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

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

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00088F, Paper

Open Access

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

Lingfeng Gui, Alan Armstrong, Claire Adjiman, Fareed Bhasha Sayyed, Amparo Galindo
Many chemical reactions occur in the liquid phase, making the accurate prediction of the liquid-phase activation Gibbs free energy, $\Delta^{\ne} G^{\circ,\mathrm{L}}$, crucial for numerous applications. Quantum mechanical (QM) methods with...
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The Flip in the aromaticity of Pentalene and Naphthalene: The Effect of Dimerization and Spin States

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D5CP03808A, Paper

Malay Kalavadia, Anshu Rani, Kalyan K. Sadhu, C. N. Ramachandran
The photophysical and photochemical properties of the organic molecules are governed mainly by the aromaticity in their excited state. Using the density functional theoretical methods at CAM-B3LYP/6-311+G(d,p) level, the present...
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Dissecting urea–RNA interactions in SARS-CoV-2 virus: nucleobases as the primary denaturation hotspots

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00313C, Paper

Omkar Singh, Pushyaraga P. Venugopal
Urea unfolds the SARS-CoV-2 frameshift RNA via nucleobase-selective interactions, disrupting base pairing through hydrogen bonding and stacking, enhancing conformational heterogeneity, and reshaping the RNA free-energy landscape.
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Molecular dynamics study on interfacial heat transport in carbon nanotube/conjugated polymer composites

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00421K, Paper

Xingyu Pan, Zhenjie Zhang, Xiyue Gao, Dongyue Jiang, Xiaoliang Zhang, Lujun Pan, Zeng Fan
In this study, we thoroughly investigated how the polymer influences the interfacial thermal conductance (G_L) of carbon nanotube (CNT)/conjugated polymer composites.
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Geometry, electronic structure, and optical properties of boron cages: A first-principles DFT study

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D5CP04475H, Paper

Kashinath T Chavan, Ihsan Boustani, Alok Shukla
A systematic study of the structural, electronic, and optical properties of cage-like boron clusters, with the number of constituent atoms ranging from 20 to 122, has been carried out within...
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Shape Resonances in Silane and Fluorinated silanes.

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01268J, Paper

HRISHIKESH RAJBONGSHI, Deepak Kumar, MWDANSAR BANUARY, Ashish Kumar Gupta
Low-energy electrons with silane and fluorinated silanes are central to plasma-enhanced deposition and etching processes. The shape resonances in these compounds are investigated using the Complex Absorbing Potential method. The...
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A theoretical study for the performance evaluation of two-dimensional Carbon Kagome Lattice as an anode material for lithium-ion batteries

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00574H, Paper

Haoxuan Chen, Zhenjie Zhao, Zihao Wang, Huadong Zeng, Xinlu Cheng
Securing high specific capacity for two-dimensional (2D) carbon allotrope materials in lithium-ion batteries (LIBs) is crucial for serving as a well-balanced anode material. Motivated by this, we utilize first-principles calculation...
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First-principles investigation of alloying element effects on hydrogen trapping and diffusion at the α-Fe/VC interface and within the VC bulk

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00858E, Paper

Linxian Li, Huifang Lan, Shuai Tang, Qing Peng, Zhenyu Liu, Guodong Wang
Enhancing the utilisation of internal carbon (C) vacancies in vanadium carbide (VC) precipitates through the doping of chromium (Cr) atoms is crucial for mitigating hydrogen embrittlement in high-strength steels.
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Coarse-grained lattice dynamics calculations combined with independent stiffness approximation: a comparative study on polymorphic molecular crystals

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00159A, Paper

Open Access

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

Yue Wang, Hirohiko Houjou
The titled method for lattice dynamics calculations was extended to handle a space group containing non-translational symmetry operations and then applied to polymorphic molecular crystals to explain their relative stability.
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Electrocoalescence dynamics of two unequal-sized nanodroplets under a direct-current electric field

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00144K, Paper

Yixuan Yun, Chengyao Shuai, Jin Wang, Yiling Liu, Haidong Lin, Run Liu, Si Li, Duu-Jong Lee
We employ molecular dynamics simulations to determine the critical electric field strengths for coalescence and spindle formation of two unequal-sized pure water droplets under DC fields, uncovering the influence of the electric field direction.
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The melting properties of choline chloride in the representation of deep eutectic system phase diagrams

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00187D, Perspective

Open Access

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Ahmad Alhadid, Mirjana Minceva, João A. P. Coutinho, Simão P. Pinho
Choline chloride (ChCl) is the cornerstone of deep eutectic solvents (DES), yet its melting properties remain an important source of uncertainty in the thermodynamic description of eutectic systems.
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Effects of shape and composition on the Debye temperature and breathing frequency of metal nanoparticles

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00043F, Paper

Open Access

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

William Rigaut, Florent Calvo
The anharmonic vibrational properties of iron, gold, and gold–silver nanoparticles with dimensions 1–10 nm are computationally explored at the atomistic level of details using molecular dynamics simulations.
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Spherical aromaticity in icosahedral and tetrahedral gold clusters: insights from 8-, 18- and 20-ce Au135+, W@Au12, and Au20 clusters

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00209A, Paper

Alvaro Muñoz-Castro
W@Au₁₂ and Au₂₀ are two prominent bare clusters exhibiting an icosahedral symmetry, with 18- and 20-cluster electrons (ce) and electronic shell configurations of 1S²1P⁶1D¹⁰ and 1S²1P⁶2S²1D¹⁰, respectively. Image created using Google Gemini.
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Design strategy for TATB-like insensitive high explosives: rational design and high-throughput screening based on fused-ring frameworks

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00765A, Paper

Zujia Lu, Tingwei Wang, Cong Li, Chao Zhang, Qiyao Yu, Jianguo Zhang
Molecular structures of the ten target molecules and their DFT-optimized crystal structures. The interlayer spacing is highlighted in red, with units in Å.
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GAEAM: a new package for optimizing the embedded atom method potentials of solids by using the genetic algorithm

