RSC - Phys. Chem. Chem. Phys. latest articles

Imaging the Photodissociation Dynamics of CO2 in a Low-Energy Region of the 1Δu ←X1Σg+ Absorption Band

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01168C, Paper

guoqing 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 Parker
Carbon dioxide (CO₂) photodissociation dynamics in a low-energy region of the ¹Δ_u ←X¹Σ_g⁺ absorption band (149.55-160.55 nm) is investigated using velocity map imaging with state-selective detection of O(¹D) photoproducts from...
The content of this RSS Feed (c) The Royal Society of Chemistry

On the effects of hyperpolarized water-based dissolution on the solute and solvent 1H NMR spectra of small molecules

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 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 Frydman
The massive magnetization arising from water hyperpolarized by dissolution DNP generates a strong radiation damping field that behaves like an RF pulse, changing the phases, frequencies and line shapes of solutes in high-field NMR experiments.
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 Chemistry

Mechanism of glass transition temperature enhancement in multicomponent epoxy resins incorporating triazine rings

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 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 Okabe
Synchrotron analysis and molecular simulations revealed that introducing triazine rings enhances the thermal stability of epoxy resins through strengthened π–π stacking interactions.
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 Chemistry

Purification impact on structural relaxation phenomena in biopolyesters from tomato peel agro-wastes

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04599A, Paper

Jules Trubert, Laurent Delbreilh, Bénédicte Bakan, Denis Lourdin, Allisson Saiter-Fourcin
This 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 content of this RSS Feed (c) The Royal Society of Chemistry

Y@Cu15: a novel spherical aromatic 18-ce bare superatomic molecular cluster

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00667A, Paper

Peter L. Rodríguez-Kessler, Alvaro Muñoz-Castro
Finding 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 this RSS Feed (c) The Royal Society of Chemistry

Molecular investigation to quantify the translocation of siRNA-NAPA oligomer complexes through lipid membrane

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00760K, Communication

Desh Deepak Yadav, Debdip Bhandary, Pradip Paik
Molecular 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 Chemistry

Pressure-Induced Spin Transition and Emergence of φ Bond in Actinide Sandwich Complexes AnIII(COT)2-/AnIV(COT)2 (An =U, Np, Pu)

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00460A, Paper

Xiaocheng Xu, Chengliang Xiao
Pressure 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 Chemistry

Substituent Modulated Adaptive Aromaticity in NHC-Pyrrolyl Cations: A Combined DFT and Machine Learning Study

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00728G, Paper

Sohail H. Dar, Jun Zhu
The 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 Chemistry

Electrochemical reduction of N-(arylthio)succinimides: the effect of aryl substituents

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00898D, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Michael A. Saley, Abdelaziz Houmam
Investigation of the electrochemical reduction of a series of N-(arylthio)succinimides. Elucidation of the initial electron transfer and global mechanisms, rationalization of trends and differences, and determination of the effect of the substituent.
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 Chemistry

Electronic, topological, and magneto-optical properties of NiFeMnSn: a first-principles study

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04653J, Paper

T. Arockia Oliver Raja, C. V. Anusree, G. Vaitheeswaran, M. Manivel Raja, V. Kanchana
We 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 content of this RSS Feed (c) The Royal Society of Chemistry

The Entropic Role of Vacancy Defects in Governing Glass Formation within Zeolitic Imidazolate Frameworks

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00003G, Paper

Zhongyong Zhang, Bin Liu, Shuqing Fang, Wei Li, Zuhao Shi, Neng Li
Vacancy 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) The Royal Society of Chemistry

Research on WO3/BiVO4@FTO Composite as an Efficient Catalyst for Organic Pollutant Degradation, Including its Structure and Photoelectrocatalytic Performance

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00946H, Paper

Yinan Li, Lin Liu, Xiaoli Han, Jiaxuan Zhang, Zhenhan Zhang, Qiange Fang, Xuan Wang
This 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 Feed (c) The Royal Society of Chemistry

On the D2/H2 Adsorption Selectivity of Sodium Decorated Polycyclic Aromatic Hydrocarbons. I. Accurate Modeling Approaches and Low Pressure Selectivity

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 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-Martínez
In the search for an economical approach to separate deuterium and protium isotopes, we have theoretically investigated the equilibrium adsorption of these diatoms onto Na-decorated polycyclic aromatic hydrocarbons: protonated coronene...
The content of this RSS Feed (c) The Royal Society of Chemistry

Improved SABRE hyperpolarisation using pulse sequences to reduce effective coupling

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00879H, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Vitaly P. Kozinenko, Bogdan A. Rodin, James Eills, Ilai Schwartz, Stephan Knecht, Laurynas Dagys
Hyperpolarisation by SABRE is a highly repeatable method for NMR signal enhancement, but requires careful tuning of the chemical and spin dynamics. In this study, we effectively reduce the effective spin–spin coupling to achieve improved results.
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 Chemistry

Tailored Mesoporous Carbons for High-Stability Supercapacitors with Optimized Ion Transport

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00137H, Paper

Tomás 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 Leo
Mesoporous carbons with hierarchical porous architectures were synthesized via the carbonization of resorcinol-formaldehyde resins using mesoporous silica templates of varying pore sizes as templates. The resulting carbon materials were extensively...
The content of this RSS Feed (c) The Royal Society of Chemistry

CQDs hole transport layer enhanced photocatalytic performance of BiVO₄-based type II heterojunctions for water splitting

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00952B, Paper

Bin Wang, Guangxin He, Yan Wang, Nieyou Lin, ZiHan Chen, Jie Li, Zhengbo Jiao
Bismuth 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 Feed (c) The Royal Society of Chemistry

Activated graphite carbon assisted cadmium doped copper oxide nano catalyst for Accelerated Photocatalysis and desirable antibacterial activity

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D5CP04630K, Paper

P. R. Nithiasri, A. Aarthi, Balakrishnan Karthikeyan
A novel activated graphite carbon (AGC)-assisted Cd-doped CuO (AGC-Cd@CuO) nanocomposite was successfully synthesized via a facile co-precipitation method, representing a new strategy to enhance photocatalytic and antibacterial performance. XRD, FTIR,...
The content of this RSS Feed (c) The Royal Society of Chemistry

