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

Synergistic effects of porosity and sulfur doping on hard carbon for superior sodium-ion storage

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00382F, Paper

Zhaowei Hu, Jinning Huang, Benyan Wang, Qixun Shi, Jiabiao Lian, Chuan Wang
Hard carbon is a promising commercial anode for sodium-ion batteries, however, achieving high capacity, fast Na⁺ kinetics, and long-term stability remains a critical challenge. To tackle this, we develop a...
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Ionic-Liquid-Assisted Aggregation Modulation of BODIPY Nanoparticles for Tunable Photodynamic Therapy Performance

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01394E, Paper

Nayana Nupur Das, Dhanya Rajendrababu, Sudip Gorai, Soumyaditya Mula, Sivan Velmathi, Debashis Majhi
Development of heavy atom free triplet photosensitizers is essential for effective photodynamic therapy of cancer with low dark toxicity. Several design strategies are available based on the structural modifications which...
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Stability Constants of Lanthanide-nitrate Complexes in Aqueous Solutions: A Theoretical Study

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00838K, Paper

Mohammadhasan Hadi Dinpajooh, Niranjan Govind, Andrew Ritzmann, Nicolas E Uhnak
Calculating stability constants for lanthanide--nitrate complexes in aqueous solution is challenging due to the complex free-energy landscapes of the participating species. In this work, we compare cluster-continuum solvation and condensed-phase...
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Tuning the Transport Properties of Penta-graphene Nanoribbons

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00921B, Paper

Lei Wang, Rongxin Bao, Zihao Wang, Zhihao Yao, Ying Chen
Penta-graphene nanoribbons (PGNRs) exhibit unique semiconducting behavior in sawtooth edge configurations (SS-PGNRs). Doping is one of the most effective methods for tuning the transport properties of SS-PGNRs. However, the effects...
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Photodissociation of state-selected hydrogen iodide molecules following excitation at vacuum ultraviolet wavelengths: A tuneable source of high velocity H atoms

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01958G, Paper

Yucheng Wu, Zijie Luo, Shunyang Zhou, Shengrui Yu, Zhichao Chen, Quan Shuai, Dongxu Dai, Michael N R Ashfold, Kaijun Yuan, Xueming Yang
The vacuum ultraviolet absorption spectrum of gas phase hydrogen iodide molecules displays numerous sharp features attributable to excitations to (often perturbed) predissociating levels of Rydberg states belonging to series converging...
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A charge-redistribution threshold governing methane dehydrogenation revealed by cerium oxide and nitride clusters

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01581F, Paper

Open Access

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Masashi Arakawa, Shuhei Fujimoto, Daichi Okada, Satoshi Kono, Akira Terasaki
The extent of methane dehydrogenation is ultimately governed by how a catalyst accommodates the charge redistribution accompanying successive C-H bond cleavage.While thermodynamic and structural factors are often invoked to rationalize...
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Enhancement of Triplet-Triplet Annihilation Upconversion in Organically Modified Clay Colloids

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01810F, Paper

Open Access

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Risa Ito, Nobuyuki Hara, Kazuyoshi Takimoto, Hisako Sato, Jun Yoshida, Akihiko Yamagishi
Controlling the spatial distribution of energy donors and acceptors within constrained microenvironments remains a fundamental challenge in the development of efficient triplet-triplet annihilation upconversion (TTA-UC) and advanced photofunctional materials.Herein, we...
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Quantum Simulations of the Ballistic Motion of a Surface Adsorbate

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00967K, Paper

Open Access

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Matthew Ord, Ziyou Lu, Bill Allison, Boyao Liu
In thermal equilibrium, a surface adsorbate moves ballistically for short timescales and diffusively over longer timescales. The distinction between these regimes depends on the rate of energy transfer between the...
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F-Interstitial Passivation Preserves Host-Like Optoelectronic Properties in ²²⁹Th:YLF Nuclear-Clock Platforms

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01030J, Paper

Seyed Amin Shobeiri
In this work, we use density-functional theory to study charge compensation in ²²⁹Th:LiYF₄ and its impact on the optoelectronic response. We compare three Li-vacancy configurations (near, mid, and far from...
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Localization and Delocalization of Defect States in 2D Polyaramid with Carbon and Nitrogen Vacancies

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01825D, Paper

Ravi Kumar Trivedi, Pritam Bhattacharyya, Chetan V Gurada, Balasaheb J Nagare
A systematic first-principles investigation of pristine and vacancy-induced 2DPA monolayers is presented to examine how carbon (C) and nitrogen (N) vacancies influence their structural, electronic, and magnetic behavior. The pristine...
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Active learning-driven global search for neutral gold clusters via neural network potential

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01444E, Paper

Zhengyu Tu, Guanchen Dong, Yuxuan Chen, Qing-an Li, Xiaotong Li, Shan Zhang, Jian Li, Yuanhao Li, Pengfei Guan
An active-learning neural network atomic potential combined with genetic algorithms enables efficient exploration of the complex potential energy surface and accurate prediction of Au nanocluster structures and formation energies.
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Functional Clustering as a Correction Framework for Regression Models Under Small-Data Constraints: Predicting Optical Limiting in Phthalocyanines

