperoxides and radicals within stabilized cool flames by means of SVUV-PEPICO spectroscopy June 25, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP00887E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Sébastien Batut, Laure Pillier, Jérémy Bourgalais, Thomas Panaget, Pascal Demaux, Olivier Herbinet, Frédérique Battin-Leclerc, Gustavo Adolfo Garcia, Laurent Nahon, Guillaume VanhoveThe novel coupling of a stagnation plate burner and the SAPHIRS instrument […]Sébastien Batut
- Ground-up generation of periodic slab models of dehydroxylated amorphous silica of varying roughness June 25, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01570G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Mas P. Klein, Evgeny A Pidko, Alexander A. KolganovSimulation and systematic analysis of the surfaces of amorphous materials is a challenge for computa-tional chemistry. For example, silica has found widespread industrial use […]Mas P. Klein
- Energy partitioning in H2 formation on interstellar carbonaceous grains. Insights from ab initio molecular dynamics simulations June 25, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01585E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Léana Jubert, Berta Martínez-Bachs, Gerard Pareras, Albert RimolaMolecular hydrogen (H2) stands as the most abundant molecule within the interstellar medium (ISM), primarily originating from the coupling of two H atoms on the […]Léana Jubert
- Incoherent tunneling surface diffusion June 25, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01104C, Communication Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Salvador Miret-Artes, Elena Esther TorresIn this work, incoherent tunneling surface diffusion is analyzed by means of the stochastic wave function (SWF) method within the Lindblad formalism. Previous calculations based on the transition […]Salvador Miret-Artes
- The destruction of CH+ with atomic hydrogen at low temperature understood: a non-adiabatic dynamical study† June 25, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01718A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Pablo del Mazo-Sevillano, Rafael A. Jara-Toro, Octavio Roncero, Alfredo Aguado, François LiqueCarbon hydrides play a crucial role in the formation of complex organic molecules in highly UV illuminated regions of the interstellar […]Pablo del Mazo-Sevillano
- Hydrogen-Bond-Assisted Conformational Selection of Picaridin in the Gas Phase June 25, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02108A, PaperOtger Crehuet, Andrea Vázquez, Francisco Jose Basterretxea, Pablo Pinacho, Emilio J. CocineroUnderstanding the intrinsic shape of bioactive molecules such as picaridin is key to elucidating their mode of action. In this work, we characterize the gas-phase conformational landscape of picaridin, a...The content of this RSS Feed (c) […]Otger Crehuet
- Tuning the electronic properties of WS2/Sc2C heterostructures via surface functionalization: a first-principles study June 24, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01402F, PaperYulin Bu, Mengtao SunSurface functionalization: After H functionalization, the metallic WS2/Sc2C heterostructure becomes an indirect semiconductor with a 0.49 eV bandgap; F functionalization leads to a 0.29 eV indirect bandgap.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of […]Yulin Bu
- Photocurrent as a new lens for probing low-dimensional topological materials June 24, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP00529A, Review ArticleJingyang Peng, Yuanqi Xiu, Aizhu WangSchematic illustrations of electronic band structures in different solid-state materials, highlighting topological materials with nontrivial band topology and protected surface states.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed […]Jingyang Peng
- A tailored high-nickel cobalt-free Na-doped LiNi0.9Mn0.06Al0.04O2 cathode for superior lithium storage June 24, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01623A, PaperXiaoyi Hou, Xi Wu, Leilei Hu, Haozhe Wu, Yibo Zhang, Liang Zhao, Jiatai WangTo meet the growing demands of the electric vehicle market, it is urgent to search for high-nickel cobalt-free layered cathodes for lithium-ion batteries (LIBs) to boost electrochemical energy storage.To cite this article before page […]Xiaoyi Hou
- Unleashing plasmonic hot carriers in a matchstick-shaped heterostructure June 24, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01483B, PaperJunais Habeeb MokkathThe dynamics of hot carriers at the interface between plasmonic nanostructures and semiconductor quantum dots presents an innovative way for modulating light–matter interactions at the nanoscale.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS […]Junais Habeeb Mokkath
- Dynamic behaviour of electrically driven liquid metal droplets in abrasive particle suspensions June 24, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01542A, PaperBaoqi Feng, Kaixiang Li, Yapeng Ma, Lei ZhangOwing to its high electrical conductivity, low melting point and excellent deformability, liquid metal has become a promising functional material for advanced technologies such as flexible electronics, microfluidics and intelligent...The content of this RSS Feed (c) The Royal Society of […]Baoqi Feng
- Photolysis of Labile Bonds Towards Radical Generation: Case Study of Alkylverdazyls June 24, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01625H, PaperEkaterina S. Kovalskaya, Alexander E. Kurtsevich, Darya E. Votkina, Rashid R. Valiev, Pavel S Postnikov, Pavel V. PetuninTwo series of stable verdazyl radical’s derivatives specifically 1,2,4,6-substituted-1,4-dihydro-1,2,4,5-tetrazin-3(2H)-ones (also called “alkylverdazyls” or “AlkVZs”) were systematically investigated in photoactivated C-N bond homolysis. The in-depth evaluation of processes evidenced several factors...The […]Ekaterina S. Kovalskaya
- Molecular dynamics simulations of discotic ionic liquid crystals: comparison of a full-charge and a scaled-charge force field June 24, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01726B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Valerio Mazzilli, Giacomo SaielliWe have investigated the effect of using either a full-charge Force Field (FF) or a scaled-charge FF in the classical non-polarizable Molecular Dynamics (MD) simulation of discotic Ionic Liquid […]Valerio Mazzilli
- Modeling the Monty Hall Decision Problem with Reaction Kinetics June 24, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01722J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Oliver Steinbock, Wen ZhuUsing the Monty Hall probability problem as a model system, we ask whether simple chemical reaction mechanisms can implement optimal strategies for non‐trivial decision making. In this puzzle, a […]Oliver Steinbock
- Thermodynamic Properties of Lower Critical Solution Temperature (LCST) Mixtures and Their Application in Energy-Water Systems June 24, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02285A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Jordan D Kocher, Ahmed N Mahfouz, Jesse McDaniel, Akanksha K MenonMixtures that possess a lower critical solution temperature (LCST) phase behavior are homogeneous at temperatures below the LCST and separate into two […]Jordan D Kocher
- Imprinted Polyethylene Terephthalate: Novel Plutonium Selective Substrates for Ultra-trace Detection June 24, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01469G, PaperAmol M Mhatre, Chhavi Agarwal, Arunasis Bhattacharyya, Rahul TripathiExtractive substrates capable of extraction and preconcentration coupled with the scintillation based monitoring show great potential for detection of alpha emitting radionuclides such as Pu in environment. However, the estimation...The content of this RSS Feed (c) The Royal Society […]Amol M Mhatre
- Spin-orbit-controlled correlation physics and orbital-selective electronic transitions in uranium monoxide revealed by many-body calculations June 24, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01598G, PaperRusong Li, Rong Guo, Zheng Xie, Jintao Wang, Fei WangWe present a comprehensive study of temperature-dependent electronic structure in uranium monoxide (UO) using density functional theory combined with dynamical mean-field theory (DFT+DMFT). Our calculations reveal orbital-selective electronic transitions driven...The content of this RSS Feed (c) The Royal […]Rusong Li
- Quantum-Embedded Equation-of-Motion Coupled-Cluster Approach to Single-Atom Magnets on Surfaces June 25, 2025