Mechanism and pathway of the energy transfer between luminescent silver clusters and Tb3+ or Dy3+ ions in silica-based glass

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00716C, Paper

L. Yu. Mironov, S. V. Puzyryova, I. E. Kolesnikov
The 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 this RSS Feed (c) The Royal Society of Chemistry

A Computational Study of NHC-Catalyzed [3 + 3] Annulation of Enals with Pyrazol-5-amines: Mechanism, Regio-and Stereoselectivities

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01100D, Paper

Yan Li, Chao Zhao, Zhiqiang Zhang
The 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 Chemistry

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

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00609D, Paper

Srijita Chakraborty, Mamindla Ramesh, Manish Niranjan
The 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 Chemistry

Large thermoelectric effect driven by high-order anharmonicity from synergistic lone-pair electrons and rattling modes in K3Au3Sb2

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D5CP04931H, Paper

Yibo Gao, Ting Zhao, Min Li, Hui Wang
Using 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 Chemistry

Evaluation of the solvent competitive binding in halogen and chalcogen bonding: a theoretical theory study for supramolecular applications

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01283C, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Eric Miguens, Mariana Rocha, Antonio Frontera
We present a comprehensive DFT study (PBE0-D3/def2-TZVP) analyzing the competitive binding of nine common solvents with four model electrophilic probes.
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 Chemistry

Photoinduced electron transfer in a bilirubin–oxygen complex: the triplet-reactant computational challenge

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00995F, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Lukáš Peterka, Jiří Janoš, Petr Slavíček
Calculations on a bilirubin model–oxygen complex suggest that photoinduced electron transfer from bilirubin to oxygen can initiate bilirubin photooxidation.
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 Chemistry

Comparison of predictive approaches to the dynamics of activated catalytic processes

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01329E, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Giorgio Conter, Thantip Roongcharoen, David J. Wales, Alessandro Fortunellia
Cross-validation of reactive global optimization (RGO) and discrete path sampling (DPS) as operative tools for predicting catalytic kinetics.
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 Chemistry

Large valley splitting under biaxial strain in Janus SHfAX2 (A = Si, Ge; X = N, P, As)

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00885B, Paper

Yang Zhang, Cheng-long Wu, Lu-jun Wei, Hong Wu, Yin-juan Ren, Sha-sha Li, Xiang-yan Bo, Feng Li
For the SHfAX₂ (A = Si, Ge; X = N, P, As) monolayer, the atomic structure is visualized via top (a) and side (b) views. The SHfAX₂ monolayer is formed by removing a single A–X sublayer from HfA₂X₄ and substituting the resulting exposed X with S.
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 Chemistry

Clustering effects on the reactivity of alkoxy radicals: rate coefficients of 3(RO⋯OR) complexes accounting for multiple conformers

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04635A, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Hongye Fraise Zhao, Lauri Franzon, Severi Juttula, Robert Skog, Nanna Myllys, Theo Kurtén
A systematic conformer sampling workflow reveals novel pathways and enhanced β-scission in alkoxy complexes (³(RO⋯OR)) with atmospheric significance.
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 Chemistry

Formation of Gaseous Protein Ions from Aqueous Ammonium Acetate Droplets during Native Electrospray: Insights from Mobile-Proton Molecular Dynamics Simulations

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00481D, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Kasra Hanifi, Lars Konermann
The transition of proteins from solution into the gas phase during native electrospray ionization (ESI) continues to be an enigmatic topic. Molecular dynamics (MD) simulations are an important avenue for...
The content of this RSS Feed (c) The Royal Society of Chemistry

Anti-Kasha emission in DCM-IFC: Computational evaluation of the Type III separated wavefunction hypothesis

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00347H, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Pratip Chakraborty, James N Bull, Steve R. Meech, Garth Jones
Kasha's rule, which states that the emitting electronic level of a given multiplicity is the lowest excited level of that multiplicity, is central to the understanding of photochemistry, and the...
The content of this RSS Feed (c) The Royal Society of Chemistry

Nanobubble size controls gas hydrate nucleation in supercooled water

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04275E, Paper

Ramkhelavan Kanaujiya, Atanu K. Metya, Rajnish Kumar, Tarak K. Patra
This study provides new molecular-level insights into how nanobubble size modulates gas hydrate nucleation and growth.
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 Chemistry

Interfacial Microdroplets Reshape the Oxidation Pathways of Polycyclic Aromatic Hydrocarbons

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01057A, Paper

Ming Li, Yueyue Chen, Menghan Jiang, Chen Yang, Ying Xi, Di Huang, Shichao Zhang, Yingping Huang, Chuncheng Chen
Aromatic molecules are ubiquitous in chemistry and materials science, yet their reaction chemistry at air-water interfaces remains poorly understood. Here, we report that PAHs with composed of multiple fused aromatic...
The content of this RSS Feed (c) The Royal Society of Chemistry

Sensing the Acidity of Hydrogen Bond Networks

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01497F, Paper

Tirthick Majumder, R Lacour, Archishman Sarkar, Teresa Head-Gordon, Jahan M. Dawlaty
The reactivity of hydrogen bond networks (HBNs) is critical to many chemical and biological scenarios. When the HBNs are under constraint, hydrogen bond strength and acidity are affected significantly. HBNs...
The content of this RSS Feed (c) The Royal Society of Chemistry

Correction: Probing the photoabsorption features and electronic excited states of propylene oxide: an experimental and theoretical study

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP90081J, Correction

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Mónica Mendes, João Ameixa, Rodrigo Rodrigues, Diogo Sequeira, Nykola C. Jones, Søren V. Hoffmann, Alessandra Souza Barbosa, Filipe Ferreira da Silva
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 Chemistry

The effects of dispersion damping and three-body interactions for accurate layered-material exfoliation energies

