RSC – Phys. Chem. Chem. Phys. latest articles- Molecular Docking, MM/GBSA, FEP/MD, and DFT/MM MD Studies on Predicting Binding Affinity of Carbonic Anhydrase II Inhibitors March 18, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04452A, PaperRyoma Shimizu, Yu Takano, Toru SaitoHuman carbonic anhydrase II (hCAII) is one of the zinc-containing metalloenzymes that catalyzes various hydration reactions. We report an investigation of whether modern computational tools can predict inhibitory potency of...The content of this RSS Feed (c) The Royal Society of ChemistryRyoma Shimizu
- High-Efficiency Solar Water Splitting and Tunable Excitons in the 2D RhTeCl Monolayer March 17, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00374E, PaperXian-huan Wu, Xiaofei Sheng, Cenglin Yao, Wenyu Fang, Xiao-Xiao Rao, Jiafu WangPhotocatalytic water splitting is a pivotal pathway for sustainable hydrogen production, where 2D materials are highly promising due to their exceptional properties. Here we systematically investigate the potential of monolayer...The content of this RSS Feed (c) […]Xian-huan Wu
- Determining Molecular Structures of Cytochrome P450 and Its Complex Associated with Model Cell Membranes March 17, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00572A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Guangyao Wu, Wen Guo, Pei Yang, Rui Huang, Ayyalusamy Ramamoorthy, Zhan ChenThe lipid membrane assisted interaction between cytochrome P450 (CYP450) and its reductase (CPR) plays a significant role in many biochemical reactions […]Guangyao Wu
- Advantages of discrete variable representation in variational quantum eigensolvers for vibrational energy calculations March 17, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP02860D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.K. Asnaashari, D. Bondarenko, R. V. KremsDiscrete variable representation (DVR) enables efficient quantum algorithms for molecular vibrations. DVR structure reduces VQE measurement complexity to polynomial scaling and yields shallow circuits that accurately […]K. Asnaashari
- A Quantitatively Constrained Framework for Defect Identification in Oxides: Application to Cr3+ Centers in PbTiO3 March 17, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00148C, PaperYavuz Berk Dinler, Muhammed AcikgozIdentifying paramagnetic defect centers in ferroelectric oxides is challenging due to the large configurational space of dopants and the strong sensitivity of spectroscopic signatures to local structure. In this work,...The content of this RSS Feed (c) The Royal Society of ChemistryYavuz Berk Dinler
- Dissecting Halide-Receptor Interactions in "Four Wall" Aryl-Extended Calix[4]pyrrole Complexes: The Role of the Aromatic Walls March 17, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP05050B, PaperLane M Terry, River Leversee, Gemma Aragay, Pablo Ballester, Anne McCoy, J. Mathias WeberWe report cryogenic ion vibrational spectroscopy of chloride, bromide, and iodide complexes with octa-methyl calix[4]pyrrole (omC4P) and with the tetra-α "four wall" 4-nitroarylextended calix[4]pyrrole (AEC4P). Experimental infrared spectra are compared...The content of this RSS […]Lane M Terry
- Shape and composition effects on the Debye temperature and breathing frequency of metal nanoparticles † March 17, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00043F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.William Rigaut, Florent CalvoThe vibrational properties of metal nanoparticles with dimensions 1-10 nm are computationally explored at the atomistic level of details, without resorting to lattice dynamics in the harmonic approximation. Using […]William Rigaut
- Organophosphate Ethyl Paraoxon on Ag and Au Surfaces: A Density Functional Theory Perspective March 17, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 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 OoiOrganophosphates, a class of organic compounds containing phosphorus, have garnered considerable attention due to their widespread applications […]Hang Hu
- Study of the methane reaction mechanism with a LaNiO3 oxygen carrier in chemical looping reforming March 17, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP04212G, PaperChenyao Wu, Hui Liu, Yile Zou, Ruizhi Li, Jing Liu, Yaning ZhangThe CH4 reaction mechanism on LaNiO3 (001) in chemical looping reforming was studied by DFT.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) […]Chenyao Wu
