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

Stabilizing Antiaromatic C13 through Metal Encapsulation: A Dual Stabilization Mechanism Achieving Closed-Shell Noble-Gas-Like Metal Centers and Double Aromaticity

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01541G, Paper

Yan-Zi Yu, Lu Zhao, Jing Chen, Shi-Bo Cheng
Cyclo[13]carbon (C₁₃) is inherently antiaromatic and unstable, with an open-shell triplet ground state. Here we show, via first-principles calculations, that encapsulating an alkaline earth atom (M = Ca, Sr, and...
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Monitoring the effects of salt background, alkalinity and temperature on MS2 bacteriophage behaviour via solvatochromism, metachromasia and chemical kinetics

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00680A, Paper

Open Access

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

Anna Laguta
Visible spectroscopy and the fading kinetics of malachite green and crystal violet were used as probes for studying the behavior of the bacteriophage MS2 in solution under the influence of temperature, salt, and pH.
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A general hydrogen-bond connectivity descriptor based on graph theory

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00965D, Paper

Open Access

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

Nico Di Fonte, Isabella Daidone, Laura Zanetti-Polzi
A graph-theory framework allows hydrogen-bond network mapping beyond the first solvation shell, capturing local connectivity and long-range organization.
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NaMgX3 (X = Cl, Br) for solid electrolyte interphases: atomistic insights into defects, surfaces and doping strategies

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01022A, Paper

Open Access

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Yohandys A. Zulueta, Bao-Ngan Nguyen-Ha, Minh Tho Nguyen
Progress in metal-ion batteries depends on engineered solid electrolyte interphases with tunable defect chemistry and robust mechanics.
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Structural evolution, superconductivity, and high carrier mobility of anti-perovskite Ca3BiX (X = H, N, P): first-principles calculations

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01043A, Paper

Jingjing Chen, Yangbo Li, Miao Yu, Zhengwei Tang, Xiaoyu Kuang, Aijie Mao
The structural evolution, carrier mobility, and superconductivity of Ca₃BiX (X = H, N, P) were studied over 0–100 GPa, revealing notable T_c in Pm̄m Ca₃BiH at 50 GPa and high mobility in Pnma Ca₃BiP.
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When Does Cytosine Dimerize? A Protonation Window for the Charge- and Resonance-Assisted [CytH+…Cyt] Synthon

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00954A, Communication

Olga Książkiewicz, Marcin Palusiak, Zdzisław Kinart, Kinga Wzgarda-Raj
This study defines the conditions under which protonated cytosine dimers prevail in nitrocarboxylate salts. X-ray diffraction reveals the solid-state assemblies, calorimetry determines the relevant protonation window, and DFT explains how...
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Membrane-Mediated Allosteric Modulation of the κ-Opioid Receptor by Nitrous Oxide

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01288D, Paper

Pu Jiang, Cong Zhang, Penghui Li, Yibo Wang, Xiaohui Wang
Nitrous oxide (N₂O) is a widely used inhalational analgesic whose antinociceptive effects depend critically on the κ-opioid receptor (KOR) and its endogenous ligand dynorphin (Dyn). Although N₂O is known to...
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A Novel Model System for Investigating Molecular Dynamics: Selenosteroids

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00900J, Paper

Izabella Jastrzebska, Marta Malinowska, Tomasz Pawlak, Anna Kamińska, Marcin Górecki, Rafał Dolot, Piotr Paluch
This paper presents a new molecular dynamics system observable in steroidal selenides. The system was investigated using a pair of epimeric selenosteroids derived from the naturally occurring compound hecogenin. These...
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Single-atom versus dual-atom catalysts on β12 -borophene for reversible Li-CO2 batteries: d-d orbital hybridization toward ultralow overpotential

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01960A, Paper

Jing Xu, Xueru Wang, Wenxuan An, Yuan Li, Jifa Fu, Wenxi Han, Jinghao Zhang, Yuqi Qiu, Wei Xing, guang zhao, Hao Ren, Lianming Zhao
Li-CO2 batteries have attracted considerable attention due to their dual functions in energy storage and CO2 utilization.However, their practical application remains hindered by large overpotentials and poor cycling stability. Based...
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Is Range Separation Always Necessary for Modelling TADF Emitters? A Benchmark Study of B3LYP on Dispersion-Corrected Geometries vs. Tuned ωB97X-D

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00979D, Paper

Sanyam ., Nishi Tejiyan, Krishna Singh, Anirban Mondal
Thermally activated delayed fluorescence (TADF) emitters are commonly modeled using optimally tuned range-separated density functionals to capture their charge-transfer–dominated excited states. However, the necessity of such tuning remains an open...
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Charge Transfer-Driven Modulation of Hydrogen Evolution Activity in NiCo LDHs via Main Group and 4d Metal Doping

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01397J, Paper

An Yi, Huimin Hu, Jin-Ho Choi
Layered double hydroxides (LDHs) are promising electrocatalysts for the oxygen evolution reaction (OER); however, their catalytic activity toward the hydrogen evolution reaction (HER) remains limited. Developing bifunctional catalysts that are...
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Capture and complexation of carbon monoxide using NHC and its boron analogs: a computational study

