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

Graph neural network architectures for predicting the electrophilicity index: insights from 2D and 3D molecular graph representations

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00677A, Paper

Open Access

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

Sandeep Kumar, Annika Bande
Benchmarking 2D and 3D GNNs for predicting the electrophilicity index (ω) of QM9 molecules reveals that geometry-aware architectures such as ALIGNN achieve the highest accuracy while 2D models offer superior computational efficiency.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Unsaturated C6 fatty acid methyl esters as reference molecules for biodiesel: kinetics of H-atom abstraction and addition

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00939E, Paper

Joel Leitão Nascimento, Antonio Fernández-Ramos, Tiago Vinicius Alves
This study reports accurate thermal rate constants for H-abstraction and H-addition by atomic H in C₆ unsaturated FAMEs: methyl (Z/E)-hex-2-, -3-, and -4-enoate, and methyl hex-5-enoate, providing a consistent kinetic dataset.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Biaxial strain-mediated magnetic phase transition and anisotropy engineering in the MoSBr monolayer: a first-principles approach for room-temperature spintronics

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00124F, Paper

Yifan Zhao, Xinyi Wang, Peng Li, Ruilin Han
Our calculations identify MoSBr as a stable, strain-tunable platform with strong strain–magnetism correlations.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Critical thresholds in molecular transport through nanogrooves

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00337K, Paper

Jaber Al Hossain, M Zeeshan Siddique, BoHung Kim
Molecular dynamics simulations reveal scale-dependent fluid transport in sub-1 nm liquid-filled nanogrooves, uncovering continuum breakdown and providing a transport baseline relevant to next-generation semiconductor etching.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Advances in computational chemistry and catalysis: honouring Jumras Limtrakul's 72nd birthday

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP90063A, Editorial

Thana Maihom, Chularat Wattanakit
Dr Thana Maihom and Dr Chularat Wattanakit introduce the PCCP themed issue on advances in computational chemistry and catalysis: honouring Jumras Limtrakul's 72nd birthday.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Roaming dynamics in highly excited-state unimolecular and complex bimolecular reactions

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00404K, Perspective

Yanlin Fu, Yong-Chang Han, Dong Hui Zhang, Joel M. Bowman, Bina Fu
Roaming has been established as an unconventional reaction pathway that produces unexpected molecular products by circumventing the minimum-energy path associated with traditional transition states. Since its initial identification in 2004,...
The content of this RSS Feed (c) The Royal Society of Chemistry

ψ-BCN Monolayers as Emerging 2D Materials: Effects of Hydrogen Passivation on Structure, Stability, and Functionality

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00571C, Paper

Dilna Azhikodan, Debesh R Roy, Marcus Einert, Siby Thomas, Vipin Kumar
Two-dimensional (2D) materials with non-hexagonal topologies provide a promising platform for investigating unconventional electronic, optical, and mechanical properties. Using density functional theory (DFT), we investigate the structural, vibrational, electronic, and...
The content of this RSS Feed (c) The Royal Society of Chemistry

Unraveling prothionamide solubility enhancement by ionic liquids: from molecular screening to microscopic insights

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00386A, Paper

Xiaowen Sun, Junqi Bai, Chuanrun Li, Zhigang Lei, Chengmin Gui, Yichun Dong, Xiaoyi Gao, Yanyan Guo
This study tackles the poor aqueous solubility of prothionamide (PTO), a poorly water-soluble anti-tuberculosis drug, and innovatively proposes utilizing ionic liquid (IL) technology to enhance its solubility.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Quasi-solid electrolytes using a single-cation ionic liquid

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04903B, Communication

Open Access

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

Yuta Ito, Keigo Kubota, Yuta Maeyoshi, Toyoki Okumura, Kazuki Yoshii
Quasi-solid electrolytes combining LATP and a single-cation ionic liquid (SCIL) show conductivity comparable to that of SCIL, with suppressed concentration polarization, and serve as a platform to study ion transport in composite electrolytes.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Fast and ultrafast charge transfer dynamics in organic dye sensitizers anchored on TiO2 for photoelectrochemical cells