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01304J, Paper

Adrian F. Rumson, Kyle R. Bryenton, Erin R. Johnson
Accurate predictions of exfoliation energies and lattice constants of layered materials hinge on a correct description of London dispersion physics. Modern a posteriori dispersion corrections in density-functional theory (DFT), such...
The content of this RSS Feed (c) The Royal Society of Chemistry

1H NMR Chemical Shift as an Index of UV-Vis Absorption/Emission Maxima in Aromatic Dyes

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00518G, Paper

Bartosz Szymański, Cina Foroutan-Nejad
We have demonstrated that experimental ¹H NMR chemical shifts can serve as direct indicators of absorption and emission maxima within families of structurally related molecules. Notably, predictions of optical maxima...
The content of this RSS Feed (c) The Royal Society of Chemistry

Direct three-body dynamics govern ion-atom recombination and barrierless termolecular reactions

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01349J, Communication

Rian Koots, Marjan Mirahmadi, Jesús Pérez-Ríos
Direct three-body dynamics as a fundamental mechanism of barrierless termolecular reactions.
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 Chemistry

Machine learning the quantum topology of chemical bonds

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00029K, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Michal Michalski, Slawomir Berski
Integrating ELF topology with machine learning enables prediction of bond electron populations directly from molecular geometry.
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 Chemistry

Photogalvanic effect of 2D van der Waals heterojunction M2XT2/SiC by first-principles calculations

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01456A, Paper

Guo Meng, Zhao Taifei, Zhen Cui
This first-principles study systematically investigates the structural, electronic, and optoelectronic properties of M2XT2/SiC (M = Sc, Y; X = C; T = F, Cl, Br) van der Waals heterojunction. The...
The content of this RSS Feed (c) The Royal Society of Chemistry

Molecular interactions in concentrated lithium sulfate solutions and their effect on electrochemical dissolution of iron

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00537C, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Hind Aati Al-Malki, Katherine B Holt
The electrochemical oxidation of an iron electrode to form dissolved Fe2+ was studied in a range of aqueous concentrated Li2SO4 solutions from 0.1 M to 2.5 M. The aim was...
The content of this RSS Feed (c) The Royal Society of Chemistry

Post-synthesis functionalization of KOH-activated carbon with quaternary ammonium moiety for improved adsorption of monovalent gold

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00058D, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

John Kwame Bediako
Activated carbon (AC) has been widely applied for gold recovery and remains the most preferred adsorbent, owing to its good physicochemical and adsorption properties. Among various available activation agents, KOH...
The content of this RSS Feed (c) The Royal Society of Chemistry

Origin of adsorption trends in two-dimensional single-atom catalysts via d-state filling

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01074A, Paper

Yuhao Qiu, Weiqi Song, Huimin Hu, Jin-Ho Choi
Single-atom catalysts supported on two-dimensional materials have attracted significant attention due to their tunable local bonding environments and unique electronic structures. In this work, we systematically investigate the adsorption of...
The content of this RSS Feed (c) The Royal Society of Chemistry

Tunable valley splitting and magnetic anisotropy in two-dimensional buckled honeycomb lattice Mn 2 X 2 (X = F, Cl, Br)

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00299D, Paper

Mingyu Lü, Wendan Song, Yuping Tian, Chaobo Wang, Xuefeng Dai, Xudong Su, Xiangru Kong, Wei-Jiang Gong
Compared to ferromagnetic materials that realize valley splitting via time-reversal symmetry breaking and spin-orbit coupling, the realization of spontaneous valley splitting in monolayer antiferromagnetic materials remains less explored. Here, based...
The content of this RSS Feed (c) The Royal Society of Chemistry

Crystal-Phase Engineering of ZrS2/γ-BC6N Heterostructures for Enhanced Type-II Photocatalytic Water Splitting

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00991C, Paper

Peng Zhang, Jiashuo Zhang, Junhui Li, Tongtong Li
The rational design of van der Waals heterostructures through crystal-phase engineering offers a promising yet underexplored avenue for developing highefficiency photocatalysts. Moving beyond the conventional ZrS 2 /h-BN system, this...
The content of this RSS Feed (c) The Royal Society of Chemistry

NLO-based nitrobenzene sensing using defective BN nanosheets: a DFT study

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00442C, Paper

Maryam Souri
Defect engineering dramatically boosts BN nanosheet–nitrobenzene interaction and NLO response via dispersion, charge transfer, and spin polarization—offering a powerful platform for selective nitroaromatic sensing.
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 Chemistry

Structure-spectra relationships of carbonate defects in hydroxyapatite revealed by first-principles infrared spectroscopy

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01056C, Paper

Zhao Yuheng, Jessica Bowles, Ionut Tranca, Frederik Tielens
Carbonate substitution in hydroxyapatite (Hap) alters its vibrational response. To help clarify the experimental infrared (IR) assignments, the IR spectra of substituted Hap are calculated using density functional theory molecular dynamics.
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 Chemistry

Investigation of the microstructure, mechanical behavior, and electrochemical performance of dual-polymer-based composite solid-state electrolytes

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04848F, Paper

Liang Fu, Detao Kong, Yaolong He, Hongjiu Hu
Solid polymer electrolytes (SPEs) and inorganic solid electrolytes (ISEs) represent the two primary categories of solid-state electrolytes, yet both exhibit inherent limitations.
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 Chemistry

Generation and benchmarking of a diverse reaction database of quantum mechanical liquid-phase activation Gibbs free energies

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00088F, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Lingfeng Gui, Alan Armstrong, Claire S. Adjiman, Fareed Bhasha Sayyed, Amparo Galindo
Many chemical reactions occur in the liquid phase, making the accurate prediction of the liquid-phase activation Gibbs free energy, Δ^≠G°^,L, crucial for numerous applications.
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 Chemistry

Ab initio study of the ground and excited electronic states of the SiNa+ molecular ion

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04779J, Paper

N. Abbassi, J. Dhiflaoui, M. Bejaoui, N. Mabrouk, W. Zrafi, H. Berriche
Potential energy curves for the ^1,3Σ⁺, ^1,3Π, and ^1,3Δ electronic states of the SiNa⁺ system were computed using high-level quantum chemical methods, including RHF, SA-CASSCF, and configuration interaction (CI) with the Pople and Davidson corrections.
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 Chemistry