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01866A, Paper

Alexander Tolbin
Functional clustering corrects poorly performing regression models under small-data constraints, transforming raw predictions with 32–140% error into accurate estimates of 10–25% mean absolute percentage error. The method jointly optimizes cluster...
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UV Photochemistry of the Energy-Storing Isomer of a Norbornadiene-Based Molecular Switch: Ring Opening, Rehybridised Intramolecular Charge Transfer, and Isomerisation into a Carbene Photoproduct

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01643J, Paper

Open Access

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Bo Durbeej, Simone Pinter, Andreas Hirsch, Michał Andrzej Kochman
Photoswitches based on the norbornadiene-quadricyclane (NBD-QC) isomer pair capture solar energy by undergoing the NBD → QC photoisomerisation reaction. The energy-storing QC isomer contains two highly strained three-membered rings, which...
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Adsorption and gas-sensing performance of a ZnO-decorated WSe2 monolayer for toxic gas detection: a first-principles study

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01251E, Paper

Mohammed Benali Kanoun, Adil Alshoaibi, Shumaila Islam, Souraya Goumri-Said
The reliable detection of toxic and greenhouse gases is essential for environmental monitoring, industrial safety, and public health protection.
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A simplified theoretical model to describe the melting of metal nanocrystals

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01786J, Paper

Xiaobao Jiang, Rui Gao
Accurate prediction of the thermal stability of nanocrystals is of great significance for their synthesis, the design of multifunctional quantum devices, and the assessment of device service life. In this...
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Weakly protonated polyethylenimine induces SiC flocculation in alkaline suspensions

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01571A, Paper

Yu Wang, Kaihang Yue, Qingyuan Bi, Jian Zhi
We propose weakly protonated polyethylenimine as a green and efficient flocculant for rapid sedimentation of alkaline SiC suspensions.
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Development of indole-based hydration-sensitive fluorescent nucleoside analogues: experimental and computational studies

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01506A, Paper

Danqi Li, Bo Zhuang, Zheyu Song, Feng Gai
We report the synthesis and characterization of two indole-based nucleoside analogues. They pair with native nucleobases and emit strongly only in protic solvents, enabling site-specific reporting of DNA hydration and conformational changes.
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How fluorination collapses inversion barriers and increases electrophilicity in bicyclo[1.1.0]butanes

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01952H, Paper

Bruno A. Piscelli, Caio E. D. V. P. Nascimento, Rodrigo A. Cormanich
Fluorination of bicyclo[1.1.0]butane markedly lowers inversion and nucleophilic attack barriers through position-dependent hyperconjugation, steric, and electrostatic effects, enabling rational design of strained electrophilic building blocks.
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Bridging calculated charges and formal oxidation state of manganese oxides: a DFT/DFT+U study

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00917D, Paper

Open Access

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Julie-Ann Hoffman, Enrico Sireci, Thobani Gambu, Dmitry I. Sharapa, Felix Studt, Eric van Steen
Bridging the gap between theoretically predicted and measured metal oxides charges is crucial when using synergistically computational and experimental techniques to ensure reliability of the models.
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Impact-induced hotspot formation and sensitivity descriptor in energetic crystals revealed by deep potential molecular dynamics

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01042C, Paper

Wenjuan Li, Mingjie Wen, Jiahe Han, Qingzhao Chu, Dongping Chen
From impact-induced hotspot formation to predictive descriptors: critical velocity (v_c) serves as a molecular-level descriptor, enabling quantitative prediction of impact sensitivity in energetic materials.
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Accurate interdomain contacts in a mixed folded protein from NMR-guided coarse-grained simulations

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01833E, Paper

Open Access

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Billy Hobbs, Noor Limmer, Gwendolyn L. Clenshaw, Felipe Ossa, Theodoros K. Karamanos
By expanding fully coarse-grained MD simulations to capture local secondary structure propensities as determined by NMR chemical shifts, accurate interdomain contact maps are generated between a disordered region and a folded domain.
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Oxygen 1s photoelectron spectroscopy of gaseous alcohols and the σ-inductive properties of alkyl groups

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00887A, Paper

Open Access

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Mahmoud Abu-samha, Peng Wang, Thomas X. Carroll, Leif J. Sæthre, Knut J. Børve
Initial-state ΔV shifts in O1s ionization energies reveal clear systematic evolution of electron-donating strength across substituted and branched aliphatic alkyls.
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Gradient engineering enabled thermoelectric performance optimization in LaP/LaAs heterostructures

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01061J, Paper

Yu Zhou, Li-Li Sun, Ya-Hui Chen, Yu Feng, Lan Jia, Zhen-Sheng Li
Interfacial charge redistribution drives gradient engineering in the LaP/LaAs heterostructure, yielding a peak ZT of 0.69 at 900 K.
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Barrierless proton and hydrogen atom migrations in photoionized benzaldehyde clusters result in benzyl alcohol formation: an ion–molecule perspective

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01152G, Paper

Supriyo Dey, Piyali Chatterjee, Subhra Sankar Dutta, Tapas Chakraborty
This study uniquely demonstrates barrierless intracluster proton transfer and ion–molecule pathways converting benzaldehyde to benzyl alcohol in photoionized clusters.
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The relationship between the pore architecture of MFI zeolites and isoamylene oligomerization