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00426A, Paper

Yang-Yang Zhang, Yu Cheng, Shu-Wen Zhang
In this work, we present GAEAM, a novel package developed for optimizing the parameters in embedded atom method (EAM) potentials of solids using a genetic algorithm (GA) and global optimization.
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Thermodynamic Reconciliation of Stable Nanobubbles: Pressure, Surface Tension, and Chemical Potential

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D5CP04894J, Review Article

Youbin Zhou, Xianren Zhang
Bulk nanobubbles exhibit exceptionally long lifetimes in solution, fundamentally contradicting classical thermodynamic predictions, which suggest rapid dissolution due to immense internal pressure. In this review we first discusses the theoretical...
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A Practical Guide to RRKM Theory, its Simplified Multi-Well Version AWATAR and Master Equation Modelling of Radiative Processes

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00705H, Tutorial Review

Open Access

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

Magdalena Salzburger, Marc Reimann, Jessica C. Hartmann, Milan Ončák, Martin K. Beyer
Unimolecular reactions and rearrangements in the gas phase under ultra-high vacuum conditions are not correctly described with equilibrium thermodynamics, since the heat bath is missing, and radiative thermalization is slow...
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Large valleys splitting under biaxial strain in Janus SHfAX2(A=Si, Ge; X=N, P, As)

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00885B, Paper

Yang Zhang, Cheng-long Wu, Lujun Wei, Hong Wu, Yin-juan Ren, Shasha Li, Xiangyan Bo, Feng Li
The exploration of valley physics in 2D materials exhibiting strong spin-orbit coupling (SOC) holds fundamental significance. In this work, we demonstrate that the 2D Janus SHfAX2 (A=Si, Ge; X=N, P,...
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A broad/narrow band switchable far-infrared dual-functional absorber based on vanadium dioxide and graphene

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01046F, Paper

Zihan Li, Min Ai, Yan Chen, Jie Hou, Ying Zhang, Xiaolong Hu, Shanjun Chen
In this work, we present a metamaterial perfect absorber (MPA) for the far-infrared band that leverages the phase transition in vanadium dioxide (VO 2 ) to achieve a dynamically switchable...
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Computational Insights into the pH-Dependent Behavior of Ipilimumab-CTLA-4

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D5CP04018C, Paper

Wanda Destiarani, Kowit Hengphasatporn, Yasuteru Shigeta, Ryuhei Harada
Therapeutic antibodies face on-target/off-tumor toxicity, causing adverse effects such as cardiotoxicity, skin rashes, and organ inflammation. To mitigate these challenges, pH-dependent antibodies have been engineered to preferentially bind in the...
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Cu-induced activation of borophene for efficient hydrogen storage: a combined DFT and AIMD investigation

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00021E, Paper

Ravi Trivedi, Smita Raut, Balasaheb J. Nagare
Cu substrate induces charge transfer and orbital hybridization, transforming borophene from weak physisorption to strong chemisorption for hydrogen storage.
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First-principles and machine learning investigation of pressure-induced elastic, electronic, and magnetic behavior in FeZrTiX (X = Al, Si) Heusler alloys

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00025H, Paper

Dipti Gawande, R. J. Gadha, Shubha Dubey, Vipin Kumar, Archana Srivastava, R. D. Eithiraj, Gitanjali Pagare, N. K. Gaur
First-principles investigation of FeZrTiAl and FeZrTiSi demonstrates robust half-metallic ferromagnetism at ambient conditions and pressure-induced modulation of electronic and magnetic properties, indicating suitability for spintronic devices.
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Combined operando UV/vis and NMR spectroscopy gives mechanistic insight into the reaction of guaiazulene with 2,4-dinitrobenzaldehyde

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04718H, Communication

Kilian Heckenberger, Christina M. Thiele
In this proof-of-principle study, we apply combined NMR and UV/vis spectroscopy to operando reaction monitoring of a ‘classical’ organic reaction. Identical intensity-vs.-time courses are obtained for an intermediate visible in both NMR and UV/vis.
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Intrinsic reactivity and competitive ligand binding at an isolated Cu+ site: implications for single-atom CO oxidation

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP05066A, Paper

J. Ulises Reveles, C. Frame, K. M. Saoud, M. S. El-Shall
Competitive ligand binding at an isolated Cu⁺ center favors strong CO and H₂O coordination, displacing O₂ and preventing O–O activation, thereby rendering CO oxidation thermodynamically inaccessible—unlike the exothermic pathways supported by Au⁺.
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Breaking the Boltzmann limit in sub-5 nm monolayer CdPS3 transistors

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00753H, Paper

Manzhou Wang, Yuliang Mao
Tunnel field-effect transistors (TFETs) have gained considerable attention for their potential to overcome the 60 mV dec⁻¹ Boltzmann limit of conventional metal-oxide-semiconductor field-effect transistors (MOSFETs).
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Consistent GMTKN55 and molecular-crystal accuracy using minimally empirical DFT with XDM(Z) dispersion

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00403B, Paper

Kyle R. Bryenton, Erin R. Johnson
We implement and test Z damping paired with the XDM dispersion correction. Simple, minimally empirical density functionals based on physics-guided design can accurately model molecular systems, with insights into outlier analysis for GMTKN55.
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Multistep kinetics of the thermal decomposition of β-nickel hydroxide: extraction of the primary reaction steps and the effect of water vapor pressure

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00975A, Paper

Open Access

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

Kazuki Arima, Yuna Kodani, Mito Hotta, Nobuyoshi Koga
The primary reaction process of the thermal decomposition of Ni(OH)₂ to form NiO occurs via a two-step process, in which the initial step governs the physico-geometrical kinetics and the effect of water vapor.
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Atomic and molecular collisions: classical and quantum dynamics, chaos and fractals, periodic orbits, quantum mechanical resonances, gas-surface scattering, atomic and molecular clusters, atoms and molecules under confinement: a kaleidoscopic view

Phys. Chem. Chem. Phys., 2026, 28,9831-9839
DOI: 10.1039/D6CP90041K, Profile

Narayanasami Sathyamurthy
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Stoichiometric dependence of the structural and electronic properties of HfX2(1−x)X2x (X = S, Se, Te) monolayers

Phys. Chem. Chem. Phys., 2026, 28,10373-10384
DOI: 10.1039/D5CP04997K, Paper

Vivek Mahajan, Hitesh Sharma
Stoichiometric variation strongly influences the structural and electronic properties due to changes in their charge symmetries.
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Zwitterionic asparagine as a molecular modulator of cetyltrimethylammonium chloride micellization and drug–micelle interactions: a detailed study

Phys. Chem. Chem. Phys., 2026, 28,10350-10363
DOI: 10.1039/D6CP00265J, Paper

Malik Abdul Rub, Anirudh Srivastava, Naved Azum, Khalid A. Alzahrani
The current study shows that zwitterionic amino acid asparagine (ASP) acts as a controller of self-aggregation, interfacial surface properties, and the drug-binding features of the cationic cetyltrimethylammonium chloride (CTAC) surfactant.
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Do 1-dimensional metals prefer to form even-numbered van der Waals clusters?

