RSC – Phys. Chem. Chem. Phys. latest articles- Mechanism of Drug Potency Enhancement via Methylation September 29, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03050A, PaperGoga Ram, Nirmalya BachharIn the past decade, the effect of methyl groups on drug molecules has gained raising interest in medicinal chemistry. Recent research has shown that the methyl group enhances the pharmaceutical...The content of this RSS Feed (c) The Royal Society of ChemistryGoga Ram
- Proton transfer across four-member hydrogen bonded network prefers over six-member hydrogen bonded network: Lactim-Lactam vs Imine-Amine photoisomerization September 29, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02420J, PaperSouvik Santra, Rintu Mondal, Nikhil GuchhaitIn this article, lactim-lactam vs imine-amine photoisomerization in two molecules namely 3-(benzo[d]thiazol-2-yl)pyridin-2-ol (BTPO) and 3-(1H-benzo[d]imidazol-2-yl)pyridin-2-ol (BIPO) has been studied using steady-state and time-resolved spectroscopic methods. The solved structure obtained from...The content of this RSS Feed (c) The Royal Society of ChemistrySouvik Santra
- Reaction Mechanism of Intramolecular C-C Coupling Catalyzed by the Non-heme Deoxypodophyllotoxin Synthase September 29, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02532J, PaperXue Zhang, Yongjun LiuDeoxypodophyllotoxin synthase (DPS) is a non-heme dioxygenase from Sinopodophyllum hexandrum that catalyzes the intramolecular C-C coupling reaction between the aromatic ring and the methylene group in the synthesis of the...The content of this RSS Feed (c) The Royal Society of ChemistryXue Zhang
- A DFT-based study of As2O3 adsorption using single and bimetallic atom-doped g-C3N4 September 29, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP02303C, PaperJialiang Sun, Xiantuo Chen, Shun Liu, Dapeng Wang, Min Li, Guangqian Luo, Hong Yao, Jiang Wu, Qizhen LiuCharge transfer between As2O3 and mono/diatom Co-doped g-C3N4 was analyzed via density functional theory in stable adsorption configurations.To cite this article before page numbers are assigned, use the DOI form […]Jialiang Sun
- Understanding Contrasting S2→S1 Internal Conversion Rates in Boron-Dipyrromethene Derivatives via Multi-Configuration Time-Dependent Hartree Method September 29, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02771C, PaperNeethu Anand, Munnyon Kim, Changmin Lee, Jinhyuk Ma, Taiha JooInternal conversion (IC) dynamics from higher-lying to lower electronic states following photoexcitation are often described as ultrafast, occurring in much less than 1 ps. However, IC processes can exhibit a...The content of this RSS Feed (c) The Royal […]Neethu Anand
- Partial Atomic Charge of Oxygen and Hydrogen Bonding Ability: Insights from Mass-Selective IR Spectroscopy of Jet-Cooled Hydrogen-Bonded Complexes September 29, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03250D, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Akshay Kumar Sahu, Anant Ram Satpathi, Saiprakash Rout, Radharaman Samanta, Laxmipriya Dash, Himansu S. BiswalHydrogen bond is a fundamental non-covalent interaction that underpins the structure and function of chemical and biological systems. […]Akshay Kumar Sahu
- Strong-field induced ionization and dissociation of cis- and trans-1,2-dichloroethylene: Cl+ and HCl+ fragments September 29, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03038B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Ephraim Anto, Rituparna Das, Vinitha Nimma, Madhusudhan P, Pranav Bhardwaj, Pooja Chandravanshi, Rajesh Kumar Kushawaha, Koushik SahaStrong-field induced ionization of polyatomic molecules using femtosecond laser pulses leads to complex fragmentation dynamics like […]Ephraim Anto
- Diffraction of fast heavy noble gas atoms, Ar, Kr and Xe on a LiF(001) surface, changing the tip of a ‘perfect’ AFM September 29, 2025Phys. Chem. Chem. Phys., 2025, Advance ArticleDOI: 10.1039/D5CP01817J, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Maxime Debiossac, Peng Pan, Carina Kanitz, Philippe RoncinDetector image of 500 eV argon atoms diffracted on a LiF(001) crystal surface around 1° incidence. Kr and Xe atoms are also investigated along the […]Maxime Debiossac
- Vibrational energy landscapes and energy flow in GPCRs: Comparison between class A and class B GPCRs using all atom and coarse-grained models September 29, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02918J, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Humanath Poudel, Pathick Halder Shaon, David J Wales, David M. LeitnerWe compare vibrational energy landscapes and dynamics of glucagon-like peptide 1 receptor (GLP-1R), a class B G-protein coupled receptor (GPCR), with corresponding […]Humanath Poudel
- Magnesium Perfluorinated Pinacolatoborate in Diglyme: Understanding Microscopic Structure in Rechargeable Magnesium Batteries September 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02632F, PaperNadezhda A. Andreeva, Vitaly V. ChabanMagnesium-ion batteries represent a hot research topic, thanks to their arguable potential for rechargeable portable devices. Unlike lithium, magnesium is the eighth most abundant element in the Earth’s crust, exhibiting...The content of this RSS Feed (c) The Royal Society of ChemistryNadezhda A. Andreeva