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00622A, Communication

Zijian Wang, Jiashuo Zheng, Jiahan Li, Hao Pang, Ming Ke, Zhaozheng Song
During the isoamylene oligomerization catalyzed by MFI zeolite, it is found that the dimerization selectivity is clearly correlated with the micropore volume and the percentage of external surface area.
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Superconductivity in Janus M2X MXenes (M = W, Mo, Nb, and X = C, N) functionalized with hydrogen and bromine

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00430J, Paper

Abolfazl Zarenejad, Mohammad Sandoghchi, Mohammad Khazaei, Mohammad Reza Mohammadizadeh
Surface functionalization is a promising approach to modify the electronic characteristics of two-dimensional materials.
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Molecular organization in polar nematic phases: a combined FTIR spectroscopy and molecular simulation approach

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00046K, Paper

Open Access

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Antoni Kocot, Bartosz Nikiel, Jakub Karcz, Przemysław Kula
Polarized FTIR, DFT, and custom-parameterized molecular dynamics reveal how intermolecular interactions and conformational flexibility drive orientational ordering in highly fluorinated ferroelectric nematic liquid crystals.
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Nano-gold with in situ grown surface charge-layer in organic framework, superlattice-chiral structures, and tailored optical properties

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01259K, Paper

Susrutha Bonthu, Surendra Jangu, Shanker Ram
Nano-gold of chiral and superlattice structures is a model system to finely tailor its exotic properties for optical devices, energy harvesters, biosensors, and many other applications. In this view, here...
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Triplet-Pair Character of the 21Ag Dark State of Polyenes

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01090C, Paper

Open Access

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Alexandru Gabriel Ichert, William Barford
We define and calculate the triplet-pair population of the 2¹A_g dark state in polyenes, as predicted by the π-electron Pariser-Parr-Pople (PPP) model, for chains of 8 to 14 C-atoms and...
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Generalized Suzuki-Chin Factorization in Bosonic Path Integral Molecular Dynamics

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01731B, Paper

Open Access

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Jacob Higer, Barak Hirshberg
Modern implementations of path integral molecular dynamics (PIMD) simulations of distinguishable particles frequently make use of high order factorization schemes for the Boltzmann operator to expedite convergence of equilibrium averages....
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Thermally insulating and multifunctional glass fiber-silica aerogel composites via in situ growth

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01741J, Paper

Wangzhe Qu, Fangjun Shao, Jiale Zhang, Wei Ying, Anjie Liu, Jian-Guo Wang
Silica aerogels are attractive thermal insulators because of their ultralow thermal conductivity. Nonetheless, their practical deployment is often limited by intrinsic brittleness and poor mechanical robustness. A weavable glass-fiber-reinforced silica...
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Structural hysteresis in dilute aqueous electrolytes from path-dependent ion pairing

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01625A, Paper

Ning Zhang, Shaoheng Wang, Qiongqiong Luo, Jianfeng Tang, Dewen Zeng, Yahui Yang, Quanbao Zhou
Dilute aqueous electrolyte solutions are typically regarded as rapidly equilibrating systems in which ion-pair structures are uniquely determined by thermodynamic conditions. Here, we show that this assumption does not fully...
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What is So Special About Benzene? A Comparison of Selected Carbon and Silicon Isomers E6H6 (E = C, Si)

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00587J, Paper

Open Access

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Israel Fernandez, Gernot Frenking
Quantum chemical calculations using density functional theory at the BP86/def2-TZVPP level and ab initio methods CCSD(T) and MP2 are reported for the structures of the monocyclic molecules E₆H₆ (E =...
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UV photo-uncaging of Ru(II)-polypyridyl bioconjugates in high vacuum

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00849F, Paper

Open Access

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Marcel Strauss, Yong Hua, Michael Pfeffer, Alfredo Di Silvestro, Philipp Geyer, Marcel Mayor, Markus Arndt, Valentin Köhler
Sequential two-photon UV absorption drives efficient pyridine photodissociation from [Ru(tpy)(acac)(py)]⁺ derivatives in high vacuum.
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Correction: Evolutionary aspect of spike glycoprotein’s conformational dynamics

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP90120D, Correction

Open Access

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Wentao Xu, Tianyu Guo, Haibin Su
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K2LiXH6 (X = Zr, Mn) double perovskite hydrides for hydrogen storage: a DFT and AIMD investigation

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00059B, Paper

Malik Muhammad Asif Iqbal, Muhammad Kaleem, Asif Nawaz Khan
K₂LiMnH₆ exhibits a desorption temperature within the practical hydrogen release window (233–333 K), while K₂LiZrH₆ shows a slightly higher value, indicating more favorable thermodynamics for the Mn-based hydride.
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Prediction of diffusion coefficients in mixtures with tensor completion

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00732E, Paper

Open Access

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Zeno Romero, Kerstin Münnemann, Hans Hasse, Fabian Jirasek
A hybrid tensor completion method for predicting temperature-dependent diffusion coefficients at infinite dilution in binary mixtures achieves markedly improved accuracy compared to established models across a broad temperature range.
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Thermally activated defect tolerance of the oxygen vacancies in CeO2 revealed by machine-learning molecular dynamics

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00774K, Paper

Zohaib Ali, Khuram Ali, Hafeez Anwar, Muhammad Zahid
Thermal instability and uncontrolled defect dynamics continue to be major obstacles to the reliable functioning of oxide-based energy materials under practical operating conditions.
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Stark absorption spectroscopy of flavin mononucleotide and derivatives of pyrene, xanthene, phenoxazine, and thienotetracene