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00604C, Paper

Open Access

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

Federica Ruani, Matteo Bartolini, Elena Ermini, Elisa Bandini, Andrea Barbieri, Adalgisa Sinicropi, Alessandro Mordini, Lorenzo Zani, Barbara Ventura
Charge-carrier dynamics in three push–pull dyes for DS-PEC applications, revealed by ultrafast transient absorption spectroscopy.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Formation and photolysis of multifunctional organic nitrates from the reaction of limonene and NO3 radicals

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00964F, Paper

Open Access

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

Laura Wüst, Lasse Moormann, Patrick Dewald, Eunyeong Jin, Jan Schuladen, Jonathan Williams, Frank Drewnick, Ulrich Pöschl, Jos Lelieveld, John N. Crowley
Using high-resolution time-of-flight chemical ionization mass spectrometry, we examine the formation and photolysis of multifunctional organic nitrates generated in the NO₃-initiated oxidation of limonene.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Synergistic optimization of the thermoelectric properties of the 2D MgI2/Bi2S3 heterostructure via biaxial strain

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00188B, Paper

Chunwei Zhang, Kangjia Lv, Xiaobo Jiang, Qian Lu, Liang Li, Haixiang Huan, Linzhen Zhou, Cui Bo
Under −4% to 4% biaxial strain, the MgI₂/Bi₂S₃ heterojunction achieves a peak ZT of 1.62 at 600 K via strain-modulated thermoelectric properties.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Revealing Formic Acid Adsorption Geometries on Magnetite (001) and (111) Surfaces by IRAAS Line Shape Analysis

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D5CP00848D, Paper

Open Access

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

Heshmat Noei, Marcus Creutzburg, Gregor Vonbun-Feldbauer, Andreas Stierle
On oxide surfaces, the sign of an Infrared band depends to a large extent on the polarization of light and the geometry of the adsorbed species. In this work, we...
The content of this RSS Feed (c) The Royal Society of Chemistry

Water interactions with condensed carboxylic acids: adsorption and desorption of water on valeric acid surfaces

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01088A, Paper

Open Access

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

Sofia M. Johansson, Josip Lovrić, Erik S. Thomson, Xiangrui Kong, Jan B. C. Pettersson
Water uptake on valeric acid surfaces is dominated by trapping and rapid desorption. Molecularly thin coatings exhibit higher water accommodation than bulk-like layers.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Enhancement of DSSCs using Dy3+-doped BaTiO3@CaF2 inorganic hybrid photoabsorbers

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04716A, Paper

Tatiane M. da Rocha, Luciano T. Gularte, Cristian D. Fernandes, Suellen Maria V. Novais, Sérgio da S. Cava, Pedro L. G. Jardim, Cristiane W. Raubach, Ivus L. Matos, Eduardo C. Moreira, Mário E. G. Valerio, Zélia S. Macedo, Tatiane S. Lilge, Mario Lucio Moreira
P25 hybridized with BaTiO₃ + CaF₂ + Dy showed a superior photovoltaic response when compared to pure P25 applied to DSSC cells, demonstrating potential application to solar energy conversion devices.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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, Advance Article
DOI: 10.1039/D6CP00839A, Paper

Jia-lin Guan, Yao Jie, Yi-Fan Zhang, Dan-Ni Chen, Yan-Jing Ren, Xin-Yi Du, Xiao-Heng Zhang, Hong Yan
Ternary Mg₂CaM^III-LDHs remove Cd²⁺, Cu²⁺ and Pb²⁺ via adsorption and isomorphic substitution, achieving super-stable mineralization.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Designing high-performance thermoelectrics through chalcogen engineering in InSe-based layered materials

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01045H, Paper

Shivani Vinod, Tanu Choudhary, Raju K. Biswas
Chalcogen-engineered InSe alloys achieve ZT = 3.08 (n-type, InSe_0.5Te_0.5) and ZT = 1.17 (p-type, InS_0.5Te_0.5) at 600 K via band convergence, phonon softening and suppressed lattice thermal conductivity.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Hybrid quartic force fields with atom-specific basis sets: an efficient route to calculate anharmonic vibrational spectra

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04647E, Paper

Mokshi Sharma, Tapta Kanchan Roy
ASHBS: a computationally efficient yet accurate technique to calculate quantum anharmonic vibrational spectra.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Computational investigation of BMS-984923 against Alzheimer's amyloid-beta (Aβ) structures: insights into their molecular interactions and inhibition of aggregation