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00474A, Paper

Aswathy Jayaprakash, Anna Jose, Elambalassery G. Jayasree
CO capture by NHC and NHB ligands proceeds via a stepwise mechanism, with initial NHC coordination to the carbon of CO being favored over the high-barrier concerted pathway.
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Electronic structure modulation via curvature engineering enables C–C/C–N coupling on Co–graphdiyne for selective CO2 reduction

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01253A, Paper

Jofrey J. Masana
Tubular curvature improves catalytic performance by redistributing charge, reducing hydrogen evolution, and lowering energy barriers. It also promotes efficient C–C coupling, enabling easier formation of C₂H₄.
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Tuning the metal–support interactions in transition metal-anchored heteroatom-doped graphene single-atom catalysts

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00932H, Review Article

Open Access

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Angelina N. van Dam, Pascal Vermeeren
This review demonstrates how the metal–support interactions of single-atom catalysts can be engineered by tuning vacancy size, tailoring heteroatom dopants, and selecting the catalytically active transition metal center.
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Synergistic effects of K-atom rattling, anisotropy, and antibonding states on high thermoelectric performance in KAuSe2

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00855K, Paper

Jiayao Wang, Luman Shang, Shuming Zeng, Yu Wu, Chenhan Liu
This study reveals the synergistic roles of structural rattling, anisotropy, and antibonding states in KAuSe₂ using first-principles calculations and Boltzmann transport theory.
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Synthesis and structural characterization of a nonaromatic dithia-di-2,6-naphthioctaphyrin(1.0.0.1.1.0.0.1)

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01024E, Communication

Hao Chen, Jiaxin Ding, Yirong Tang, Zongqi Zhang
A naphthalene unit was incorporated into an expanded porphyrin framework through a straightforward synthetic route to afford a dithia-di-2,6-naphthioctaphyrin(1.0.0.1.1.0.0.1).
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HyDRA-II: spectroscopic results and BEsT guesses for the mono- and dihydrate blind challenge

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01096B, Communication

Open Access

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Margarethe Bödecker, Eaindra Lwin, Finn Knüppe, Noah O. Evers, Elisabeth Sennert, Moritz Niessner, Nils O. B. Lüttschwager, Martin A. Suhm
The experimental results of a vibrational blind challenge in the field of microhydration are presented and discussed.
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Atomistic insights into confinement and electric potential effects on the electric double layer of CO2/IL at slits

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04875C, Paper

Yiming Han, Xiang Wei
A critical pore size governs EDL formation, while positive polarization enhances CO₂ interfacial enrichment via coupled confinement and electrostatic effects.
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Nonadiabatic dynamics in the photodissociation of cis-HONO(Ã1A″,220)

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01448H, Paper

Zhibing Lu, Siting Hou, Peng Wang, Yu Zhang, Shihao Li, Fuyan Wu, Fan Li, Rongjing Guo, Daofu Yuan, Changjian Xie, Xueming Yang, Xingan Wang
Nonadiabatic dynamics play an essential role in unraveling complex chemical processes.
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Induced internal conversion as a probe of enhanced energy transfer in a plasmonic field

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01284A, Paper

R. Valiev, N. Ibrayev, A. Aimagambetova, E. Seliverstova
Nonradiative energy transfer in plasmonic donor–acceptor films is studied experimentally and theoretically using Förster theory and a quantum-chemical supermolecule approach treating transfer as internal conversion.
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Prediction of the mechanochemical reactivity of triarylmethane-based mechanophores using the constrained geometries simulate external force method

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00588H, Paper

Sumit Bera, Subhankar Sikder, Hemakesh Mohapatra
The CoGEF method was used to evaluate the factors affecting the performance of triaryl methyl mechanophores.
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Origin of hydrogen evolution activity of single-atom metals anchored on Stone–Wales defective graphene: a first-principles study

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01369D, Paper

Rui Sun, Zhongxu Wang, Lei Chen, Jingxiang Zhao
Single-atom catalysts TM@SW-graphene were systematically designed via DFT, in which Stone–Wales defects enable stable anchoring and electronic reconstruction, leading to optimized hydrogen adsorption and enhanced HER activity.
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Diameter-Dependent Multiple Proton Jumps Dictate Hydronium and Hydroxide Transport in Carbon Nanotubes

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00882H, Paper

Open Access

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

Marcos F. C. Andrade, Margaret Berrens, Aleksandr Noy, Tuan A Pham
Nanofluidic channels impose extreme confinement on water, giving rise to unusual transport phenomena of the liquid. However, how transport of hydroxide and hydronium ions is influenced by such confinement is...
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Composition-induced solvent effect regulation toward ultrafast and selective recovery of LCO cathodes from spent lithium-ion batteries

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00510A, Paper

Xuemin Jing, Ziyi Sun, Xinyue Xu, Guangxian Liu, Yanhong Lu, Yu Chen
A composition-induced solvent effect regulation (CSER) strategy is proposed for the ultrafast and highly selective recovery of Li from LCO cathodes of LIBs under mild conditions.
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Like-Charge Anion Pairing as a Mechanism for Ion Co-Localization in Charged Aqueous Droplets