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01178K, Paper

Katelyn M. Duncan, Cornelius J. van Galen, Karl J. Thorley, Calton J. Millward, Jonathan S. Huff, John E. Anthony, Daniel B. Turner, Robert J. Stanley, Ryan D. Pensack
We measure the photophysical and electro-optical properties of six chromophores. Collectively, the results validate our approach, agree with those obtained via the solvatochromic methods, and reveal how bio-compatible tags influence these properties.
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Mutations in the WFYY motif alter human PrimPol activity: structural insights from atomistic MD simulations

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00786D, Paper

Sruthi Sudhakar, Vipin Kumar Mishra, S. Harikrishna, Sumon Naskar, P. I. Pradeepkumar
Mutations in the WFYY motif impair the polymerase activity of human PrimPol, an enzyme involved in reinitiating DNA replication at the stalled replication forks, by altering intermodule communication and active site dynamics.
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Synergistic Dual Steric-Electronic Effects of Bay-Substituents on Singlet Fission in Perylene Diimide Derivatives

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00642F, Paper

Xiaotong Zhang, Xinyu Song, Jing Zhao, Yuxiang Bu
Singlet fission (SF), a carrier multiplication mechanism capable of surpassing the Shockley-Queisser efficiency limit, requires precise balancing of geometric and electronic effects for optimal performance. However, clear molecular design guidelines...
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Solvent identity reshapes the conformational ensemble of a group-3 LEA model peptide

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00960C, Paper

Open Access

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Itzel Pérez-Trejo, Laura Dominguez
Solvent composition and water availability reshapes peptide folding. TFE stabilizes an ordered helix motif, while glycerol leads to structurally heterogeneous ensembles.
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Site-resolved exploration of high-entropy alloy hydrogen evolution reaction catalysts via interpretable modelling and high-throughput density functional theory

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01351A, Communication

Hui Yang, Delin Yuan, Hui Wei, Zhe Zhou, Zhou-jun Wang, Chaonan Cui
We established an interpretable site-resolved framework that links local atomic environments to hydrogen adsorption free energy, enabling statistical identification of high-entropy alloy compositions for HER.
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CO2-induced anion exchange and diffusion behavior in imidazolium-based ionic liquids studied by DOSY NMR

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01111J, Paper

Rafael D. Zink, Jean C. B. Vieira, Lucas L. Baldassari, Francisco P. dos Santos
Understanding the molecular mechanisms underlying CO₂ capture in ionic liquids is essential for the rational design of efficient and selective sorbents.
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Mechanistic insights into room–temperature phosphorescence in a 1,4-diiodotetrafluorobenzene–phenanthrene cocrystal

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01673A, Paper

Open Access

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K. Rueangboon, M. E. Sandoval-Salinas, R. Crespo-Otero
Room-temperature phosphorescence in a 1,4-diiodotetrafluorobenzene–phenanthrene cocrystal arises from more accessible triplet states, enhanced spin–orbit coupling via charge transfer, and suppressed nonradiative decay.
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Reversible coupling of radical pair spin dynamics to a locally excited electronic singlet state

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00916F, Paper

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Ulrich E. Steiner
A theory of thermally assisted delayed fluorescence (TADF) from charge-separated states (CSS) in donor–bridge–acceptor triads is developed by extending the Liouville operator of the CSS to include the locally excited S₁ state.
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Thermodynamic decomposition of Debye–Hückel activity coefficients: resolving attractive, repulsive, and entropic components

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01564F, Paper

Open Access

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Janez Cerar
A thermodynamic decomposition of Debye-Huckel coefficients into attractive, induced-repulsive, and entropic contributions is introduced, providing a transparent physical interpretation of non-ideality.
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Charge attachment induced transport times two – sequential double-CAIT in Li3B7O12

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00772D, Paper

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Victor H. Gunawan, Martin Schäfer, Karl-Michael Weitzel
Two consecutive charge attachment induced transport (CAIT) experiments have been performed on a Li₃B₇O₁₂ glass.
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P1-C7N4O8: improved stability and energy density via a covalent framework with uniform single bonds

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01055E, Paper

Zhixiu Wang, Yiqing Cao, Jing Zhang, Lei Zhao, Wencai Yi
Construction of uniform single bonds is an effective strategy to store more energy in stable energetic materials, much like storing more water in a wooden barrel with uniform edges.
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Accelerating geometry optimization via Grassmann-DIIS extrapolation

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01718E, Paper

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Zihui Song, Ka Un Lao
G-Ext-DIIS provides a black-box, fully ab initio strategy for accelerating geometry optimization through improved SCF initial guesses, routinely reducing total SCF iterations by 20–30% with negligible computational overhead.
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From aggregation to detection: AIEgen-based sensors for fluoride and cyanide monitoring

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01550F, Review Article

Sanjana Das, Gopal Das
Aggregation-induced emission luminogens (AIEgens) enable selective detection of fluoride (F⁻) and cyanide (CN⁻) via an “aggregation-to-detection” strategy, enabling rapid, reliable and real-time sensing for environmental and biological applications.
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Role of hydroxy substitution on the conformation and excited state dynamics of chalcone