Correction: Nitrenium ion ↔ nitreone resonance in fused cyclic five-membered triazolium ions (fCFTIs): a quantum chemical study

Phys. Chem. Chem. Phys., 2026, 28,11479-11480
DOI: 10.1039/D6CP90062C, Correction

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Kanika Manchanda, Sanjeev Ranjan, Tejender Singh, Prasad V. Bharatam
The content of this RSS Feed (c) The Royal Society of Chemistry

Femtosecond laser-induced graphite structural patterning and surface gasification: a molecular dynamics study

Phys. Chem. Chem. Phys., 2026, 28,11452-11464
DOI: 10.1039/D5CP04861C, Paper

Xiaoguo Cao, Xionghui Tan, Yong Zhang, Can Han
Femtosecond lasers are superior to nanosecond lasers in graphite material manufacturing, due to their advantages in precise micro–nano-scale engraving.
The content of this RSS Feed (c) The Royal Society of Chemistry

Shockwave-induced structural changes of lipid flat disk and transition to vesicle

Phys. Chem. Chem. Phys., 2026, 28,11402-11410
DOI: 10.1039/D5CP04439A, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Kenichiro Koshiyama
Shock waves during sonication induce vesiculation by changing the phase of lipid disks through the temporary creation of distorted disks.
The content of this RSS Feed (c) The Royal Society of Chemistry

Mechanistic insights into high performance W6+-doped Li3YCl6 solid state electrolytes: synergy of vacancies and lattice softening

Phys. Chem. Chem. Phys., 2026, 28,11392-11401
DOI: 10.1039/D6CP00694A, Paper

Yile Ding, Ziang Ren, Shihui Zou, Peng Shi, Huadong Yuan, Jianmin Luo, Yujing Liu, Jianwei Nai, Xinyong Tao, Yao Wang
W⁶⁺ doping triggers a synergistic enhancement mechanism in Li_2.52Y_0.84W_0.16Cl₆, introducing abundant Li⁺ vacancies and lattice softening to boost ionic conductivity.
The content of this RSS Feed (c) The Royal Society of Chemistry

Equilibrium and kinetic aspects of Am(III)/Eu(III) pair extraction by a bipyridine-based N,O-donor ligand in different solvents

Phys. Chem. Chem. Phys., 2026, 28,11370-11382
DOI: 10.1039/D6CP00198J, Paper

Ekaterina A. Konopkina, Elizaveta A. Pavlova, Evgeny V. Tararushkin, Alexander V. Gopin, Ali S. Mannaa, Alexander A. Guda, Nataliya E. Borisova, Petr I. Matveev
The separation of Am(III) from Ln(III) is crucial for the efficient management of high-level nuclear waste and the closure of the nuclear fuel cycle.
The content of this RSS Feed (c) The Royal Society of Chemistry

Photoinduced electron transfer (PET) in ethaline-like solvents

Phys. Chem. Chem. Phys., 2026, 28,11315-11326
DOI: 10.1039/D5CP04727G, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Saqib Rabbani, Mohammedulameen Fakhri, Andy Lin, Sasha Noble, John R. Swierk
Mixtures of deep eutectic solvents and water impact photoinduced electron transfer through both viscosity and stabilization of the charge transfer state, offering tunability and selectivity in electron transfer.
The content of this RSS Feed (c) The Royal Society of Chemistry

Carbon nitride monolayer nanosheets: astrochemical insights into the fate of interstellar hydrogen

Phys. Chem. Chem. Phys., 2026, 28,11292-11302
DOI: 10.1039/D6CP00221H, Paper

David Dubois, Pierre Guichard, Rémi Pasquier
Adsorption sites of atomic hydrogen calculated on 9 different carbon nitride nanosheets. Structures such as C₃N₂, C₃N₄, and C₄N₃ are very favorable to hydrogen binding, with potential implications for astrochemistry.
The content of this RSS Feed (c) The Royal Society of Chemistry

Electrocatalysis of NO to NH3 on transition-metal doped two-dimensional BC2N: a DFT study

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00513F, Paper

Zehua Long, Chenrong Wang, Wei Zhang, Shansong Sheng, Jiajia Wang, Donghui Yang
Cobalt-doped BC₂N is an efficient electrocatalyst for NO-to-NH₃ conversion with a low free energy barrier and high selectivity over the competing hydrogen evolution reaction.
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 Chemistry

Correction: Molecular wiring of chlorophyll a and cytochrome c on carbon black for amplified photocurrent generation and ROS profiling in cancer cells

Phys. Chem. Chem. Phys., 2026, 28,11478-11478
DOI: 10.1039/D6CP90080A, Correction

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Jayaprakash Meena, Sugumar Monisha, Tamizhselvi Ramasamy, Kandhan Palanisamy, Varatharaj Rajapandian, K. Santhakumar, Annamalai Senthil Kumar
The content of this RSS Feed (c) The Royal Society of Chemistry

Resonance enhanced multiphoton ionization studies of di-ortho-methoxy methylcinnamate, a cinnamate-based UV-B filter

Phys. Chem. Chem. Phys., 2026, 28,11264-11271
DOI: 10.1039/D6CP00719H, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Ivan Romanov, Michael Hymas, Jack Dalton, Vasilios G. Stavros, Wybren Jan Buma
The spectroscopy and dynamics of electronically excited states of a nature-based modified cinnamate have been studied in vacuum. The results provide insight into how substituents can be used to tune the UV-B absorbing properties of these compounds.
The content of this RSS Feed (c) The Royal Society of Chemistry

Broadband and efficient microwave absorption of SiCnw@PDDA/MXene composites achieved by interfacial engineering and dielectric optimization

Phys. Chem. Chem. Phys., 2026, 28,11234-11243
DOI: 10.1039/D5CP05029D, Paper

Yifeng Hu, Zhengxing Li, Honghui Jiang, Juan Liu, Zhongyue Song, Tongxiang Liang
Interfacial engineering and dielectric optimization endow SiCnw@PDDA/MXene composites with optimized impedance matching and attenuation capability, enabling efficient and broadband microwave absorption.
The content of this RSS Feed (c) The Royal Society of Chemistry