- Density-Aware Active Learning for Materials Discovery: A Case Study on Functionalized Nanoporous Materials September 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02908B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Vassilis Gkatsis, Petros Maratos, Christoforos Rekatsinas, George Giannakopoulos, Panagiotis KrokidasMachine learning algorithms often rely on large training datasets to achieve high performance. However, in domains like chemistry and materials science, acquiring such […]Vassilis Gkatsis
- Design of orthogonally jointed 2D transition metal dichalcogenide heterojunctions for enhanced Photoelectrochemical water reduction September 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02368H, PaperChih-hung Wu, Keng-Hung Chang, Yu-Hao Tu, Heng-Jui Liu, Chen-Hao Yeh2D transition metal dichalcogenide (TMD) heterostructures are promising photoelectrode materials for photoelectrocatalysis due to their favorable band structures and chemical activity. Unlike conventional layered-stacked designs, this study explores orthogonally jointed...The content of this RSS Feed (c) The Royal […]Chih-hung Wu
- The Bulk Photovoltaic Effect in the One-Dimensional Interface of Graphene/BN Superlattice September 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03159A, PaperYue Gao, Wenli Zou, Chunmei ZhangHeterointerfaces serve as critical platforms for tailoring bulk photovoltaic effect (BPVE), especially the one-dimensional (1D) interface, which often offers high densities of states, thus resulting in superior optical responses. However,...The content of this RSS Feed (c) The Royal Society of ChemistryYue Gao
- Thermodynamic properties of water in aqueous amine solutions studied by energy-representation method September 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02422F, PaperYuki Yokoyama, Keiji Yasuda, Tsuyoshi YamaguchiThe use of aqueous amine solutions for CO₂ capture is considered as a promising strategy for mitigating global warming, and reducing the energy consumption of the capture process is essential...The content of this RSS Feed (c) The Royal Society of ChemistryYuki Yokoyama
- Insights into Polarized Raman, Infrared, and Dielectric Spectra of Lead-Free (Na0.5Bi0.5)ZrO3 : A Density Functional Theoretical Investigation September 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP01885D, PaperManish Saha, Saket Asthana, Manish NiranjanIn this work, we present a DFT based first principle theoretical investigation of lattice dynamics, electronic structure, and dielectric properties of room temperature phase of Na0.5Bi0.5ZrO3 (NBZ) system. In particular,...The content of this RSS Feed (c) The Royal Society of ChemistryManish Saha
- Electric field-induced circularly polarised luminescence switching in chiral nematic liquid crystal with negative dielectric anisotropy September 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP03335G, Communication Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Daiya Suzuki, Kosuke Kaneko, Yoshitane ImaiAn emissive chiral nematic liquid crystal (N*-LC-MBBA/CPDI) was fabricated by doping an achiral nematic liquid crystal (N-LC), namely N-(4-methoxybenzylidene)-4-butylaniline (MBBA), which exhibits a negative dielectric anisotropy (Δε […]Daiya Suzuki
- Gas-phase reactivity of hexanuclear molybdenum [Mo6I14]2- and its photo-fragments towards O2 and CO2: combined mass spectrometry (MSn) and quantum chemical simulations September 28, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02611C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Aikaterini Tsirkou, Nina Tymínska, Richard O'Hair, Fabien Grasset, Yann Molard, Karine Costuas, Stéphane Cordier, Luke MacAleeseThe optical properties, photo-decomposition and photo-reactivity of [Mo6I14]2- clusters and associated photo-products are examined in the gas […]Aikaterini Tsirkou
- Unraveling the electronic properties of silicon carbide monolayers with Si/C vacancies September 25, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02316E, PaperEkaterina Vladimirovna Bartashevich, Sergey Sozykin, Vladimir G. TsirelsonThis study discusses the structural features and electronic properties of silicon carbide monolayers (SiCML) in which the loss of a neutral Si or C atom leads to the formation of...The content of this RSS Feed (c) The Royal Society of […]Ekaterina Vladimirovna Bartashevich
- Chiral surface control in the Soai reaction: a DFT study of αquartz-induced enantioselective autocatalysis September 25, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02751A, CommunicationIvan I Murygin, Ilya D. GridnevMechanism of enantioselectivity generation in theSoai reaction induced by chiral α-quartz surfaces was modeled by DFT computations. Analyzing transition states for S-and R-products formation on d-and l-quartz, revealed key stabilizing...The content of this RSS Feed (c) The Royal Society of ChemistryIvan I Murygin
- Desorption of fragments upon electron impact on adsorbates: implications for electron beam induced deposition September 25, 2025Phys. Chem. Chem. Phys., 2025, Accepted ManuscriptDOI: 10.1039/D5CP02552D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Chinmai Sai Jureddy, Jakub Jurczyk, Krzysztof Mackosz, Hlib Lyschuk, Jaroslav Kocisek, Piotr Weber, Michelle Ernst, Alexey Verkhovtsev, Andrey V. Solov'yov, Juraj Fedor, Ivo UtkeA molecular level understanding of surface chemistry involved in […]Chinmai Sai Jureddy
- Mechanism of Drug Potency Enhancement via Methylation September 29, 2025