Phys. Chem. Chem. Phys., 2026, 28,10339-10349
DOI: 10.1039/D5CP04534G, Paper

S. Pal, John F. Dobson
Three parallel carbon nanotubes host coupled plasmons: a continuum model captures longitudinal and transverse charge fluctuations, while in the quasi-1D limit only long-range longitudinal modes dominate the van der Waals interaction.
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Experimental investigation of hydrogen and oxygen bubble growth on platinum microelectrodes of different sizes

Phys. Chem. Chem. Phys., 2026, 28,10329-10338
DOI: 10.1039/D6CP00254D, Paper

Peng Kong, Liang Hao, Ming Gao, Wu-han Dong, Qi-rong Zuo
The solutal Marangoni force plays the dominant role in bubble detachment within the experimental current density range (0.5–4 A cm⁻²). Its direction depends on the electrolyte type.
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Size-dependent properties of gold nanoclusters in photoirradiation-mediated singlet oxygen generation

Phys. Chem. Chem. Phys., 2026, 28,10320-10328
DOI: 10.1039/D5CP04857E, Paper

S Santhoshkumar, Yan-Ru Liu, Wei-Lung Tseng
LYZ-stabilized Au₈ nanoclusters enable efficient ¹O₂ generation under green LED, outperforming Au₂₅ and AuNPs due to size, surface charge, and enhanced O₂ interaction effects.
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Surface diffusion of Cu mediated by graphene coverage

Phys. Chem. Chem. Phys., 2026, 28,10309-10319
DOI: 10.1039/D5CP04575D, Paper

Haitao Zhang, Qi Zhang, Baixue Bian, Yue Liu, Tongxiang Fan, Mingyu Gong
This work resolves contradictory experimental observations of step dissociation and bunching, establishing a unified thermodynamics–kinetics framework for Gr-mediated metal surface step engineering.
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Determination of the intermolecular dissociation energies in the dispersion-bound N2 and Xe complexes of 2-(2′-pyridyl)benzimidazole and 1-naphthol

Phys. Chem. Chem. Phys., 2026, 28,10291-10299
DOI: 10.1039/D6CP00155F, Paper

Bhavika Kalal, Simran Baweja, Satish Bhusan Panda, Surajit Maity
Left: Schematic for the measurement of dissociation energy (D0(S1)) using R2PI spectroscopy. Right: Experimental D0(S1) values to dissociate complexes (M·S)* to the monomer.
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The Jahn–Teller and pseudo-Jahn–Teller effects in hexafluorobenzene radical cation: nonradiative decay and radiative emission

Phys. Chem. Chem. Phys., 2026, 28,9992-10008
DOI: 10.1039/D5CP04486C, Paper

Arun Kumar Kanakati, Vadala Jhansi Rani, S. Mahapatra
Vibronic coupling model for Jahn–Teller and pseudo Jahn–Teller dynamics in the hexafluorobenzene radical cation.
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Unraveling the effect of transition-metal doping on the structural, electronic, and electrocatalytic HER performance of monolayer HfTe2

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04211A, Paper

Panxing Liao, Yanshan Li, Yifan Wang, Qingyun Yang, Wen Wang, Meiqi Chen, Cai Cheng, Ling Li, Ke Liu
DFT identifies 6 of 23 dopants with optimal ΔG_H for HER on HfTe₂; d-band center indicates Fe-, Co-, and Ru-doped HfTe₂ are Pt-like catalysts, and dissolution potential confirms Ru-doped HfTe₂ is most promising.
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Epitaxial growth of a buckled BiP monolayer on Bi(111)

Phys. Chem. Chem. Phys., 2026, 28,10238-10244
DOI: 10.1039/D6CP00192K, Paper

Ting-Ting Zhang, Gang Yao, Xiao-Tian Yang, Kai Sun, Ji-Yong Yang, Min-Long Tao, Hua-Xing Zhu, Jun-Zhong Wang
We report the scanning tunnelling microscopy (STM) study of the epitaxial growth of a blue phosphorene-like BiP monolayer on Bi(111).
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Hexachlorocyclotriphosphazene: macromolecular assemblies in vapor and crystalline phases. experimental and computational approach

Phys. Chem. Chem. Phys., 2026, 28,10428-10438
DOI: 10.1039/D6CP00397D, Paper

Semyon S. Egorov, Elena Yu. Tupikina, Artem A. Selyutin
Hexachlorocyclotriphosphazene (HCCP) was obtained as a high-purity single-crystalline material suitable for X-ray diffraction analysis through a simple sublimation procedure under atmospheric pressure and mild heating.
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Exploring the conformation-dependent reactivity and dynamics of a dinucleotide inhibitor of ribonuclease A

Phys. Chem. Chem. Phys., 2026, 28,9974-9991
DOI: 10.1039/D5CP04621A, Paper

Open Access

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

Sudipti Priyadarsinee, Arunendu Das, Srabani Taraphder
The conformations of a dinucleotide molecule, PUA, a highly potent inhibitor of bovine pancreatic RNase A, is screened based on reactivity to identify a closed and an open conformation with different residence times at the active site.
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Possible outcome of sunlight-promoted photoinductive reactive pathways for the degradation of environmental pollutants 8-nitrofluoranthene and 9-nitrophenanthrene