Moiety-specific mechanism of ATP's hydrotropic action on α-synuclein

Phys. Chem. Chem. Phys., 2026, 28,11221-11233
DOI: 10.1039/D6CP00884D, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Yusuke Shuto, Toshifumi Mori, Benjamin Kohn, Erik Walinda, Daichi Morimoto, Ulrich Scheler, Masatomo So, Ayako Furukawa, Norio Yoshida, Kenji Sugase
Strong triphosphate anchoring and diffuse adenine shielding cooperatively drive ATP's concentration-dependent hydrotropic action and conformational expansion of α-synuclein.
The content of this RSS Feed (c) The Royal Society of Chemistry

Conformational gating governs ligand recognition in Bacillus subtilis cytochrome P450 CypX

Phys. Chem. Chem. Phys., 2026, 28,11207-11220
DOI: 10.1039/D5CP04574F, Paper

Yiru Wang, Ying Li
Bacterial cytochrome P450s are cornerstone monooxygenases that enable selective oxidation across the fields of metabolism and biocatalysis.
The content of this RSS Feed (c) The Royal Society of Chemistry

Osmotic coefficient and mean ionic activity coefficient of supersaturated ammonium nitrate solutions measured by laser trapping and Raman spectroscopy

Phys. Chem. Chem. Phys., 2026, 28,11171-11180
DOI: 10.1039/D6CP01016D, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Kento Kuniyoshi, Shoji Ishizaka
We report thermodynamic measurements for supersaturated aqueous ammonium nitrate (NH₄NO₃) solutions in single micrometer-sized droplets levitated in air by laser trapping at 298 K.
The content of this RSS Feed (c) The Royal Society of Chemistry

Adsorption of toxic gases by transition metal doped Ti2CO2 MXene: a DFT study

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00094K, Paper

Wenjin Miao, Jinyi Li, Ruiying Zhang, Lin Yu, Lingyu Meng, Jingyi Zhang, Yiyao Ma, Xiaohui Ji, Lingxia Jin
The detection of toxic gases by Ti₂CO₂ is significantly improved through vacancy engineering and selective transition-metal doping, providing a theoretical foundation for the application of MXene materials in the design of gas sensors.
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 Chemistry

Designing multi-site charge-bifurcation networks in de novo proteins: a kinetic, statistical, and machine-learning approach

Phys. Chem. Chem. Phys., 2026, 28,11161-11170
DOI: 10.1039/D6CP00473C, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Xiao Huang, William F. DeGrado, Michael J. Therien, David N. Beratan
Electron bifurcation reactions separate electron pairs into high and low potential pools, and these reactions are central to the bioenergetics of living systems.
The content of this RSS Feed (c) The Royal Society of Chemistry

The two-positron gluic bond as a manifestation of ‘super’ van der Waals interactions

Phys. Chem. Chem. Phys., 2026, 28,11154-11160
DOI: 10.1039/D6CP00453A, Paper

Mohammad Goli, Dario Bressanini, Shant Shahbazian
A novel ‘super’ van der Waals gluic bond binding two positrons between two electron pairs and protons.
The content of this RSS Feed (c) The Royal Society of Chemistry

Effect of shell structure on the photocatalytic activity of UCNPs/NMC: comparison among inert and active shells

Phys. Chem. Chem. Phys., 2026, 28,11144-11153
DOI: 10.1039/D5CP03913D, Paper

Xin Wang, Hehe Ren, Jiahui Cui, Jiayi Shi, Wenbo Zou
Schematic of the formation process of UCNPs/NMC.
The content of this RSS Feed (c) The Royal Society of Chemistry

Tunable photoconductivity in bismuth-based hybrid perovskites via precursor stoichiometry and composition

Phys. Chem. Chem. Phys., 2026, 28,11117-11124
DOI: 10.1039/D6CP00012F, Paper

Goutam Paul, Bryon W. Larson
Photoconductivity of methylammonium bismuth iodide thin films shows a transition from negative to positive polarity upon variation of precursor stoichiometry.
The content of this RSS Feed (c) The Royal Society of Chemistry

Insights into interactions between tragacanth gum and gum arabic in aqueous solutions: surface characteristics, viscosity and aggregation properties

Phys. Chem. Chem. Phys., 2026, 28,11067-11078
DOI: 10.1039/D5CP03826J, Paper

Jovana Milutinov, Veljko Krstonošić, Nebojša Pavlović, Milica Atanacković Krstonošić, Nikola Maravić, Dejan Ćirin
Schematic representation of interactions between tragacanth gum (TRG) and gum arabic (GA) in aqueous systems, illustrating their association, self-assembly, and potential phase behavior.
The content of this RSS Feed (c) The Royal Society of Chemistry

Molecular conformation of dimethyl oxalate studied by electron momentum spectroscopy

Phys. Chem. Chem. Phys., 2026, 28,11353-11362
DOI: 10.1039/D6CP00868B, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Noboru Watanabe, Shota Arakaki, Masahiko Takahashi
Electron momentum spectroscopy is demonstrated to offer a tool for examining molecular conformation that cannot be fully determined by conventional structure-analysis techniques, through the experiment performed on dimethyl oxalate.
The content of this RSS Feed (c) The Royal Society of Chemistry

Competitive adsorption and threading behavior in cyclic-linear polymer blend films supported on an attractive substrate

Phys. Chem. Chem. Phys., 2026, 28,11272-11281
DOI: 10.1039/D6CP00342G, Paper

Zhunpeng Wang, Luna Ye, Jianhua Huang
Cyclic chains in cyclic-linear polymer blend films preferentially adsorb onto substrates, adopting flattened, rubber band-like conformations at higher stiffness.
The content of this RSS Feed (c) The Royal Society of Chemistry