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D5CP04916D, Paper

Smita Patir, Anupaul Baruah
Computational analysis shows that BMS-984923 inhibits Aβ₄₂ aggregation by reducing β-sheet formation and exhibiting favorable binding interactions.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Elucidating CO2 dynamics in high-entropy MOF-74 via machine learning interatomic potentials

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00476H, Paper

Klichchupong Dabsamut, Ching-Ming Wei
Machine-learning molecular dynamics shows that CO₂ transport in high-entropy MOF-74 is governed by parent-metal contributions, yielding a composition-weighted diffusivity rather than an emergent transport regime.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Δ-machine learning of triplet excitation energies in organic chromophores

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP01296E, Communication

Arka Pratim Ghosh, Koyal Roy, Kalishankar Bhattacharyya
Here, we report a Δ-machine learning approach for predicting triplet excitation energies (T₁) of diverse organic chromophores by combining high quality reference data with quantum chemical calculations.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Vibrational infrared and Raman spectra of the methanol molecule with equivariant neural-network property surfaces

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00608F, Paper

Ayaki Sunaga, Albert P. Bartók, Edit Mátyus
Electric dipole and polarizability surfaces are developed for the methanol molecule using ab initio electronic structure data, computed at the CCSD/aug-cc-pVTZ level of theory, and equivariant neural networks.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

The dominant role of N-containing side chains in peptide-mediated graphene dispersion and stabilization: a molecular dynamics simulation study

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00101G, Paper

Rongqing Xia, Xiaoping Zeng, Dawei Wang, Qianqian Liu, Jiangyu Wu, Lu Cai
Graphene exhibits exceptional physical properties, yet its strong interlayer van der Waals interactions and hydrophobic nature lead to severe aggregation in aqueous environments, limiting scalable processing.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Tuning the electronic structure and stability of Au38(SR)24 nanoclusters via site-selective palladium doping

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00438E, Paper

Qingyao Gong, Xiaxi Lei, Wenhui Zhao, Gang Wang, Wen Wu Xu
This study computationally investigated the structural, energetic, electronic, and optical properties of palladium-doped isomers of Au₃₈(SR)₂₄ nanoclusters, with a specific focus on the previously unexplored isomer [Au₃₈(SR)₂₄]_T.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Structures and properties of carbon-doped amorphous silicon as an anode for lithium ion batteries: a first-principles study

Phys. Chem. Chem. Phys., 2026, Advance Article
DOI: 10.1039/D6CP00511J, Paper

Wangyang Ruan, Caimeng Yu, Zhe Li, Shu Luo, Daosong Zha, Cen Wang, Min Wu
In amorphous silicon, carbon doping suppresses lithium diffusion, in contrast to its enhancing effect in crystalline silicon.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Influence of Blend Composition on Morphology and Exciton-Charge Dynamics in MEH-PPV:PMMA Thin Films

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00755D, Paper

Open Access

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

Jung Won Yoon, Habtom Gobeze, Kirk Schanze
The interplay between morphology and exciton and polaron dynamics defines the photophysics of conjugated polymer blends. A systematic series of MEH-PPV:PMMA blend films, spanning from dilute dispersions to pristine MEH-PPV...
The content of this RSS Feed (c) The Royal Society of Chemistry

Theoretical Study of Electronic Structure and Chemical Bonding in MOB⁻ and MBO⁻ (M = Sc -Zn) Molecules

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01036A, Paper

Ze-Hui Wang, Xue-Lian Jiang, Xiaohu Yu, Tianlei Zhang, Jun Li, Cong-Qiao Xu
The boronyl anion (BO⁻) is a more polarized, isoelectronic analogue of CO, rendering it a promising ligand for expanding "carbonyl-like" coordination chemistry into realms of heightened reactivity and electronic diversity....
The content of this RSS Feed (c) The Royal Society of Chemistry

Photophysical Tuning via Piperazine Nitrogen Torsion in a Ferrocene-Aminonaphthalimide Derivative

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00759G, Paper

Open Access

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

Christina Eleftheria Tzeliou, Demeter Tzeli
Molecules respond to changes in their environment which may affect their photophysical properties. This computational study uses DFT and TD-DFT methods to investigate how the environmental changes tune photophysical properties...
The content of this RSS Feed (c) The Royal Society of Chemistry