Phys. Chem. Chem. Phys., 2026, 28,10182-10200
DOI: 10.1039/D5CP04287A, Paper

Bojana D. Ostojić, Branislav Stanković, Dragana S. Đorđević, Peter Schwerdtfeger
The light-driven photodegradation of pollutants 9-nitrophenanthrene (9NPh) and 8-nitrofluoranthene (8NFlu) is analyzed in detail by electronic structure theory. The results show that 9NPh is more accessible to photodegradation compared to 8NFlu.
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Quantitative analysis of FAI-diffusion in sequentially evaporated FAPbI3 perovskite thin films

Phys. Chem. Chem. Phys., 2026, 28,10169-10181
DOI: 10.1039/D5CP03252K, Paper

Open Access

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

Tobias Schulz, Matthias Maiberg, Marcel Schrader, Roland Scheer, Paul Pistor
We developed a mathematical model to quantify the FAI diffusion within the system PbI₂–FAPbI₃–FAI using in situ XRD data.
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Optoelectronic performance of anthracene-based dyes with modified Hagfeldt donors in dye-sensitized solar cells

Phys. Chem. Chem. Phys., 2026, 28,10147-10168
DOI: 10.1039/D5CP05046D, Paper

Haoyu Fan, Songfeng Li, Xiang Meng, Weiwei Pei, Tao Liu, Minxuan Wang, Yuanzuo Li
For anthracene-based organic dyes incorporating modified Hagfeldt donors, the introduction of BTA as an auxiliary acceptor and the implementation of N-substitution strategies provide theoretical support for improving the efficiency of DSSCs.
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Molecular dynamics study of [EMIM][TFSI]/(Li/Na)TFSI ionic liquids confined in silica pores

Phys. Chem. Chem. Phys., 2026, 28,10131-10146
DOI: 10.1039/D5CP02926K, Paper

Samanvitha Kunigal Vijaya Shankar, Chris Ewels, Jean Le Bideau, Yann Claveau
We investigate the effects of confinement in hydroxylated silica (MCM41) pores on [EMIM][TFSI] ionic liquids doped with Li⁺ and Na⁺ cations using molecular dynamics.
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Exploring the role of charge–lattice coupling in the structural phase transition in BaCeO3

Phys. Chem. Chem. Phys., 2026, 28,10103-10118
DOI: 10.1039/D6CP00226A, Paper

Nikita Jain, Payal Ratnawat, Archna Sagdeo, Pankaj R. Sagdeo
In the present study we investigate the role of charge lattice coupling on the structural phase transition in BaCeO₃ using temperture dependent Raman and synchrotron X-ray diffraction measurements.
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Identification and quantification of irreversibility in stochastic systems

Phys. Chem. Chem. Phys., 2026, 28,9840-9866
DOI: 10.1039/D5CP04712A, Review Article

Open Access

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

Aishani Ghosal, Gili Bisker
This review summarizes methods for estimating entropy production rates from observed trajectories and coarse-grained time series.
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Ultrahigh-Ni cobalt-free ternary cathode LiNi0.9Fe0.05Mn0.05O2: synthesis and electrochemical performance for high-energy density lithium-ion batteries

Phys. Chem. Chem. Phys., 2026, 28,10055-10066
DOI: 10.1039/D6CP00266H, Paper

Jiatai Wang, Siyu Dong, Jiting Li, Cheng Qing, Guibang Zhang, Jian Li
For the LiNi_0.9Fe_0.05Mn_0.05O₂ cathode materials, the initial discharge specific capacities are 163.69, 167.60, and 162.99 mAh g⁻¹, and the capacity retentions are 92.72%, 92.75%, and 87.77% after 100 cycles at 0.5C, respectively.
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Elucidating the structure and binding nature of thianaphthene dimers using gas-phase infrared spectroscopy

Phys. Chem. Chem. Phys., 2026, 28,10364-10372
DOI: 10.1039/D6CP00544F, Paper

Open Access

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

Gaia Zucali, Vincent J. Esposito, Sandra Brünken, Piero Ferrari
The conformation adopted by dimers of the sulfur-incorporated PAH thianaphthene is determined using gas-phase infrared spectroscopy.
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Navigating in the chemical space of peptides: computational strategies and molecular features to unveil their functional and drug-like properties

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04611D, Review Article

Open Access

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

Ewerton Cristhian Lima de Oliveira, Juliana Auzier, Gabriel Pereira Coelho, Lidiane Diniz do Nascimento, Anderson Henrique Lima e Lima, Caio Marcos Flexa Rodrigues, Anton De Spiegeleer, Evelien Wynendaele, Claudomiro Sales, Bart De Spiegeleer, Kauê Santana
Peptide chemical space can be represented by interpretable numerical and binary features, as well as by learned vector representations (embeddings) generated by encoders.
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Einstein–Debye model for density-functional prediction of vibrational free energies of molecular crystals

Phys. Chem. Chem. Phys., 2026, 28,10043-10054
DOI: 10.1039/D6CP00089D, Paper

Cameron J. Nickerson, Erin R. Johnson
The Einstein–Debye model provides a good balance of accuracy and efficiency for computing vibrational free energies of molecular crystal polymorphs.
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Thermodynamic resilience of wild-type p53 DNA-binding domain and its disruption by the R273H hotspot mutation: insights from REMD simulations

Phys. Chem. Chem. Phys., 2026, 28,10075-10086
DOI: 10.1039/D6CP00665E, Paper

Ziqian Zhao, Gang Wang, Zhenyu Qian
A global allosteric pathway (H273 → L3 → L2 → S6-S7) is characterized for p53 DNA-binding domain, in which the R273H hotspot mutation significantly reduces the structural flexibility of distal large loops.
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Integrative reverse-screening approaches for target discovery: the case of hydroxytyrosyl punicate

Phys. Chem. Chem. Phys., 2026, 28,9867-9881
DOI: 10.1039/D5CP03345D, Review Article

Open Access

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

James Stewart, Meriem Chayah, Carmen Domene
Reverse-screening methodologies have emerged as powerful tools for identifying molecular targets of bioactive compounds, complementing experimental approaches and accelerating drug discovery.
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Investigating trends in actinide covalency and magnetism with 35/37Cl SSNMR spectroscopy and first-principles calculations