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00585C, Paper

Surajit Kayal, Brijesh Kumar Mishra, Nishant Dhiman
Excited-state twisting motion of 2-hydroxychalcone following ultrafast S₁← S₂ internal conversion.
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Unraveling the effects of surface functional groups and assembly orientations on the interfacial mechanics of MXene/Silk composites

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00525J, Paper

Changji Yin, Chunbao Du, Jiahao Qin, Songwen Tan, Gang Zhang, Jing He, Yuan Cheng
Synergistic effects of MXene surface functionalization and silk fibroin alignment angles on the mechanical performance and interfacial failure modes.
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Reactive machine-learned potentials for fluoropolymer binders: unified physical and chemical property validation

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01325B, Paper

Huanyu Zhu, Mingjie Wen, Dongping Chen, Qingzhao Chu
An MLP model for amorphous F23 polymers shows dual-predictive power: it determines the glass transition temperature (T_g) from specific volume changes on cooling and captures the tensile response.
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Mechanistic insights into lysozyme interactions with MWCNTs and cholinium-based ionic liquids: a tripartite IL–NP–protein interaction study supported by molecular dynamics simulations

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01082B, Paper

Pannuru Kiran Kumar, Indrani Jha, Anjeeta Rani, Sahil Kohli, Sheldon Sookai, Latifa Negadi, Indra Bahadur, Pannuru Venkatesu
The results establish a synergistic stabilizing effect in the Lys–MWCNT–[ChCl] system and a counteracting destabilizing effect in the Lys–MWCNT [ChAc] system.
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Drug-dependent modulation of micelle morphology and encapsulation in Triton X-100 systems

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04113A, Paper

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Melissa Jade Mitchell, Hrachya Ishkhanyan, Martin B. Ulmschneider, Christian D. Lorenz
This study reveals how drug-specific molecular features distinctly modulate Triton X-100 micelle morphology, encapsulation efficiency, and interaction patterns.
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Exponential depth decay in Sridhara-compressed VQE simulation for molecular energy ranking

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04680G, Paper

Dennis Lima, Saif Al-Kuwari
Adapting the block Sridhara method results in an exponential decay in Hamiltonian depth for polycyclic aromatic hydrocarbons, motivating matrix algebra improvements for quantum advantage in VQEs.
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Multistability of graphene nanobubbles

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01011C, Paper

Alexander Savin
Using He, Ne, Ar, Kr, and Xe atoms as a model system, it is demonstrated that graphene nanobubbles on flat substrates are multistable systems. A nanobubble can adopt multiple stable...
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Structural trends of tryptophan dimer: hydrogen bonding versus π-stacking from an energy decomposition analysis perspective

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01521B, Paper

Open Access

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Rajan Rai, Leah B Casabianca, Justin Talbot
Identifying the energetic and structural properties of amino acid monomers that drive dimer formation can provide key insights into the non-covalent interactions responsible for their association. In this work, density...
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Activation of Methane by the Tantalum Trioxide Anion, TaO3–

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01899H, Paper

Open Access

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Tatsuya Chiba, Turbasu Sengupta, Shiying Wang, Martin Tschurl, Ulrich Heiz, Shiv N Khanna, Kit Bowen
To better utilize abundant supplies of methane, a catalyst is needed that can selectively activate it. Studies of the reactivity of methane with ions in the gas phase can provide...
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Integrated First-Principles, SCAPS-1D, and ML framework for Numerical modelling and performance optimization of BaXS3 (X= Zr, Hf) based Perovskite Solar Cells

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01150K, Paper

Sunidhi Raj, Niladri Patra
Chalcogenide perovskites (CPs) have recently emerged as a viable alternative for solar cell applications due to their enhanced stability, eco-friendly elemental composition, and potential for more economical, scalable manufacturing. However,...
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Dynamics of CO2 activation by gas-phase transition metal ions: the importance of intersystem crossing

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01235C, Perspective

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Marcel Meta, Yang Liu, Hua Guo, Jennifer Meyer
Energy and angle differential cross sections show a competition between spin changing and conserving pathways for CO₂ activation by transition metal ions in the gas phase. The intersystem crossing acts as bottleneck leading to indirect dynamics.
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Low-Temperature C-C Coupling of CH4 and CO2 over Rh1/UiO-66-H Single-Atom Catalyst: insight from DFT calculations

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01308B, Paper

Wen-Yue Lv, Chun Zhu, Yufu Zhong, Haiyan Wang, Tao Dong, Ruoya Wang, Jing-Ning Gao, Qian Zhu, Jin-Xia Liang, Jun Li
Direct C–C coupling of CH₄ and CO₂ to CH₃COOH is a promising 100% atom-economic route, but kinetically hindered by the high inertness of the two reactants. In this work, we...
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Disruption of chain structures leads to ultralow lattice thermal conductivity of A2SnS5 (A = Sr, Ba)

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01706A, Paper

Zhiping Fang, Hui Zhang, Ning Wang, Shuli Li, Yanchun Xu, Yanhui Liu, Tian Cui
Low lattice thermal conductivity is a crucial property of crystalline materials in thermoelectric and thermal-insulation applications. This work employs density functional theory to systematically study the thermal transport properties of...
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Stress dependent thermoelectric properties in blue-phosphorene-nanoribbon-based heterojunctions

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01713D, Paper

Han-Rui Deng, Shi-Hua Tan, Ben-Gang Bao, Dan Wu, Gui-Hong Wu, Xiao-Fang Peng
Mechanical strain is a powerful degree of freedom for modulating the thermoelectric performance of quantum structures. Herein, combining density functional theory and the nonequilibrium Green’s function method, we systematically investigate...
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Grammatical Evolution-Based Desing of Nucleotic Analogs for SARS-CoV-2's Replication-Transcription Complex.