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01638C, Paper

Open Access

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

Han Nguyen, Styliani Consta
Aqueous droplets serve as microreactors for chemical reactions in atmospheric and laboratory-generated aerosols. These droplets frequently carry excess charge, ranging from a small fraction of the Rayleigh limit to nearly...
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MFCC–DFT mapping of ligand recognition at the 5-HT2A receptor: energetic analysis of the interactions between serotonin, psychedelics, and antipsychotics

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00943C, Paper

W. S. Clemente Junior, K. S. Bezerra, E. G. C. Matias, J. I. N. Oliveira, U. L. Fulco
Our analyses revealed the interaction energies between the 5-HT_2AR and four molecules.
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Phase-dependent vacuum ultraviolet photochemistry of diacetylene ices: implications for Titan chemistry

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00419A, Paper

Larissa Lopes Cavalcante, Helen Elizabeth Maynard-Casely, Edith C Fayolle, Morgan Leigh Cable, Tuan Hoang Vu, Robert Hodyss, Courtney Ennis
The photochemical processing of organic ices is a key driver of molecular complexity in planetary atmospheres and surfaces. On Titan, diacetylene (C4H2) has been detected in the atmosphere and is...
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Synergistic Modulation of Composite Donors and π-Spacers in Porphyrin Sensitizers for Enhanced Charge Transfer and Photovoltaic Efficiency: A DFT/TD-DFT Study

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01354F, Paper

Nan Yang, Dongsheng Liu, Haoran Ma, Yongchun Li, Siyi Wang, Bumaliya Abulimiti, Mei Xiang, Xiaoning Wang
Molecular engineering of porphyrin sensitizers is a key approach to enhancing the power conversion efficiency (PCE) of dye-sensitized solar cells (DSSCs). In this study, we systematically investigate the synergistic effects...
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Theoretical study of the reaction mechanisms, kinetics, and toxicity of acetyl peroxyl and hydroperoxyl radicals: Implications for atmospheric chemistry

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01247G, Paper

Weikang Xiao, Ling Liu, Feng-Yang Bai, Shaowen Zhang, Xiuhui Zhang
Acetyl peroxyl radical (CH3C(O)O2) is a key intermediate in the atmospheric oxidation of volatile organic compounds (VOCs). In clean regions (low NO), reactions with the hydroperoxyl radical (HO2) dominate the...
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Prediction of self-diffusion coefficients via a hybrid PCP-SAFT+ANN model incorporating COSMO-SAC sigma-profile descriptors

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01425A, Paper

Open Access

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Aliakbar akbar Roosta, Nima Rezaei, Hamid R Godini
prediction remains difficult due to the strong influence of thermodynamic conditions (temperature and pressure) and molecular characteristics such as size, shape, and intermolecular forces. In this study, a hybrid predictive...
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Intrinsic origin of anomalous double-layer capacitance on Pt(111) revealed by grand canonical density functional theory

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01795A, Communication

Jordan Clive Barker, Jessica Jein White, Assil Bouzid, Willian Wen, Yun Wang
Interfacial solvent structure is a key determinant of electrocatalytic kinetics, yet the anomalous capacitance of Pt(111) remains a subject of ongoing debate.
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First water-to-ligand substitution dictates Co2+/Ni2+ extraction selectivity

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00202A, Paper

Open Access

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Kailong Zhang, Yuxuan Zhang, Bin Ji, Rick Honaker, Isabel C. Escobar, Jian Shi, Qing Shao
First water-to-ligand substitution step exhibits highest free energy gap and controls solvent extraction selectivity.
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Ion dynamics in closo-hydroborates Ag2[B10H10] and Tl2[B10H10]: 1H, 11B and 205Tl NMR studies

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00324A, Paper

Olga A. Babanova, Roman V. Skoryunov, Alexei V. Soloninin, Varvara V. Avdeeva, Svetlana E. Nikiforova, Irina V. Kozerozhets, Elena A. Malinina, Alexander V. Skripov
Ag₂[B₁₀H₁₀] and Tl₂[B₁₀H₁₀] belong to the family of closo-hydroborates which are considered as promising solid electrolytes for battery applications.
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Weak interactions in mixed symmetric and asymmetric self-assembled monolayers for perovskite solar cells: a classical molecular dynamics view

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01293K, Paper

Jun Tang, Hehuan Bai, Xiaoding Zhang, Jiayi Zhang, Jinge Han, Zhigang Zang, Ru Li
Modulating non-covalent interactions in blended SAMs stabilizes perovskite interfaces. Pairing structural asymmetry with geometric blending eliminates detrimental π–π stacking while boosting hydrogen bonds for maximized surface coverage.
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Unraveling thermal transport mechanisms in monolayer CrSi2N4 using machine-learned potentials