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP03944D, Paper

Open Access

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

Adam R. Altenhof, Karla A. Erickson, Daniel A. Rehn, Taylor V. Fetrow, Ann E. Mattsson, Marisa J. Monreal, Harris E. Mason
Trends in the covalency of the U–Cl bonds were investigated using ^35/37Cl wideline solid-state NMR and DFT calculations of solid paramagnetic uranium chlorides highlighting the ability of SSNMR to probe the electronic structure of actinide compounds.
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Elucidating d–d orbital hybridization in metal-doped MnO2 for the inhibition of N2O formation in NH3–SCR

Phys. Chem. Chem. Phys., 2026, 28,10280-10290
DOI: 10.1039/D6CP00271D, Paper

Kai Xie, Ying Wang, Fenghui Li, Haiqiao Wei, Lei Zhou
Selective d_z²–p_z orbital coupling and d–d hybridization inhibit N₂O formation in 3d transition metal-doped MnO₂, showing a volcano relationship, guiding catalyst development and enhancing selectivity via electronic structure control.
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Sizing single trapped nanoparticles with interferometric scattering fluctuations

Phys. Chem. Chem. Phys., 2026, 28,9932-9943
DOI: 10.1039/D5CP04957A, Paper

Open Access

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

Abhijit A. Lavania, William B. Carpenter
The sizes of nanoparticles significantly influence their properties but are challenging to quantify at the single-particle level. Here, we use scattering fluctuations to retrieve the diffusion coefficient and diameter of each nanoparticle.
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Unexpected shortening of the excited state lifetime of oxybenzone radical cation upon excitation of the band origin

Phys. Chem. Chem. Phys., 2026, 28,10095-10102
DOI: 10.1039/D6CP00894A, Paper

Juan C. Latorre, Franco L. Molina, Satchin Soorkia, Michel Broquier, Gilles Grégoire, Gustavo A. Pino
Excitation at the band origin of oxybenzone radical cation triggers ultrafast proton transfer, unexpectedly shortening the excited-state lifetime compared to higher out-of-plane vibronic levels.
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Tailoring ferroelectric polarization in In2SenS3−n monolayers via Se/S ratio modulation to boost polysulfide electrocatalysis

Phys. Chem. Chem. Phys., 2026, 28,9882-9890
DOI: 10.1039/D6CP00217J, Communication

Haoyun Dou, Xuanpan Xu, Rawaid Ali, Hongqing Ma, Chen Qing, Hong-En Wang
Atomic-scale tuning of the Se/S ratio in 2D ferroelectric In₂Se_nS_3−n monolayers enhances out-of-plane polarization, optimizing polysulfide adsorption and electrocatalysis for Li–S batteries.
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Electronic tunability and anisotropy in 2D P–N allotropes under strain

Phys. Chem. Chem. Phys., 2026, 28,10019-10034
DOI: 10.1039/D5CP04206B, Paper

Mohammed Benchtia, Abdellah Sellam, Abderrahim Bakak, Driss Lahboub, Abdelaziz Koumina, Mohamed Lotfi, Rodolphe Heyd
Two-dimensional phosphorus–nitrogen (P–N) allotropes are emerging as promising candidates for advanced nanoelectronic and optoelectronic applications.
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Exploring active learning strategies for excited state dynamics: application to uracil

Phys. Chem. Chem. Phys., 2026, 28,9897-9909
DOI: 10.1039/D6CP00203J, Paper

Juan Carlos San Vicente Veliz, Mark DelloStritto, Spiridoula Matsika
In this work, we implement and benchmark the construction of an effective model for the excited state dynamics of uracil using a machine-learned approach based on the polarizable atom interaction neural network (PaiNN) architecture.
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Cathodo- and X-ray excited luminescence of europium tri- and tetracarboxybenzoates and phenanthroline

Phys. Chem. Chem. Phys., 2026, 28,9891-9896
DOI: 10.1039/D5CP04909A, Communication

Yiming Yin, Dmitrii Kopytov, Anastasiya Parashuk, Alexander S. Goloveshkin, Egor Latipov, Guo Zhipeng, Ivan Khanbekov, Yanan Zhu, Valentina V. Utochnikova
Eu MOFs exhibit record-high X-ray excited luminescence and radiation stability. The structure of KEu(btec)(Phen) was solved from powder data, revealing a 3D framework responsible for XRL intensity and spectral stability under continuous irradiation.
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A spin-crossover-mediated potential-dependent selective NO reduction reaction on iron-polyphthalocyanine: a DFT study

Phys. Chem. Chem. Phys., 2026, 28,10385-10393
DOI: 10.1039/D6CP00157B, Paper

Ya Jin, Mingyuan Yu, Erjun Kan, Cheng Zhan
The electrochemical reduction of nitric oxide (NORR) represents a promising route for both mitigating nitrogen oxide pollution and enabling sustainable ammonia synthesis.
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A direct-band-gap planar BeN2 monolayer with high mobility and bilayer-enhanced photovoltaic efficiency

Phys. Chem. Chem. Phys., 2026, 28,10300-10308
DOI: 10.1039/D6CP00548A, Paper

Changping Sun, Renyu Duan, Hongzhe Pan, Zhaoxin Lu, Caoping Niu, Meiling Xu, Yinwei
A stable 567-BeN₂ monolayer exhibits a direct band gap, high electron mobility (∼10⁴ cm² V⁻¹ s⁻¹), and strong visible absorption, while bilayer stacking preserves the direct gap and increases the photovoltaic efficiency from ∼24.8% to ∼31%.
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Molecular dynamics simulations of pH-dependent ciprofloxacin adsorption to Na-montmorillonite

Phys. Chem. Chem. Phys., 2026, 28,9917-9931
DOI: 10.1039/D5CP04597E, Paper

Open Access

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

Rogers E. Swai, Michael Holmboe
PMF energy profiles from MD simulations enable the prediction of binding affinity and partitioning of ciprofloxacin (CIP) at the montmorillonite (MMT) mineral–water interface, across environmentally relevant pH values.
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Beyond the crystal: molecular dynamics investigations of CETP with varied lipid substrates reveal asymmetric dominant motions