Near-infrared spectroscopy of micro-solvated protonated methanol

Phys. Chem. Chem. Phys., 2026, 28,11411-11419
DOI: 10.1039/D6CP00987E, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Yaodi Yang, Qian-Rui Huang, Jer-Lai Kuo, Asuka Fujii
The features of the OH stretching overtone region in micro-solvated protonated methanol were explored using near-infrared spectroscopy and anharmonic vibrational simulations.
The content of this RSS Feed (c) The Royal Society of Chemistry

NIR excitation-driven conformational isomerizations of thymol and carvacrol isolated in a nitrogen cryomatrix

Phys. Chem. Chem. Phys., 2026, 28,11341-11352
DOI: 10.1039/D5CP04677G, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Leonardo J. Duarte, Cláudio M. Nunes, Ataualpa A. C. Braga, R. Fausto, A. J. Lopes Jesus
Vibrationally induced rotamerization of thymol and carvacrol in an N₂ matrix: 2νOH excitation switches the hydroxyl orientation, while the isopropyl conformation remains unchanged, revealing OH torsion as the main pathway for energy redistribution.
The content of this RSS Feed (c) The Royal Society of Chemistry

When motion slows: intrinsic photophysics of thioflavin T and X cations at cryogenic temperatures

Phys. Chem. Chem. Phys., 2026, 28,11181-11186
DOI: 10.1039/D6CP00731G, Paper

Iden Djavani-Tabrizi, Thomas Toft Lindkvist, Daniel E. Otzen, Steen Brøndsted Nielsen
Cryogenic ion spectroscopy offers detailed insights into the excited-state dynamics that control turn-on and quenched fluorescence from thioflavin ions.
The content of this RSS Feed (c) The Royal Society of Chemistry

Global minimum structures and electronic stability of Pt-doped silicon clusters PtSin (n = 2 to 11) in neutral and anionic charge states

Phys. Chem. Chem. Phys., 2026, 28,11107-11116
DOI: 10.1039/D6CP00681G, Paper

José Manuel Guevara-Vela, Peter L. Rodríguez-Kessler, Alvaro Muñoz-Castro, Tomás Rocha-Rinza
The structure of PtSi_n clusters changes markedly with size and charge, leading to distinct electronic fingerprints. The combining global searches with computed observables resolves the most stable neutral and anionic motifs.
The content of this RSS Feed (c) The Royal Society of Chemistry

Janus monolayer SnPAs: a stable two-dimensional direct band gap semiconductor for overall photocatalytic water-splitting in a wide pH range

Phys. Chem. Chem. Phys., 2026, 28,11097-11106
DOI: 10.1039/D5CP04892C, Paper

Xiong-Fei Zhang, Yang Huang, Fei-Jie Huang, Ju-Qi Ruan, Yi-Fen Zhao, Fen Li, Yiguo Xu, Qing-Yuan Chen
Two-dimensional (2D) Janus materials, characterised by their intrinsic structural asymmetry, have emerged as a research frontier in photocatalysis due to their exceptional optoelectronic properties.
The content of this RSS Feed (c) The Royal Society of Chemistry

Membrane lipid composition: an important but neglected aspect of membrane protein simulation

Phys. Chem. Chem. Phys., 2026, 28,11012-11027
DOI: 10.1039/D6CP00065G, Perspective

Beatrix L. Goggin, Daniel P. Furkert, Jane R. Allison
Membranes are heterogeneous 2D mixtures of integral membrane proteins and lipids.
The content of this RSS Feed (c) The Royal Society of Chemistry

A cost-effective Fe–Cu–Cr oxide/activated-carbon catalyst for peroxymonosulfate-driven degradation of p-nitrophenol

Phys. Chem. Chem. Phys., 2026, 28,11327-11340
DOI: 10.1039/D6CP00333H, Paper

Wenya Huo, Yike Kuang, Zhen-Dong Sha, Jun Ding
p-Nitrophenol (p-NP) is a toxic and persistent pollutant commonly found in industrial wastewater, making the development of efficient and economically viable treatment technologies an urgent necessity.
The content of this RSS Feed (c) The Royal Society of Chemistry

Electronic regulation of the first-coordination-shell environments in Mn-based single-atom sites for electrochemical NO reduction: a density functional theory study

Phys. Chem. Chem. Phys., 2026, 28,11303-11314
DOI: 10.1039/D6CP01071G, Paper

Hong Wang, Zian Gu, Ziheng Wang, Shulin Sun, Jinkun Bai, Kangrong Lai
Ammonia is both a key basic chemical and an ideal hydrogen-storage material.
The content of this RSS Feed (c) The Royal Society of Chemistry

A two-dimensional superatomic B6O2 monolayer for photocatalytic water splitting

Phys. Chem. Chem. Phys., 2026, 28,11254-11263
DOI: 10.1039/D6CP00477F, Paper

Changcheng Wu, Qinqin Yuan, Dan Li, Longjiu Cheng
This work constructs a two-dimensional superatomic B₆O₂ monolayer with octahedral B₆ units bridged by three oxygen atoms, as a promising candidate for UV driven water splitting under both acidic and neutral conditions.
The content of this RSS Feed (c) The Royal Society of Chemistry

Computational insights into the hydroxylation mechanism of toluene catalyzed by non-heme diiron toluene 4-monooxygenase (T4moH)

Phys. Chem. Chem. Phys., 2026, 28,11244-11253
DOI: 10.1039/D6CP01064D, Paper

Zheng Liang, Yue Wang, Yongjun Liu
QM/MM calculations reveal that T4moH-catalyzed hydroxylation is triggered by µ-1,1-peroxo and the reaction follows an electrophilic aromatic substitution mechanism. Glu104 plays an important role in mediating the proton transfer.
The content of this RSS Feed (c) The Royal Society of Chemistry

Iron oxide nanoparticles by high-energy electron beam-assisted synthesis

Phys. Chem. Chem. Phys., 2026, 28,11383-11391
DOI: 10.1039/D6CP00354K, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Cezar Comanescu, Gabriela Craciun, Elena Manaila, Cristian Radu, Andrei Kuncser, Petru Palade, Victor Kuncser, Nicusor Iacob
A novel method based on water radiolysis induced by high-energy electron beam for the synthesis of Fe₃O₄ nanoparticles yielded superparamagnetic single-phase Fe₃O₄ nanoparticles with an average size under 10 nm and narrow polydispersity.
The content of this RSS Feed (c) The Royal Society of Chemistry