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01105E, Paper

Duohao Zhang, Xinlu Cheng, Hong Zhang
NEP-driven molecular dynamics and lattice dynamics calculations reveal that monolayer CrSi₂N₄ exhibits an ultrahigh thermal conductivity of 372 W m⁻¹ K⁻¹ at room temperature, governed by constricted three-phonon scattering phase space.
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Electronic structures of crystalline phases in poly(vinylidene fluoride) films probed by far- and deep-ultraviolet spectroscopy and quantum chemical calculations

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01459C, Paper

Yumeka Ono, Nami Ueno, Ichiro Tanabe
FUV–DUV spectroscopy directly probes crystalline phase-dependent electronic structures in PVDF, revealing how intermolecular interactions modulate transition energies.
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From CAT-like to POD-like enzymatic activity of Cu-BHT tuning by substrate engineering

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00993J, Paper

Ting Wang, Liyuan Wang, Hongsheng Liu, Zhongran Wei, Vitaly Ksenevich, Juan Hou, Junfeng Gao
SiO₂ loading regulates the enzyme-like activity of single-layer Cu-BHT from CAT-like to POD-like.
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Tuning contact properties in MoSi2N4 van der Waals heterostructures with Janus metals: realizing Ohmic contacts

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01003B, Paper

Shiying Guo, Siqi Yang, Ying Wang, Chen Zhuang, Han Li, Jing Pan
M1B forms n-type Ohmic contacts with MoSi₂N₄ at both vertical and lateral interfaces, characterized by high tunneling probability, offering a theoretical basis for contact engineering in MoSi₂N₄-based electronics.
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Voronoi-based analysis linking microscopic void evolution to macroscopic swelling in supercritical CO2-saturated polymers

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP03558A, Paper

Chaofan Yao, Ze Liu, Shuang Wu, Linyan Yang, Lichun Bai
Voronoi free-volume maps relate EPDM swelling in scCO₂ to pore structure. High ρ_CO₂ generates larger, heterogeneous voids, causing CO₂ edge enrichment and weaker expansion; higher T or lower polymer density promotes connectivity and penetration.
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Deep potential molecular dynamics study on the hydrogen bonding interactions and diffusion behavior of fluorine in wet-process phosphoric acid production

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00763E, Paper

Kangming Wu, Xiumin Chen, Jie Zhou, Wei Liu, Xinglong Fu, Zhicheng Gao, Guihua Zhu, Wei Jiang
Droplet vacuum model, DPMD model stripping defluorination: fluorine is affected by hydrogen bonding, leading to aggregation.
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Modelling magnetic confinement in two-dimensional quantum dots via gauge-invariant imaginary-time propagation

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04877J, Paper

Urvi Mukherjee, Nikhil Yenugu, Sangita Sen
Modelling magnetically confined states in two-dimensional quantum dots.
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Engineering halide composition to control structural and electronic properties in bismuth-based perovskite-inspired materials

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01132B, Paper

Open Access

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Michael Zambrano-Angulo, Adriana Pecoraro, Roberto Grisorio, Gian Paolo Suranna, Michele Pavone, Ana Belén Muñoz-García
Halide engineering in Cs₃Bi₂I_9−xBr_x tunes phase stability, octahedral distortion, band gap, and carrier transport, revealing optimal I/Br compositions for lead-free perovskite-inspired photovoltaic and photocatalytic materials.
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Interstellar ice embedded glycine response to H+/proton irradiation. A theoretical study

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00651E, Paper

Open Access

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Maysa Yusef-Buey, Dahbia Talbi, Mathias Rapacioli, Tzonka Mineva
We investigate the ionisation mechanism of ice-embedded glycine under H⁺ irradiation at kinetic energies of 1, 10, and 100 keV by studying charge and energy deposition dynamics.
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Theoretical investigation of high-performance MXY (M = Mo/W, X = S/Se, and Y = Se/Te) Janus monolayers for photovoltaic and optoelectronic applications

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00524A, Paper

Rafia Anar, Muhammad Bin Javed, Huda A. Alburaih, S. Nazir
Herein, MXY (M = Mo/W, X = S/Se, and Y = Se/Te) Janus monolayers (JMLs) are theoretically investigated to explore their numerous photovoltaic/optoelectronic (PV/OE) features.
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Novel core-shell structured Fe@Al₂O₃ nanofibers by atomic layer deposition as a high-performance microwave absorbent

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01723A, Communication

Xiaoqiang Li, Jun Xiang, Jingnan Yang, Kaiyin Zhang
Novel 3D Fe-NFs@Al2O3 composite nanofibers are developed as an advanced microwave absorption material. The minimum reflection loss can achieve -57.9 dB at 13.6 GHz at 1.65 mm with 30 wt%...
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Unveiling the Effects of Nitrogen Doping and Stacking Sequences on the Electronic Structure of Imine-Based 2D Covalent Organic Frameworks †

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D5CP04370K, Paper

Diksha Srivastava, Showkat Mir, Deepti Rajpoot, Jayant K Singh, Thiruvancheril G Gopakumar
Two-dimensional (2D) covalent organic frameworks (COFs) are emerging as an innovative class of 2D molecular materials with tunable electronic and optical properties, which opens up potential for diverse applications in...
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Accurate adsorption energies of carbon-species on copper catalysts