Phys. Chem. Chem. Phys., 2026, 28,9944-9954
DOI: 10.1039/D5CP04660B, Paper

Bharath Raj Parthasarathy, Sanjib Senapati
Heterogeneous binding of neutral lipids disrupts the symmetry in conformational dynamics of CETP, severely compromising its lipid transfer activity.
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Dual-enhanced fluorescent biosensors using metal-coated piezoelectric nanoimprinted substrates

Phys. Chem. Chem. Phys., 2026, 28,10009-10018
DOI: 10.1039/D6CP00071A, Paper

Open Access

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

Ghadeer Almohammadi, Dominik Duleba, Aeshah F. Alotaibi, Eni Kume, Adrià Martinez-Aviñó, James H. Rice, Robert P. Johnson
Nanoimprinted gold-coated PVDF substrates enable dual fluorescence amplification by combining plasmonic surface enhancement with piezoelectric-induced signal enhancement under mechanical pressure.
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Controlling the pH of aqueous succinic and maleic acids analyzed by X-ray absorption spectroscopy

Phys. Chem. Chem. Phys., 2026, 28,9910-9916
DOI: 10.1039/D6CP00520A, Paper

Open Access

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

Risa Okada, Rikuya Adachi, Ryosuke Yamamura, Taiga Suenaga, Takashi Tokushima, Yuka Horikawa, Masaki Oura, Osamu Takahashi
XAS profiles for neutral maleic acid depends heavily on the C–C–C–O dihedral angle.
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Strain-tunable optoelectronics in a PdS2 monolayer: the role of band nesting and carrier–phonon scattering

Phys. Chem. Chem. Phys., 2026, 28,10087-10094
DOI: 10.1039/D5CP04868K, Paper

Hongfa Wang, Yancheng Gong, Subrahmanyam Pattamatta, Junwen Li, Hailong Wang, Zhizi Guan
Strain engineering is a powerful strategy for tuning the optoelectronic properties of two-dimensional materials, yet the underlying mechanisms governing their strain response are often not fully elucidated.
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Janus AsP monolayers: a promising 2D platform for NO and NO2 gas sensing

Phys. Chem. Chem. Phys., 2026, 28,10269-10279
DOI: 10.1039/D5CP04741B, Paper

Yuncai Jiang, X. Tao, C. Hung, Shuangying Lei, Zaifa Zhou
Two-dimensional Janus AsP monolayers have attracted considerable interest due to their structural asymmetry and tunable electronic properties.
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Impact of multivalent ions on osmotic power generation in a bipolar conical pore: a numerical analysis based on modified electrokinetic models

Phys. Chem. Chem. Phys., 2026, 28,10394-10413
DOI: 10.1039/D5CP05013H, Paper

Shakyajit Paik, Somnath Bhattacharyya
Enhanced osmotic power generation in a bipolar nanopore with mixed mono- and multivalent electrolytes is analysed by considering the ion–ion correlations and ion–solvent interactions.
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Comparative binding mechanisms of SND1 with MTDH and small-molecule inhibitors: insights from molecular dynamics simulations and free energy calculations

Phys. Chem. Chem. Phys., 2026, 28,10216-10229
DOI: 10.1039/D5CP04225A, Paper

Xi Zhu, Jiarui Chang, Min Fang, Xinyu Wu, Zhixiang Yin, John Z. H. Zhang, Fenghua Qi, Tong Zhu, Ya Gao
Integrated molecular simulations reveal the binding mechanisms and hot spot residues at the oncogenic MTDH–SND1 interface, providing critical insights for designing inhibitors that disrupt the protein–protein interaction.
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Decoding episodes of past temperature spikes on the Martian surface using jarosite

Phys. Chem. Chem. Phys., 2026, 28,9955-9973
DOI: 10.1039/D5CP04468E, Paper

Debdatta Banerjee, Swastika Chatterjee
This study examines dopant-controlled thermodynamic stability of jarosite and introduces an isotope-based thermometer to precisely constrain past Martian temperature peaks using the same mineral.
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Comparative assessment of composition- and structure-based surrogate models across 2D materials databases

Phys. Chem. Chem. Phys., 2026, 28,10119-10130
DOI: 10.1039/D5CP04814A, Paper

Open Access

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

Inhyo Lee, Hyeokjae Chae, Jongwon Park, Jihye Shin, Hugon Lee, Seunghwa Ryu
Cross-database analysis establishes practical out-of-distribution benchmarks to systematically evaluate the transferability of composition- and structure-based models.
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Alloying-induced reduction of lattice thermal conductivity in TiFeTe

Phys. Chem. Chem. Phys., 2026, 28,10245-10254
DOI: 10.1039/D5CP04054J, Paper

Lei Gao, Ruixiu Liu, Yaoyao Chu, Zhen Luan, Yushan Li, Xing Xiong
DFT and semiclassical Boltzmann transport calculations were used to systematically reveal how Se substitution for Te affects the electronic structure, phonon transport, and thermoelectric performance of TiFeTe.
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Intramolecular hydrogen bond-driven conformational preferences in pyridine-containing dibenzamide and dicarboxamide derivatives: evidence from NMR and DFT-based computation

Phys. Chem. Chem. Phys., 2026, 28,10201-10215
DOI: 10.1039/D5CP04810A, Paper

Swaraj Pathak, Sandeep Kumar Mishra, Nilamoni Nath
An intramolecular hydrogen bonding study in pyridine-containing benzamide and carboxamide derivatives using 1D and 2D NMR experiments supported by DFT-based calculations.
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Near-room-temperature easy-plane p-orbital ferromagnetism in half-metallic monolayer La2CO2

Phys. Chem. Chem. Phys., 2026, 28,10067-10074
DOI: 10.1039/D6CP00263C, Paper

Yang Ou, Feng Tian, Yi Yang, Jianbo Zhang, Yang Zhou
We propose monolayer La₂CO₂ as a thermodynamically stable MXene exhibiting p-orbital itinerant ferromagnetism.
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Organophosphate ethyl paraoxon on Ag and Au surfaces: a density functional theory perspective