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D5CP03617H, Paper

Oliver A Landa, Erik Díaz-Cervantes, Adán Bazán-Jiménez, Miguel A. Vazquez, Marco Aurelio Sotelo-Figueroa, Marco Antonio García-Revilla
In the context of De Novo structure based drug design, the rise of in silico tools shows a promising strategy to search new molecules to address several diseases. In this...
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DFT investigation of (Ca(OH)2)n clusters: structural motifs and implications for early-stage aggregation

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01529H, Paper

Misganew T. Belachew, Sada Husen, Taye B. Demissie, Getachew G. Kebede
Understanding the early stages of calcium hydroxide formation is important for applications in cement chemistry, catalysis and thermochemical energy storage.
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Attraction and actuation of water nanodroplets on MoS2/MoSe2 lateral heterostructure films

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01405D, Paper

Wei Si, Hong Wang, Yanlin He, Yaye Song
A gradient-tunable MoS₂/MoSe₂ heterostructure film is employed to control the motion of water nanodroplet. The transport behavior is predominantly governed by differences in vdW interactions and surface wettability between MoS₂ and MoSe₂.
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High-entropy Na layered oxide facilitating reversible oxygen capacity

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01824F, Paper

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Jongbeom Kim, Taesoo Kim, Juncheol Hwang, Sangho Yoon, Seokhyun Lee, Chunjoong Kim, Jungjin Park, Duho Kim
Achieving nonhysteretic and reversible (nHR) oxygen redox in sodium-ion batteries(SIBs) is critical for enhancing their energy density and practical viability. Herein, we present a high-throughput computational framework that integrates machine...
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Self-Intercalation Strategy for Enhanced Transport in All-MoX 2 (X = S, Se) Lateral Heterostructures: A First-Principles Study

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01386D, Paper

Huan Wang, Xiaojie Liu, Hui Wang, Haitao Yin
To address the challenge of developing post-Moore-era field-effect transistors, we propose a self-intercalation (si) strategy that converts semiconducting MoX2 (X = S, Se) into a metallic si-MoX2 phase, enabling the...
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High-Throughput Screening of M-Based Layered Compounds as Solid-State Electrolytes for Chloride-Ion Batteries

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00997B, Paper

Mengqi Wu, Chenyang Jing, Dexing Wang, Penglai Gong, Ruqian Lian
The development of solid-state electrolytes (SSEs) for chloride-ion batteries (CIBs) has lagged significantly behind that of electrode materials, primarily due to the difficulty in simultaneously achieving high structural stability, electronic...
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Molecular-level investigation on the performance of ionic liquids on Co extraction

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01796G, Paper

Kailin Diao, Yayi Yi, Shaoyi Jiang, Timing Fang, Jiahui Zhang, Xiaomin Liu, Zhezheng Ding
Cobalt (Co), a highly valuable transition metal with unique physical properties, has been widely used as battery material and significantly satisfies the demand of the rapid development of electric vehicles....
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Molecular weight-dependent control of interfacial intermixing and dopant aggregation: a design principle for efficient solution-processed OLEDs

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01272H, Paper

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Seok Hwan Jang, Jae Yeong Jeong, Jin Hong Park, Jun Young Kim
Molecular-weight engineering of the TFB HTL modulates dopant aggregation and interfacial mixing, transforming the color purity, morphology, and stability of solution-processed phosphorescent OLEDs.
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Scanning tunneling microscopy of ferrocenecarboxylic acid assemblies on Ag(111): a comparison to Au(111)

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00626D, Paper

Open Access

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Benjamin R. Heiner, Kaitlyn M. Handy, Alex L. Walter, Jacob P. Petersen, S. Alex Kandel
A study of ferrocenecarboxylic acid two-dimensional crystal polymorphs adsorbed onto the surface of Ag(111) and how they differ when compared to the surface structures on Au(111).
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Ultraviolet perfect absorption leveraging bound states in the continuum in Al/SiO 2 hybrid system

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00231E, Paper

Jie Hu, Yuting Wu, Mingyang Tian, Jie Zheng, Jianqi Zhu, Ling Li
The bound states in the continuum (BICs), coupled resonance in non-Hermitian system, is typically manifested by a zero linewidth and an infinite resonance quality factor. These unique features facilitate various...
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Concentration–transferable deep potential molecular dynamics: unraveling component–structure–transport in molten LiF–BeF2–EuF2

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01507G, Paper

Yuanyuan Jiang, Xuejiao Li, Yu Gong
Increasing EuF₂ content in molten FLiBe induces Eu–F–Be polarization and a nonlinearly raises in viscosity, a change thermodynamically related to the decay time and dissociation energy barriers of cation–F bonds.
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In silico approach towards nanostructuring of dysprosium bis(amide)–alkene based single-ion magnet onto 1D, 2D, and 3D Network