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00815A, Paper

Yuhui Bai, Zhenbin Wang
PBE-D3/M06 delivers chemically accurate adsorption energies for carbon species on copper at low computational cost.
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Bandgap transition and second-harmonic generation in ABC and ACB stacked γ-trilayers of Janus-Ga2SeTe

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01137C, Paper

Fulong Hu, Xinyu Zhang, Jingyuan Qiao, Qixuan Zhong, Lei Li, Jingzhi Shang
This article reveals a stacking-dependent odd-layer effect in Janus-Ga₂SeTe trilayers, a dramatic contrast in the nonlinear d₃₃ constant (93.6% in γ[ABC] vs. 15.9% in γ[ACB]), and an external-electric-field induced bandgap transition in γ[ACB].
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Study of line tension and its impact on protein organization in model domain-forming membranes

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01175F, Paper

Shivam Gupta, Taraknath Mandal
Membrane domains, commonly referred to as lipid rafts, play a crucial role in numerous cellular processes; however, the factors governing their stability and associated protein organization remain debated.
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The effect of localisation imprecision on quantification of the directionality of motion for single particle tracking applications

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00367B, Paper

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Paula Melero Martinez, Christoffer Åberg
When observing particles in microscopy their position can only be determined with a certain precision. Such localisation imprecision leads to an anti-persistent bias when evaluating the directionality of movement, even for stationary particles.
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Ion-specific regulation of epoxy conversion and hydroxyl migration on graphene oxide

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00536E, Paper

Jianjun Jiang, Yusong Tu, Zonglin Gu
The dynamic behavior of oxygen-containing functional groups on the surface of graphene oxide (GO) is crucial to its various applications.
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Tuning the ORR on graphene-MN4 single-atom sites via 2D TMD coupling

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00844E, Paper

Yue Dong, Zheng-Zhe Lin
Interfacial coupling between MN₄ single-atom catalysts and 2D TMD substrates induces charge transfer and shifts the absolute d-band center, enabling rational tuning of ORR intermediate adsorption and catalytic activity.
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Theoretical exploration of NIR-II circularly polarized luminescence in open-shell boron-embedded pyrene–naphthalene helicenes

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00132G, Paper

Qianqian Yang, Hui Wang, Govindarajan Saranya, Yurao Liu, Linlin Zhang, Chunfang Zhang
A central boron embedded structure (B-6-PP) yields narrow-band NIR-II emission due to reduced transition dipole moment, non-orthogonal angle to transition dipole, lowest reorganization energy and relatively small Huang–Rhys factor for D₁ → D₀.
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Phase behaviour of liquid CO2 with an impurity of water: influence of CO2 hydrate

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01072E, Paper

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Hideki Tanaka, Masakazu Matsumoto, Takuma Yagasaki, Munetaka Takeuchi, Yoshihito Mori, Takumi Kono
The solubility of water in liquid CO₂ coexisting with CO₂ hydrate or liquid water is evaluated in order to investigate the thermodynamic conditions to avoid the formation of CO₂ hydrate in the transportation processes of liquid CO₂.
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Ab initio insights into plasmonic and strong-field contributions to H2 dissociation on silver nanoshells

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00674D, Paper

Open Access

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Natalia E. Koval, J. Iñaki Juaristi, Maite Alducin
A time-resolved ab initio study separates plasmon excitation from strong-field effects during laser-induced H₂ dissociation on silver nanoparticles, offering insight into modeling plasmon-enhanced nanocatalysis.
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Rethinking ytterbium(III)-based single-molecule magnets – why trigonal planar doesn’t work

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00785F, Paper

Vinicius K. Fagundes, Egidio Dias Viegas, Marcus J. Giansiracusa
A computational comparison of Er(III) and Yb(III) symmetry-constrained coordination environments. Yb(III) systematically shows worse anisotropy even in high symmetry environments, justifying its limited molecular magnetism performance.
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Correlating NMR H/D Exchange Kinetics with IR Red Shifts: Towards a Comprehensive Scale for Intermolecular Hydrogen Bond Strength

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00710D, Paper

Supravat Roy, Sourav Mandal, Aloke Das
In Infrared (IR) spectroscopy, the red shift in the stretching frequencies of hydrogen bond donors serves as a reliable marker for hydrogen bond strength. However, a similar yardstick based on...
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First-Principles Study on the Stabilization of P2-Na2/3Ni1/3Mn2/3O2 by Lithium Doping

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01479H, Paper

Yao Jiang, Yipu Zhang, Zishen Wang, Andrew Hong, Xiaohe Song, Jia-Xin Zheng, Xinlu Li, Chuying Ouyang
Lithium doping can effectively mitigate the rapid capacity fade of layered oxide cathode materials for sodium-ion batteries, but the underlying mechanism remains unclear. In this study, by using first-principles calculations,...
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Fluorination switches CO–arene binding to a π-hole regime, enabling nonclassical carbonyl behaviour