Phys. Chem. Chem. Phys., 2026, 28,10230-10237
DOI: 10.1039/D5CP03632A, Paper

Open Access

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

Hang Hu, Jiří Hostaš, Mohammad Sajjad Ghaemi, Junan Lin, Shiliang Wang, Anguang Hu, Hsu Kiang Ooi
In this work, the optical properties of an organophosphate containing a paraoxon moiety and its interactions with gold and silver surfaces are investigated using density functional theory.
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Enhancement of the electrochemical properties of BiVO4: the role of oxygen vacancies induced by Ag ion implantations

Phys. Chem. Chem. Phys., 2026, 28,10255-10268
DOI: 10.1039/D5CP04642D, Paper

Shilpa Chauhan, Richa Saini, Thanigai Arul Kumaravelu, Chung-Li Dong, K. Deva Rani Devi, Asokan Kandasami
This study provides insight into the role of Ag ion implantation-induced oxygen vacancies in enhancing the electrochemical properties of BiVO₄ thin films and presents a promising method for designing high-performance energy materials.
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High thermoelectric performance induced by quasi-one-dimensional structure in X(Cs & Rb)2PtTe2

Phys. Chem. Chem. Phys., 2026, 28,10035-10042
DOI: 10.1039/D6CP00068A, Paper

Ziyi Pan, Weiyu Zhou, Qinheng Li, Xiang Yan, Jinpeng Yang, Shuming Zeng
A class of quasi-one-dimensional materials, X(Cs & Rb)₂PtTe₂, with excellent TE performance and significant commercial prospects are reported.
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Dissociation of halogenated deoxyuridines as potential radiosensitizers, induced by deep inner-shell photoionization – experiment and modeling

Phys. Chem. Chem. Phys., 2026, 28,10414-10427
DOI: 10.1039/D5CP04872A, Paper

Open Access

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Kerttu-Inkeri Pusa, Edwin Kukk, Marta Berholts, Tatiana Marchenko, Iyas Ismail, Denis Céolin, Marc Simon, Oksana Travnikova
Using coincidence spectroscopy and molecular mechanics simulations, we characterized incomplete Coulomb explosion that follows deep inner-shell ionization of two medium-sized organic molecules that are of applied interest as radiosensitizers.
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Gaussian Accelerated Molecular Dynamics Uncovers Binding Mechanism Differences Between Small-Molecule Inhibitors and Grp94/Hsp90α: Elucidating Small Molecules' Selectivity for Grp94

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D5CP04830C, Paper

Henglei Zhang, Enhong Liu, Jianzhong Chen, Xinguo Liu
Glucose-regulated protein 94 (Grp94), an endoplasmic reticulum-resident Hsp90 (heat shock protein 90) homolog, plays indispensable roles in the development and physiology of multicellular organisms by mediating the folding of client...
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The chaperone DNAJB6b halts amyloid formation through association with transient Aβ oligomers

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00678G, Paper

Open Access

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

Josef Getachew, Andreas Carlsson, Emil Axell, Dev Thacker, Ulf Olsson, Sara Linse
Inhibition of amyloid-β fibril formation by the human chaperone DNAJB6b through the binding of transient oligomers, detected with microfluidic diffusional sizing.
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Water interactions with condensed carboxylic acids: adsorption and desorption of water on valeric acid surfaces

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01088A, Paper

Open Access

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

Sofia Johansson, Josip Lovrić, Erik Thomson, Xiangrui Kong, Jan B.C. Pettersson
Organic aerosol particles undergo phase transitions through water uptake and release, which directly influence their physicochemical properties and impact aerosol-cloud interactions, climate, and air quality. Here, we combine environmental molecular...
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Secondary organic aerosol formation from linalool-derived Criegee intermediates: mechanistic insights into Criegee-carbonyl cycloadditions and atmospheric implications

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01200K, Paper

Wai-Cha Chau, Jocelyn Solorza, Dariela Núñez, César Barrales-Martínez, Rocío Durán
The atmospheric oxidation of biogenic volatile organic compounds is a key driver of secondary organic aerosol formation.
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Δ-Machine Learning toward CCSD Accuracy for Homohalogenated Borane--Phosphine Adducts: Screening Low-Energy Structures from DFT and MP2 Libraries

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00985A, Paper

Open Access

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

Okan Koeksal
Accurate formation energies for weak boron–phosphorus Lewis adducts can be challenging because MP2 and density-functional treatments may mis-rank low-energy motifs on shallow potential-energy landscapes. Herein, we combine large-scale structure-library sampling...
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Investigation of the collisional energy transfer between excited-state NO X2Π1/2 (v = 3, 4) and CO via CARS spectroscopy

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00023A, Paper

Xinru Li, Kai Wang, Shuying Wang, Zhong Liu, Yifan Shen
The excited-state NO X²Π_1/2 (v = 3, J = 7.5, f) collides with a ground-state CO molecule. Time-resolved CARS spectroscopy reveals the molecule’s non-radiative relaxation process.
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Photothermally induced shape memory effects in thermoplastic polyurethanes with gold nanoparticles

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00819D, Paper

Ainur F. Abukaev, Lada O. Sineva, Azaliia F. Akhkiamova, Marina A. Gorbunova, Polina M. Ivantcova, Elena N. Subcheva, Denis V. Anokhin, Dimitri A. Ivanov
A photoinduced shape memory effect was demonstrated in nanocomposites consisting of thermoplastic polyurethanes (TPU) and embedded gold nanoparticles (AuNPs).
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Terahertz-induced conformational dynamics of synaptotagmin III

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP03734D, Paper

Hui Ning, Xinqiao Zhou, Yun Shi, Qin Zhang, Lixia Yang, Yuankun Sun, Shaomeng Wang, Yubin Gong
The 0.7 V nm⁻¹ 54.65 THz radiation enhances the conformational flexibility of the C2AB region of the synaptic protein Syt3, which may affect the synaptic protein's sensing of Ca²⁺ concentration and thus the vesicle membrane fusion process.
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Voltage effect on the phase wetting transition in liquid lead/molten alkali-chloride systems

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04709A, Paper

Victor P. Stepanov
Schematic of the wetting phase transition on a liquid metal in contact with a molten salt under the influence of applied voltage.
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Terahertz insights into liquid water physics from experimental perspective