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01573E, Communication

Kusum Kumari, Saurabh Kumar Singh
From single-molecule magnets to nanostructured architectures: electronic structure and magnetic anisotropy studies of dysprosium(bisamide) alene single-ion magnets anchored on CNT(20,0), Au(111), and MOF-177.
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In-depth insight into the corrosion inhibition mechanism of Panax notoginseng leaf extract on the corrosion of mild steel in an acidic environment

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01306F, Paper

Ning Xu, Xiaobei Yang, Xiaojie Ma, Bokai Liao, Qinghua Zhang
Panax notoginseng leaf extract was studied as a mild steel corrosion inhibitor, achieving an inhibition efficiency of 99.1% at 400 mg L⁻¹, with its inherent inhibition mechanism revealed via first-principles calculations.
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Determining the binding strength of phenolic anchoring groups on hydrated WO 3 surfaces

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00628K, Paper

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Matthias Knodt, Lukas M Mayer, Emmi Gareis, Stephan Kümmel, Frederike von der Haar, Gerald Hoerner, Linn Leppert, Birgit Weber, Roland Marschall
WO3 has many properties that make it a promising anode material for photoelectrochemical water splitting. However, its practical use is limited by its moderate efficiency. Anchoring a co-catalyst to the...
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Molecular Origin of the Viscoelastic Transition in Molecular Granular Materials: Insights from Molecular Dynamics Simulations

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01340F, Paper

Chen Dong, Junsheng Yang, Panchao Yin
The molecular granular materials (MGMs) constructed from the simple packing of molecular clusters (MCs) demonstrate both resilient elasticity and feasible processability; however, the molecular understanding is still vague. Herein, coarse-grained...
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Ab-initio molecular dynamics simulations evidence the templating role of cations in the green rust sulfate structure

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00496B, Communication

Open Access

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Adam Nelson, Christian Ruby, Erwan André, Damien Cornu
The intercalation of sodium into green rust sulfate, a layered double hydroxide (LDH), has been proposed to explain its large interlayer spacing (~11 Å). We compare structures with and without...
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A minor substituent modification leads to a large change in photophysics: 9,20-dialkyl-substituted porphycenes

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01735E, Paper

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Arkadiusz Listkowski, Roman Luboradzki, Michał Gil, Aleksander Gorski, Jacek Waluk
Porphycene - constitutional isomer of porphyrin - exhibits spectral and photophysical properties that surpass those of the parent macrocycle in the context of potential applications. Three novel derivatives of porphycene...
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Fluorine-free lithium-based flexible iongel electrolytes: Stretchability versus diffusivity

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00970K, Paper

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Andrei Filippov, SAYANTIKA BHAKTA, Oleg I. Gnezdilov, Rafal Sliz, Oleg N. Antzutkin, Faiz Ullah Shah
We report on the translational dynamics of ions in iongels prepared using flexible lithium salt comprising (2-methoxyethoxy)acetate (MEA) anion, ethylene glycol (EG) and polyvinyl alcohol (PVA). 1 H and 7...
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The effect of ruthenium oxidation on the decomposition of SiH4

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01417H, Paper

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Ester Perez-Penco, Jonathon Cottom, Emilia Olsson, Roland Bliem
Silane (SiH₄) decomposes efficiently on Ru(0001) and on Ru(0001) with a thin Ru oxide layer up to saturation coverages close to a single layer. The bulk-like RuO₂ phase is fully inert towards SiH₄ decomposition at room temperature.
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Strain-induced magnetic transition and exchange competition in a metallic Cr2SbS monolayer with high Néel temperature

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01681B, Paper

Wanting Han, Xin Qu
Cr₂SbS monolayer: robust antiferromagnetism (T_N = 908 K). Biaxial strain induces AFM-to-FM transition and switches magnetic easy axis from out-of-plane to in-plane.
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Exploring the terahertz absorption spectra of aqueous guanidinium chloride solutions using polarizable models for water and the salt

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04710B, Paper

Deepika Sharma, Amalendu Chandra
We have presented calculations of the terahertz absorption spectra of aqueous guanidinium chloride (GdmCl) solutions through molecular dynamics simulations using polarizable models for both water and the ions.
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Organic–inorganic hybrid metal halides for room-temperature phosphorescence

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00362A, Review Article

Ying Han, Cheng Zhu, Qi Chen, Xinping Zhang
This review summarizes recent progress of room-temperature phosphorescent hybrid metal halides in lead-based, lead-free and ion-doped systems, introduces their encryption, sensing and LED applications, and prospects future developments.
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Evidence for the demixing of miscible binary liquids in mesoporous glass

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00818F, Paper

Niklas Siebert, Anam Sara, Pascal Merle, Carlos Mattea, Siegfried Stapf, Christian Dreßler
NMR relaxation and diffusion experiments reveal that acetone and cyclohexane demix in nanoscopic confinement: acetone molecules preferentially adsorb onto the silica surface.
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Diameter-dependent multiple proton jumps dictate hydronium and hydroxide transport in carbon nanotubes

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00882H, Paper

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Marcos F. Calegari Andrade, Margaret L. Berrens, Aleksandr Noy, Tuan Anh Pham
Extreme confinement in nanofluidic channels give rise to unusual proton transport in water.
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Fluorination switches CO–arene binding to a π-hole regime, enabling nonclassical carbonyl behaviour