Phys. Chem. Chem. Phys., 2026, Advance Article
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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Theoretical Design of Self-Assembled Hole Transport Materials Based on π-Conjugation Engineering for Inverted Perovskite Solar Cells

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01305H, Paper

Xiaorui Liu, Hang Deng, Xing Liu
Tailored self-assembled hole-transporting materials (SA-HTMs) have been shown to be an effective approach to enhance the performance of inverted perovskite solar cells (PSCs). Based on a π-conjugation engineering strategy, we...
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Correction: An atomic layer deposition diffusion–reaction model for porous media with different particle geometries

Phys. Chem. Chem. Phys., 2026, Advance Article
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, Advance Article
DOI: 10.1039/D5CP05068E, Paper

Open Access

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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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The Newton-X Platform for Mixed Quantum-Classical Dynamics

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01391K, Paper

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Mario Barbatti, Rafael Souza Mattos, Baptiste Demoulin, Matheus de Oliveira Bispo, Mattia Bondanza, Marcus Brady, Rachel Crespo-Otero, Ely G de Miranda, Pavlo O. Dral, Giovanni Granucci, Anna Hehn, Federico J Hernández, Gabriele Iuzzolino, Ritama Kar, Fábris Kossoski, Hans Lischka, Benedetta Mennucci, SAIKAT MUKHERJEE, Anik Mukhopadhyay, Fulvio Perrella, Maurizio Persico, Max Pinheiro, Jr., Jiri Pittner, Felix Plasser, Nadia Rega, Eduarda Sangiogo-Gil, Tejas Thorat, Josene M Toldo, Anderson Tomaz, Marcio Teixeira Varella, Luis Vasquez
Mixed quantum–classical dynamics (MQCD) methods are effective models for excited-state processes in quasi-classical molecular systems, in which nuclear motion is described by classical trajectories while electronic populations undergo quantum nonadiabatic...
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Temperature-dependent dielectric function in plasmonic nanobubble formation

Phys. Chem. Chem. Phys., 2026, Advance Article
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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Purple-to-Green Emission: Excited-State Intramolecular Proton Transfer in an Aromatic D-π-A System

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01430E, Paper

Mingxia Hu, junxian guo, Jiaye Jin, yanrong jia, Guanjun Wang, Tengteng Chen, Yanying Zhao
Excited-state intramolecular proton transfer (ESIPT) has been proven as a powerful mechanism for molecular photoswitches, and in the design of novel photoelectronic materials . In proton-donor-π-acceptor (D-π-A) aromatic ESIPT systems,...
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Optimizing triazine-based thermally activated delayed fluorescence molecules for enhanced organic light-emitting diode applications

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00515B, Paper

Masiyappan Karuppusamy, Pandiyan Sivasakthi, Pralok Kumar Samanta, Natarajan Arul Murugan, Shanmugam Easwaramoorthi, Venkatesan Subramanian
Rational design of cyanotriazine-based donor–π–acceptor emitters reveals the optimal role of the dihedral angle in balancing ΔE_ST and spin–orbit coupling for efficient TADF.
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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, Advance Article
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, Advance Article
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, Advance Article
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, Advance Article
DOI: 10.1039/D5CP04871K, Paper

Open Access

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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, Advance Article
DOI: 10.1039/D6CP00330C, Paper

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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, Advance Article
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, Advance Article
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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Uptake of ammonia by mixed sulfate-bisulfate cluster cations under multicollisional conditions: Approaching equilibrium particle formation in ion traps

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01436D, Paper

Open Access

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Kevin Li, Gabriel Schöpfer, Milan Ončák, Jozef Lengyel
Ammonia is a key base driving atmospheric new particle formation by stabilizing sulfur-containing clusters through acid-base interactions. Here we investigate ammonia uptake by mass-selected sodium sulfate-bisulfate cluster cations using an...
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Neural-network Deep Potential models for lithium adsorption on C-N-O-modified carbon materials

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00570E, Paper

Sergey Sozykin, Valery Beskachko
Machine-learned interatomic potentials are developed for C-N-O-Li systems that are relevant to lithium-ion battery anode materials. The training database has been constructed from calculations derived from spin-polarized density functional theory,...
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Modulating the band gaps, binding energetics, and diffusion kinetics of black and blue phosphorene via K+ adsorption: a DFT Study

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00489J, Paper

Liuhua Mu, Shiqi Sheng, Weijie Kong, Xiao-Yan Li
Variations in the cation–phosphorene distance during K⁺ migration induce a dynamic response in the electronic band structure, allowing the electrical conductivity to be tuned via ionic positioning.
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Geometric frustration in hydrogenated pentahexoctite: a first-principles search for the ground state of alternating configurations

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00647G, Paper

Bo Gyu Jang, Sejoong Kim
In this work, we investigate the ground-state configuration of a pentahexoctite monolayer with alternating hydrogenation using first-principles calculations.
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A tumor-targeted fluorescent probe based on melatonin for HClO imaging in living cells