Phonons regulate covalency: a new way to modulate the magnetism and Curie temperature of CrI3

Phys. Chem. Chem. Phys., 2026, 28,11363-11369
DOI: 10.1039/D6CP00543H, Paper

Ke Wang, Shuxin Yang, Kai Ren, Yu Wei, Hui Liu, Gang Zhang
Recently, diverse strategies have been exploited to engineer the magnetism of two-dimensional (2D) magnets to widen their application in spintronics.
The content of this RSS Feed (c) The Royal Society of Chemistry

Investigating the molecular mechanism of selective inhibition of JAK1/TYK2 by SOCS1/SOCS3 using molecular dynamics simulations

Phys. Chem. Chem. Phys., 2026, 28,11420-11436
DOI: 10.1039/D6CP00092D, Paper

Xinmiao Zhai, Yan Li, Yong-Biao Yang, Ye Liu, Huiying Chu
Aberrant activation of the Janus kinase/Signal Transducer and Activator of Transcription (JAK/STAT) signaling pathway is associated with various pathological conditions.
The content of this RSS Feed (c) The Royal Society of Chemistry

The influence of W-doping concentration on the structural stability, elastic properties, hardness, and brittle-to-ductile behavior of ZrB2 high-temperature ceramics

Phys. Chem. Chem. Phys., 2026, 28,11282-11291
DOI: 10.1039/D6CP00914J, Paper

Yong Pan, Zhujia Tian
To improve the mechanical properties of ZrB₂ ceramics, the influence of W-doping on the structural stability, elastic properties, hardness and brittle-to-ductile behavior of ZrB₂ is studied using first-principles calculations.
The content of this RSS Feed (c) The Royal Society of Chemistry

A two-stage model of Verwey transition in Fe3O4: first-principles studies

Phys. Chem. Chem. Phys., 2026, 28,11136-11143
DOI: 10.1039/D5CP04316F, Paper

Huijian Li, Xiong Yang, Chenxi Hu, Mingrun Du, Bin Zhang, Liying Wang, Xiang Liu
Fe₃O₄ undergoes the Verwey transition at ∼120 K. Across this transition, the three-Fe_B-site trimeron unit evolves from dynamic mode accompanying with fluctuated electronic structures to a static mode as the lattice distortion is larger than 30%.
The content of this RSS Feed (c) The Royal Society of Chemistry

Contrasting effects of hydrophobic and hydrophilic soft surfaces on ice nucleation

Phys. Chem. Chem. Phys., 2026, 28,11198-11206
DOI: 10.1039/D6CP00378H, Paper

Peicai Wu, Quanzi Yuan
Hydrophobic domains of PVA aggregates promote ice nucleation by inducing ordered interfacial water, whereas hydrophilic domains exert negligible effects.
The content of this RSS Feed (c) The Royal Society of Chemistry

Excellent nonlinear optical effects in the MoS2/CrOCl heterojunction

Phys. Chem. Chem. Phys., 2026, 28,11079-11087
DOI: 10.1039/D6CP00512H, Paper

Xiaomin Wang, Xiguang Wang, Shi Qiu, Anbing Zhang, Hongsheng Liu, Dawei Li, Chunyu Ma, Vladimir V. Uglov, Konstantin Kozadaev, Junfeng Gao
The BPVE response in the MoS₂/CrOCl heterojunction is very strong throughout the visible light region, and the shift photoconductivity reaches −1225.8 µA V⁻², which is dozens of times larger than that of traditional bulk BPVE materials.
The content of this RSS Feed (c) The Royal Society of Chemistry

Computational investigation of covalent organic pyrgos[n]cages as potential dual modulators of the VEGFR-2 D2–D3 domain and DNA structural interfaces

Phys. Chem. Chem. Phys., 2026, 28,11125-11135
DOI: 10.1039/D5CP04983K, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Biswajit Mohanty, Parthapratim Munshi
Pyrgos[n]cages act as supramolecular “gatekeepers,” simultaneously engaging VEGFR-2 D23 and DNA architectures. Their dual-binding behavior from computational analysis showcases a powerful strategy for targeting undruggable angiogenic pathways.
The content of this RSS Feed (c) The Royal Society of Chemistry

A theoretical study on the structural evolution and stability of PtxCuy heteronuclear clusters supported on the t-ZrO2(101) surface

Phys. Chem. Chem. Phys., 2026, 28,11055-11066
DOI: 10.1039/D5CP05039A, Paper

Wen Li, Jin-Tao Gou, Ting-Hao Liu, Ming-Hui Zhang, Han-Yun Min, Chang-Wei Hu, Hua-Qing Yang
For heteronuclear Pt_xCu_y/ZrO₂ (x + y = 2–5) clusters, the synergistic interaction between Pt and Cu atoms promotes the nucleation of clusters on the ZrO₂ support.
The content of this RSS Feed (c) The Royal Society of Chemistry

CO coadsorption effects on the water–gas shift reaction over Cu clusters on Cu(111): insights from the machine learning force field and microkinetic modeling

Phys. Chem. Chem. Phys., 2026, 28,11187-11197
DOI: 10.1039/D5CP05031F, Paper

Muhammad Fadhlan Anshor, Harry Handoko Halim, Yoshitada Morikawa
Microkinetic modeling reveals how CO coverage and Cu ad-clusters govern WGSR activity.
The content of this RSS Feed (c) The Royal Society of Chemistry

Measuring the Gibbs free energy of mixing using the concept of an osmotic engine

Phys. Chem. Chem. Phys., 2026, 28,11465-11477
DOI: 10.1039/D5CP03542B, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Dennis Wowern Nielsen, Claus Helix-Nielsen
This manuscript develops a membrane-thermodynamic framework for quantifying the Gibbs free energy of mixing in real binary solutions.
The content of this RSS Feed (c) The Royal Society of Chemistry