Phys. Chem. Chem. Phys., 2026, 28,14359-14362
DOI: 10.1039/D6CP01323F, Communication

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Imanol Usabiaga, Weixing Li, Camilla Calabrese, Ahmet Altun, Assimo Maris, Sonia Melandri, Giovanni Bistoni, Luca Evangelisti
Rotational spectroscopy reveals that fluorination switches CO–arene interactions to a nonclassical lp⋯π-hole binding motif.
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Correction: An atomic layer deposition diffusion–reaction model for porous media with different particle geometries

Phys. Chem. Chem. Phys., 2026, 28,15035-15036
DOI: 10.1039/D6CP90052F, Correction

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Niko Heikkinen, Juha Lehtonen, Riikka L. Puurunen
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Molecular insights into the effect of small molecule impurities in the ring-opening polymerization of [PCl2N]3 using quantum mechanical analysis

Phys. Chem. Chem. Phys., 2026, 28,14923-14935
DOI: 10.1039/D5CP05068E, Paper

Open Access

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

Yuan Xue, Carrie R. Salmon, Valentin Gogonea
This is the first theoretical investigation that systematically analyzes the interactions between the hexachlorophosphazene, [PCl₂N]₃, and small molecule impurities H₂O and HCl in a 1 : 1 stoichiometric ratio.
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Temperature-dependent dielectric function in plasmonic nanobubble formation

Phys. Chem. Chem. Phys., 2026, 28,14417-14427
DOI: 10.1039/D6CP00200E, Paper

Yukun Ji, Huaxin Li, Jiaqi Sun, Yatao Ren, Hong Qi
A coupled model that incorporates the temperature dependence of the dielectric constants of gold and water is established. The gradual decrease in the absorption cross-section of the gold nanoparticle prolongs the nanobubble nucleation time.
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Role of unsaturation in governing synergistic micellization and interaction energetics in ionic liquid–fatty acid systems

Phys. Chem. Chem. Phys., 2026, 28,14872-14890
DOI: 10.1039/D6CP01484D, Paper

P. Rajput, J. Kashiyani, V. Prajapati, U. Dani, J. K. Barot, V. Patel, M. Khimani, J. K. Parikh, K. Kuperkar, P. Parekh
Self-assembly of C₁₀C₁₀mim Cl with sodium oleate and sodium linoleate forms stable mixed micelles with enhanced hydrophobic domains, leading to improved micellization behavior and efficient ibuprofen solubilization in aqueous medium.
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Correction: Capturing electronic substituent effect with effective atomic orbitals

Phys. Chem. Chem. Phys., 2026, 28,15034-15034
DOI: 10.1039/D6CP90098D, Correction

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Gerard Comas-Vilà, Pedro Salvador
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Intersystem crossing in 5-azacytosine: time-resolved photoelectron and quantum-chemical insights into the effect of aza substitution on cytosine

Phys. Chem. Chem. Phys., 2026, 28,14848-14861
DOI: 10.1039/D6CP00605A, Paper

Open Access

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Bijay Duwal, Antonio Carlos Borin, Susanne Ullrich
Tautomerism influences the photophysics of aza-substituted cytosine. Internal conversion to the ground state dominates in both tautomers of 5-azacytosine. Measurable intersystem crossing to the triplet manifold is only observed in the keto tautomer.
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Computational modelling workflows for metal–organic polyhedra in The World Avatar

Phys. Chem. Chem. Phys., 2026, 28,14828-14838
DOI: 10.1039/D5CP04871K, Paper

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Patrick W. V. Butler, Arravind Subramanian, Simon D. Rihm, Ari F. Fischer, Tej S. Choksi, Aleksandar Kondinski, Sebastian Mosbach, Jethro Akroyd, Markus Kraft
Methods are benchmarked for refining in silico assembled metal–organic polyhedra and the results integrated into a knowledge graph for high-throughput screening.
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Monte Carlo simulations of ion correlations and transport in highly concentrated liquid electrolytes

Phys. Chem. Chem. Phys., 2026, 28,14817-14827
DOI: 10.1039/D6CP00330C, Paper

Open Access

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Tabita Pothmann, Bernhard Roling
We used dynamic Monte Carlo simulations to study the influence of volume conservation, Coulomb interactions and attractive cation–solvent interactions on the transport properties of highly concentrated electrolytes.
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Photophysical and thermodynamic delineation of binding interactions of anticancer alkaloid chelerythrine towards triplex and duplex DNA structures: a comparative approach

Phys. Chem. Chem. Phys., 2026, 28,14800-14816
DOI: 10.1039/D6CP00161K, Paper

Rapti Goswami, Himal Das, Lopa Paul, Amar Ghosh, Susmita Chowdhury, Ribhu Banerjee, Suman Das
Higher-order nucleic acid structures have garnered attention nowadays in the field of active cancer research owing to their wide range of applications in gene regulation and targeted gene therapy.
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Bending-induced modulation doping: a promising tendency in silicon nanowires

Phys. Chem. Chem. Phys., 2026, 28,14792-14799
DOI: 10.1039/D6CP00722H, Paper

Yue-han Li, Yue Zhang, Su-yang Zhang, Zun Xie, Zhao Liu
Bending silicon nanowires drives smaller dopants to the compressive side and carriers to the tensile side, enabling spatial separation—a promising concept for modulation doping without heterostructures.
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