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01013J, Paper

Binhan Lv, Zhitian Shen, Kaixuan Zhang, Bingxin Zhu, Yunxia Jiang, Fanxu Meng, Xiaodan Zeng
Based on naphthylimide molecule as the fluorescent group and melatonin as the targeted recognition group, a novel fluorescent probe for recognizing HClO in tumor cells was designed and synthesized.
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Cluster-size-dependent cooperativity in sulfur-centred hydrogen bonds: ethane-1,2-dithiol with HF, H2O, and NH3

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00699J, Paper

Bharti, Manish Kumar Tripathi, D. N. Siva Sathyaseelan, Brijesh Kumar Mishra, V. Ramanathan
Ethanedithiol complexes with one to three solvent molecules (HF, H₂O and NH₃) reveal how hydrogen-bond donor identity and cluster size influence the structure, energetics, and spectroscopy of sulfer-centered hydrogen bonds.
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Investigating the molecular mechanism by which natural polyamines alter the conformational stability and dynamics of lysozyme

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00447D, Paper

Manisha Yadav, Vijayakumar Rajendran, Sumit Kumar, V. Aswani, Muhammed Anhal, Saraboji Kadhirvel, Rajesh Kumar
This work focuses on how natural polyamines (PAs), such as putrescine (PUT), spermidine (SPD), and spermine (SPM), interact with hen egg white lysozyme (HEWL) and how these interactions alter its conformational stability and dynamics at pH 4.4.
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Pressure-induced spin transition and emergence of ϕ bonds in actinide sandwich complexes AnIII(COT)2−/AnIV(COT)2 (An = U, Np, Pu)

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00460A, Paper

Xiaocheng Xu, Chengliang Xiao
Pressure induces a spin transition and the emergence of a ϕ bond in U^IV(COT)₂.
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Phonon and thermodynamic properties of goldene under external stress

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00042H, Paper

Dongbo Li, Wei Fang, Huihui Sun, Jinhui Li, Xiaoxiao Li, Zhijin Fan, Yunqing Tang
We investigate the influence of external stress on the phonon and thermodynamic properties of goldene using density functional theory (DFT).
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Gaunt and Breit two-electron contributions to mean-field transformations and fine structure splitting

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01222A, Paper

Open Access

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Luca Murg, Christopher Lane, Roxanne M. Tutchton
This work outlines the method and effect of a higher level of accuracy within the mean-field exact two-component framework and lay the foundation for future theoretical development of relativistic calculations within this framework.
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Theoretical design of diatomic catalysts for selective hydrodeoxygenation of furfural to 2-methylfuran

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00539J, Paper

Huaquan Huang, Haoran Guo, Yong Pei
Diatomic Mo/W-TM catalysts on g-CN are designed for selective furfural HDO to 2-methylfuran. DFT screening of 18 pairs identifies FeMo, CoMo, and OsMo as optimal, lowering RDS barriers to 0.85 eV.
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The role of sulfur vacancies on FeS2(100) in NO dissociative adsorption: a combined in situ SR-XPS and DFT calculation study

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00466K, Paper

Open Access

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Wei-Chih Hsiao, Fumihiko Ozaki, Kozo Mukai, Shunsuke Tanaka, Daisuke Nishio-Hamane, Masahiro Fukuda, Taisuke Ozaki, Jun Yoshinobu
Sulfur vacancies (S_vacs) are known to change the reactivity of transition metal sulfides, but their mechanistic role in small-molecule activation remains poorly understood.
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Why classical models fail for deep eutectic solvents: high-throughput evidence of cooperative packing and network-controlled viscosity

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01269H, Paper

Yehosyua Widiatmo Wyldanta
Classical 2D models exhibit deviations, our Python-based high-throughput pipeline serves as an ultra-fast ‘negative filter’. It rapidly screens massive DES combinations, saving resources by eliminating unviable pairs prior to lab synthesis.
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Asymmetric Fabry–Pérot cavities for thermally tunable multimode perfect THz absorption

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00004E, Paper

Yanpeng Zhang, Xuehong Sun, Guoche Qin, Liping Liu, Hongshun Liu, Xingyu Wang
A VO₂-based Fabry-Pérot cavity for THz absorption switches among ultrabroadband, dual-band, and narrowband modes via two VO₂ layers, with polarization insensitivity & wide-angle stability to 80°.
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Theoretical Investigation of Catalytic Oxidation of Benzylalcohol by Au, Cu and Au-Cu nanoclusters

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D5CP04717J, Paper

U. Deva Priyakumar, Pradeep Kumar Pal
Gold nanoclusters have been found to catalyze chemically significant reactions like oxidation of greenhouse gases and selective oxidation of alcohols. Further incorporation of Cu atoms in Au alloys enhances their...
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Digital discovery of large-scale optoelectronic materials via MPNICE machine-learning force fields

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01027J, Paper

Hadi Abroshan, H. Shaun Kwak, David J. Giesen, John L. Weber, Mathew D. Halls
MPNICE enables high-throughput screening of OLED materials by decoupling expensive DFT from geometry optimization. It provides a robust framework for sampling conformational ensembles, bridging the gap between static calculations and experiments.
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Synthesis and physico-chemical study of new fluorescent N-naphthimidazole phosphoramidate oligonucleotides