In vivo 2D-IR Spectroscopy of [NiFe] Hydrogenases: A Shielding Role of the Protein Matrix

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00618C, Paper

Open Access

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

Mathesh Vaithiyanathan, Cornelius Constantin Maria Bernitzky, Denise Poire, Janna Schoknecht, Igor V. Sazanovich, Partha Malakar, Ryan Phelps, Paul M Donaldson, Gregory M Greetham, Ingo Zebger, Oliver Lenz, Marius Horch
ABSTRACT: Hydrogenases are metalloenzymes that catalyze the cleavage and evolution of dihydrogen (H₂), a perfectly clean fuel. Thus, they represent ideal model catalysts for sustainable energy conversion approaches utilizing H₂....
The content of this RSS Feed (c) The Royal Society of Chemistry

Electronic Accommodation Versus Geometric Frustration in Doped Icosahedral Titanium Nanoclusters

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP01333C, Communication

Maurício Jeomar Piotrowski
The stability of finite atomic systems is commonly rationalized in terms of geometric coordination or cohesive-energy arguments. In the sub-nanometer regime, however, where structural closure imposes intrinsic geometric frustration, such...
The content of this RSS Feed (c) The Royal Society of Chemistry

Ground and low-lying electronic states of the diatomic molecule TiV from quantitative multireference ab initio calculations.

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00590J, Paper

Open Access

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

Magdalene Liosi, Aristotle Papakondylis
The lowest electronic states of the transition intermetallic TiV molecule have been studied by first principles employing the multireference configuration interaction technique and large correlation consistent basis sets. The ground...
The content of this RSS Feed (c) The Royal Society of Chemistry

Exploiting Z-scheme charge carrier dynamics in MA2Z4 based van der Waals heterostructures for bias-assisted water splitting applications

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00654J, Paper

Zi-Xuan Li, Chuan-Lu Yang, Xiaohu Li, Yuliang Liu, Wenkai Zhao, Feng Gao
The MA 2 Z 4 (M = transition metal; A = Si, Ge; Z = N, P, As) monolayers, characterized by exceptional stability and tailorable electronic structures, offer a versatile...
The content of this RSS Feed (c) The Royal Society of Chemistry

Electro-wetting behavior of Imidazolium based Hydrophilic Ionic Liquid on Rough surface: A molecular dynamics study

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D5CP04096E, Paper

Devargya Chakraborty, Sandip Khan
In this work, we study the electro-wetting behavior of aqueous Imidazolium based Ionic Liquids (ILs) using classical molecular dynamics (MD) simulation, with a particular focus on 1-Ethyl-3-methylimidazolium tetrafluoroborate ([EMIM] [BF4])...
The content of this RSS Feed (c) The Royal Society of Chemistry

High Selectively C2H4/C2H2 Separation by cyano-functionalized alkadiyne-pyrene conjugated frameworks membrane

Phys. Chem. Chem. Phys., 2026, Accepted Manuscript
DOI: 10.1039/D6CP00141F, Paper

Jie Liu, Junjie Chen, Guosheng Shi, Junjie Hao, Caiyuan Wu, Yuqing Liu, Xu Zhao, Xing Liu
The effective separation of gas molecules is of significant importance and presents a considerable challenge in industrial processes, particularly for species with similar kinetic diameters such as ethylene and acetylene....
The content of this RSS Feed (c) The Royal Society of Chemistry

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

Phys. Chem. Chem. Phys., 2026, 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...
The content of this RSS Feed (c) The Royal Society of Chemistry

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...
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

Molecular 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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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...
The content of this RSS Feed (c) The Royal Society of Chemistry

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...
The content of this RSS Feed (c) The Royal Society of Chemistry

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...
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

The 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

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

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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...
The content of this RSS Feed (c) The Royal Society of Chemistry

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...
The content of this RSS Feed (c) The Royal Society of Chemistry

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,...
The content of this RSS Feed (c) The Royal Society of Chemistry

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...
The content of this RSS Feed (c) The Royal Society of Chemistry

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...
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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⁺.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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).
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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).
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
To cite this article before page numbers are assigned, use the DOI form of citation above.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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%.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry

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.
The content of this RSS Feed (c) The Royal Society of Chemistry