Modelling magnetic anisotropy in molecular magnets

Phys. Chem. Chem. Phys., 2026, 28,10997-11011
DOI: 10.1039/D5CP04590H, Review Article

S. Ramasesha, Sumit Haldar, Rajamani Raghunathan
This review focusses on calculating SMM magnetic anisotropy from exchange Hamiltonians and magnetisation relaxation using spin–dipolar interactions.
The content of this RSS Feed (c) The Royal Society of Chemistry

Surface excitation in a semi-classical approach

Phys. Chem. Chem. Phys., 2026, 28,11437-11451
DOI: 10.1039/D5CP04551G, Paper

Z. Li, G. Y. Liang, A. Sulyok, J. M. Gong, M. Menyhard, B. Da, R. G. Zeng, K. Tőkési, Z. J. Ding
A reverse Monte Carlo method incorporating a semi-classical model with an explicit surface plasmon dispersion of surface excitation to derive the energy loss function and optical constants of Pb.
The content of this RSS Feed (c) The Royal Society of Chemistry

Two-dimensional Dirac semimetal OD-BC3 as an ultrahigh-performance anode for Li-, Na-, and K-ion batteries

Phys. Chem. Chem. Phys., 2026, 28,11088-11096
DOI: 10.1039/D5CP04904K, Paper

Luyao Pan, Zhiying Zhu, Junfei Duan, Huamin Hu
An OD-BC₃ monolayer exhibits semimetallic character, high capacities of 1430 (Li⁺), 1180 (Na⁺), and 1144 (K⁺) mAh g⁻¹, low diffusion barriers (0.14–0.26 eV), and suitable operating voltages.
The content of this RSS Feed (c) The Royal Society of Chemistry

Quantum-chemical insights into the design of molecule-modified Pt catalysts for the oxygen reduction reaction

Phys. Chem. Chem. Phys., 2026, 28,11028-11033
DOI: 10.1039/D6CP00348F, Communication

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Kohei Tada, Shoma Kinugawa, Shin-ichi Yamazaki, Yukichika Kitano, Yasutaka Kitagawa, Masafumi Asahi, Yoshihiro Chida, Tsutomu Ioroi
The present study provides insights into the rational design of molecular modifiers for oxygen reduction reaction (ORR) catalysts, which are of significant societal interest.
The content of this RSS Feed (c) The Royal Society of Chemistry

The difference in electrocatalytic activity between Pt(110)-(1 × 2) and Pt(110)-(1 × 1) surfaces for methanol electrooxidation in an acidic medium

Phys. Chem. Chem. Phys., 2026, 28,11046-11054
DOI: 10.1039/D5CP04595A, Paper

Shengyuan Weng, Zhibin Tan, Zhaoqi Zhang, Qiqi Feng, Lina Zhu, Chen Ji, Juhua Zheng, Vinicius Del Colle, Changwei Pan, Jiujun Zhang, Qingyu Gao
The impact of Pt(110) reconstruction on the methanol oxidation reaction in 0.1 M HClO₄ solution was investigated by combining cyclic voltammetry, blank solution replacement, CO stripping, and in situ Fourier transform infrared spectroscopy.
The content of this RSS Feed (c) The Royal Society of Chemistry

Near-unity broadband photonic metamaterial absorber for thermoelectric energy harvesting in Space

Phys. Chem. Chem. Phys., 2026, 28,11034-11045
DOI: 10.1039/D5CP04738B, Paper

Open Access

This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.

Mikita Marus, Nikolay Lyapunov, Aliaksandr Hubarevich, Remo Proietti Zaccaria, Shu-Jen Wang
Industry-compatible photonic metamaterial coatings, designed around semiconductor-grade materials and processes, localise solar photothermal heating to increase the ΔT available to thermoelectric generators – enabling a practical pathway for compact Space power.
The content of this RSS Feed (c) The Royal Society of Chemistry

From Excited-State Dynamics to Product Selectivity: Theoretical Insights into the Photoinduced Chemistry of Aza-Diarylethenes

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01330A, Paper

Open Access

This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Martina Hartinger, Henry Dube, Carolin Müller
Aza-Diarylethenes (aDAEs) are a novel class of photoswitches, which undergo reversible C−N bond formation upon irradiation. Previous experimental studies on aDAEs, differing in the heterocyclic aryl cores and substituents at...
The content of this RSS Feed (c) The Royal Society of Chemistry

First-principles modeling of polysilazane derived SiCNH ceramics: insights into the organization of the free carbon phase

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D5CP04954G, Paper

Fabien Mortier, Sylvian Cadars, Marwan Ben Miled, Olivier Masson, Guido Ori, Mauro Boero, Yun Wang, Samuel Bernard, Assil Bouzid
The atomic-scale structure of a Si 32 C 25 N 24 H 19 composition made from a polysilazane and assimilated to a silicon carbo-nitride ceramic, is studied by resorting to...
The content of this RSS Feed (c) The Royal Society of Chemistry

Enhancing High-Voltage Cycling Stability of LiCoO₂ via a Cyclized Polyacrylonitrile Coating

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00488A, Paper

Xiangnan Dai, Guojun Zha, Kexin Chen, Xiaofei Zhang, Mufei Xue, Yunming Li, Hongzhi Luo, Fen-Ning Zhao
High voltage (4.6V) is a crucial method for enhancing the specific capacity of lithium cobalt oxide (LiCoO₂, LCO) materials; however, this approach significantly compromises their stability. In this study, the...
The content of this RSS Feed (c) The Royal Society of Chemistry

Catalytic decomposition of ammonium perchlorate at BpyNO interfaces: a neural network potential perspective

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP02619A, Paper

Wenjuan Li, Samie Salehi, Mingjie Wen, Nabiollah Soleimantabar, Abbas Eslami, Kehui Pang, Dongping Chen, Qingzhao Chu
The catalytic promotion effect of 4,4′-bipyridine 1,1′-dioxide (BpyNO) on the thermal decomposition of ammonium perchlorate (AP) is investigated using combined thermal analysis and neural network potential (NNP)-based molecular dynamics simulations.
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 Chemistry