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04845A, Paper

Alina I. Novgorodtseva, Aleksey Y. Vorob’ev, Igor R. Filippov, Victor M. Golyshev, Anton A. Berdugin, Ivan I. Yushin, Svetlana V. Vasilyeva, Alexander A. Lomzov
This work describes a new class of backbone-modified oligonucleotides bearing an internucleotide PN-naphthimidazole phosphoramidate group, termed phosphoramidate polyaromatic azole oligonucleotides (PPAAOs).
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Recent advances of manganese–copper bimetallic oxide catalysts for catalytic oxidation of VOCs: types, preparation methods and catalytic performances

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00751A, Review Article

Chunnu Geng, Shuang Chen, Mengyi Li, Xuecai Wang, Jian-Rong Li
Manganese–copper bimetallic oxide (MnCuO_x) catalysts, composed exclusively of Cu, Mn, and O, have emerged as a prominent class of economical and highly active materials for the catalytic oxidation of volatile organic compounds (VOCs).
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Planar tetracoordinate carbon with triple CC bonding in C2Li3H and C2Li4H2 clusters

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00554C, Paper

Guang-ren Na, Chagan Dari, Li-juan Cui, Zhong-hua Cui
C₂Li₃H and C₂Li₄H₂ are predicted global-minimum planar tetracoordinate carbon clusters that preserve a localized CC triple bond within an ionic Li–H framework.
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Excited-state dissociation of (η4-diene)Ru(CO)3 precursors for photo-assisted chemical vapour deposition

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00843G, Paper

Open Access

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Cauê P. Souza, Alexey V. Verkhovtsev, Amy V. Walker, Nigel J. Mason, Andrey V. Solov’yov, Lisa McElwee-White, Matija Zlatar, Felipe Fantuzzi
Photoexcitation weakens Ru–CO and Ru–diene bonds in PACVD Ru precursors, revealing ligand-dependent pathways to bare Ru or partially stripped Ru–ligand fragments.
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Theoretical study on the photochemical reaction mechanism of the HOSO radical with CO

Phys. Chem. Chem. Phys., 2026, 28,13250-13258
DOI: 10.1039/D6CP00321D, Paper

Ya-Qing Mu, Peng-Bo Gao, Yuan-Hao Zhang, Di Mu, Yang Bai, Quan-Song Li
The photo-induced reactions of the hydroxysulfinyl radical (HOSO) play significant roles in atmospheric chemistry and interstellar chemistry.
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1H spin–lattice superparamagnetic relaxation enhancement for very large nanoparticles – neglecting the electronic relaxation

Phys. Chem. Chem. Phys., 2026, 28,13242-13249
DOI: 10.1039/D6CP00316H, Paper

Danuta Kruk, Adam Kasparek, Robert Kruk
Superparamagnetic relaxation enhancement – a simple theoretical model for large nanoparticles.
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Computational insights into chlorine-dioxide-mediated advanced oxidation process of halogenated phenols

Phys. Chem. Chem. Phys., 2026, 28,13232-13241
DOI: 10.1039/D6CP01298A, Paper

Gifta Evangeline Henry, Evangelin Nelcy Nelson, Angeline Vedha Swaminathan
Computational study reveals how substituent position and halogen bonding govern ClO₂ AOP mechanisms, enhancing water treatment strategies.
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Bias-induced NO adsorption and configurational transitions on Cu(110): a machine learning enhanced first-principles grand canonical study

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00305B, Paper

Thanh Ngoc Pham, Truc Thi Thanh Huynh, Trinh Thi Hong
We investigate how applied bias voltage modulates NO adsorption and stability on Cu(110), providing atomistic insights into configurational changes of NO/Cu(110) via a grand-canonical constant-μ_e approach.
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Benchmarking B3LYP, PBE0 and M06L for nuclear spin–spin couplings against CC3: influence of geometry optimization

Phys. Chem. Chem. Phys., 2026, 28,13196-13207
DOI: 10.1039/D6CP00842A, Paper

Elif Kucukefe, Rodrigo A. Cormanich, Stephan P. A. Sauer
We benchmark the effect of the geometry optimization in B3LYP, PBE0 and M06L calculations of indirect nuclear spin–spin coupling constants in 13 electron correlation-rich small molecules against high-level CC3 reference values from a previous study.
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Polyol-based deep eutectic solvents: betaine versus choline chloride

Phys. Chem. Chem. Phys., 2026, 28,13153-13163
DOI: 10.1039/D6CP00104A, Paper

Open Access

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

Gabriel Teixeira, Dinis O. Abranches, Gangqiang Yu, Christoph Held, Luís M. N. B. F. Santos, Olga Ferreira, João A. P. Coutinho
This work investigates the potential of betaine as a substitute for choline chloride in the formation of polyol-based DES.
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Purification impact on structural relaxation phenomena in biopolyesters from tomato peel agro-wastes

Phys. Chem. Chem. Phys., 2026, 28,13125-13134
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.
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