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D5CP04383B, Review Article

Yu Zheng, Jingyin Xu, Rong Liu, Wennan Liu, Chang Shu, Bence Kutus, Jinqing Yu, Wenhao Zheng, Xiaoqing Yu
Terahertz (THz) spectroscopy provides unique access to low-frequency molecular motions, enabling detailed investigation of hydrogen-bond networks, collective solvent dynamics, and ultrafast solvation processes—key phenomena in liquid behavior that remain challenging...
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Orthorhombic Si6: prediction of a metastable sp3 silicon semimetal with a pseudo-Dirac nodal line

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00505E, Paper

Xueqi Wang, Qianqian Wang, Biao Wan, Zhuangfei Zhang, Weixia Shen, Chao Fang, Yuewen Zhang, Liangchao Chen, Zhisheng Zhao, Julong He
A pressure-driven pseudo-Dirac nodal line semimetal, oP-Si₆, is proposed. It might have already been synthesized, as supported by the d-spacing comparisons with the unresolved XRD data in previous experiments and the energy barrier calculations.
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Deciphering the hydrophilic behavior and vibrational characteristics of the θ-Al2O3(010) surface

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01034B, Paper

Wanxiang Yang, Mei Zheng, Wei Lin
Ab initio molecular dynamics simulations combined with spectral characteristic analysis reveal the stable adsorption and dynamic proton transfer behaviors of H₂O/OH on the θ-Al₂O₃(010) surface in an aqueous environment.
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Designing transferable transition state guided collective variables via interpretable machine learning models for enhanced sampling: a case study on polymer collapse transition

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04134A, Paper

Saikat Dhibar, Biman Jana
Enhanced sampling methods enable the mechanistic study of complex biophysical processes at atomistic resolution, addressing the key timescale limitations of brute-force molecular dynamics (MD) simulations.
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Performance boost in novel CBAI/SNMO double perovskite solar cells via GO-induced back surface field optimization

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04539H, Paper

Md. Faruk Hossain, Md. Mahabur Rahman, Md Masum Mia, Abdullah Marzouq Alharbi, Nacer Badi, Noureddine Elboughdiri, Mongi Amami, Lamia Ben Farhat, Md. Ferdous Rahman
This study combines SCAPS-1D and machine learning to analyze four eco-friendly double-perovskite solar cells: Cs₂BiAgI₆/WS₂/FTO, Sm₂NiMnO₆/WS₂/FTO, Sm₂NiMnO₆/Cs₂BiAgI₆/WS₂/FTO, and GO/Sm₂NiMnO₆/Cs₂BiAgI₆/WS₂/FTO architectures.
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Dense yet flexible: how ladderanes found in anammox bacteria impact phospholipid membrane structure and properties

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00146G, Paper

Open Access

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

Terezie Císařová, Martin Balouch, Jaroslav Hanuš, Karel Berka, Vojtěch Kouba, František Štěpánek
Membranes containing ladderane lipids and alcohols, found in anammox bacteria, have been studied by molecular dynamics simulations and found to maintain high fluidity at low temperatures without compromising structural integrity or molecular order.
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Enhancement of DSSCs using Dy³⁺-Doped BaTiO3@CaF2 Inorganic Hybrid Photoabsorbers

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D5CP04716A, Paper

Tatiane Manke da Rocha, Luciano Timm Gularte, Cristian Dias Fernandes, Suellen Maria Valeriano Novais, Sergio Cava, Pedro Lovato Jardim, Cristiane Wienke Raubach, Ivus Lorenzo Matos, Eduardo Ceretta Moreira, Mário Ernesto Giroldo Valerio, Zélia Soares Macedo, Tatiane Strelow Lilge, Mario Lúcio Moreira
Dye-sensitized solar cells (DSSCs) can achieve significantly enhanced efficiency using novel photoabsorbing materials.The present research investigates the effect of Dysprosium (Dy³⁺) doping on inorganic photoabsorbers, specifically the barium titanate/calcium fluoride...
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Modeling fission product nucleation in molten NaCl using universal machine-learning potentials

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00351F, Paper

Agustin Salcedo, G. Pireddu, Mathieu Salanne, David Lambertin
The design of molten salt nuclear reactors (MSRs) requires a detailed understanding of the formation, precipitation, and transport of solid fission products in the fuel salt. However, the experimental characterization...
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Theoretical Study on the Mechanism of Super-stable Mineralization of Heavy Metal Cations by Ternary Layered Double Hydroxides for Soil Remediation

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00839A, Paper

Jialin Guan, Yao Jie, Yi-Fan Zhang, Dan-Ni Chen, Yan-Jing Ren, Xin-Yi Du, Xiao-Heng Zhang, Hong Yan
The long-term stabilization of heavy metals in contaminated soils remains a critical research focus in the field of environmental remediation. Layered double hydroxides (LDHs), owing to their structural tunability and...
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Local-friction governs water mobility in hydrogels acting as extracellular mimics

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00469E, Paper

Monojit Das, Jayanta Mondal, Naglaa Atif Alhadi Rahma, Gourab Ghosh, Nivedita Pan, Lopamudra Roy, Ria Ghosh, Susmita Mondal, Muhammad Munir, Anjan Kumar Das, Niko Hildebrandt, Ranjan Das, Ranjit Biswas, Samir Kumar Pal
The dynamic equilibrium between “Free water & Bound water” in an extracellular matrix is found to be responsible for structural integrity maintaining functional flexibility (viscoelastic adaptability) in a mimic hydrogel.
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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, Accepted Manuscript
DOI: 10.1039/D6CP00524A, Paper

Rafia Anar, Muhammad Bin Javed, H. A. Alburaih, Safdar 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. It is predicted that the...
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Ab initio study of the ground and excited electronic states of the SiNa⁺ molecular ion

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D5CP04779J, Paper

Nawres Abbassi, Jamila dhiflaoui, Mohamed Bejaoui, Nesrine Mabrouk, zrafi wissem, Hamid Berriche
Potential energy curves for the 1,3 Σ + , 1,3 Π, and 1,3 Δ electronic states of SiNa⁺ system were computed using high-level quantum chemical methods, including RHF, SA-CASSCF, and...
The content of this RSS Feed (c) The Royal Society of Chemistry