- Thermodynamics and electronic structure evolution from single-H2 adsorption to stepwise hydrogen loading of Fe metalloporphyrin March 17, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D6CP00311G, PaperMustafa Kurban, İskender MuzDispersion-corrected DFT maps the full H2-loading pathway (n = 1–20) of Fe metalloporphyrin, revealing a sharp transition from strong Kubas-type first-site binding (−0.47 eV; Td = 599 K) to weak dispersion-dominated outer-shell packing.To cite this article before page numbers are assigned, use the DOI […]Mustafa Kurban
- Bioinspired silver nanoparticles from Artemisia lerchiana as durable electrodes for next-generation supercapacitors March 16, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP05057J, PaperEvgeny Katz, Gunay Hasanova, Sabina Omarova, Nailya Abdullayeva, Afat Mammadova, Mehmet Firat Baran: , Abdulkadir Levent, Mehmet Tevfik Adican, Aziz Eftekhari, T. Kavetskyy, Ondrej Šauša, Oleh Smutok, Rovshan KhalilovThe biological green synthesis of silver nanoparticles (AgNPs) has attracted considerable attention due to its sustainability and potential applications […]Evgeny Katz
- Impact of the Halogen PB Radii in the Estimation of Protein-Ligand Binding Energies Using MM-PBSA Calculations March 16, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP03537F, PaperAndreia Fortuna, Paulo J. CostaHalogenation is a widely used strategy in drug design, not only to improve ADME properties but also because halogens can engage in halogen bonds (XBs) with biological targets. To predict...The content of this RSS Feed (c) The Royal Society of ChemistryAndreia Fortuna
- Radiative cooling of isolated Al$_5^-$ cluster ions observed on ultralong timescales as a test case for the validity of the harmonic cascade model March 16, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00329J, PaperYehuda Ben Shabo, Damian Muell, Viviane Charlotte Schmidt, Klaus Blaum, Paul Fischer, Sebastian George, Manfred Grieser, Florian Grussie, Oded Heber, Mark Alan Iron, Oldrich Novotny, Lutz Schweikhard, Andreas Wolf, Daniel Zajfman, Aigars Znotins, Holger Kreckel, Yoni TokerWhile discussing the vibrational radiative cooling of isolated cluster molecules, it […]Yehuda Ben Shabo
- The study of hydrogen adsorption-induced topological surface state in–out hop in MgB2 nodal-line semimetals via physics-informed Bayesian optimization March 16, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03713A, PaperQinchi Yue, Kun Bu, Ruzhi Wang, Changhao WangHydrogen adsorption triggers an abrupt “in–out hop” of topological surface states in the nodal-line semimetal MgB2. PIBO unifies Dirac-derived constraints with sparse ab initio data for meV-level accurate reconstruction.To cite this article before page numbers are assigned, use the DOI […]Qinchi Yue
- Carbonless Amino Acids and a Carbonless GHK Peptide March 16, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00567E, PaperPiotr Skurski, Iwona AnusiewiczCarbonless biomolecular design, in which carbon atoms are systematically replaced by boron and nitrogen under an isoelectronicity constraint, offers a route to carbon free analogues that retain the structural logic...The content of this RSS Feed (c) The Royal Society of ChemistryPiotr Skurski
- Insights into the molecular association of aqueous deep eutectic solvents using cell permeability March 16, 2026Phys. Chem. Chem. Phys., 2026, Advance ArticleDOI: 10.1039/D5CP03195H, PaperSaffron J. Bryant, Miyah N. Awad, Amanda N. Abraham, Izabela Miłogrodzka, Tamar L. Greaves, Gary BryantIn aqueous solutions proline and ethylene glycol act independently where ethylene glycol can permeate cells but proline cannot.To cite this article before page numbers are assigned, use the DOI form of citation […]Saffron J. Bryant
- Generalizable Mechanochemical Impact of Curvature Governing Stability and Reactivity at Catalytic Sites on Rippled Supports March 16, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04759E, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Sayan Banerjee, Sampad MandalGraphene is inherently prone to forming ripples and curved regions, both with and without defects, which modify its local geometry and, consequently, its electronic structure. Such curvature effects become […]Sayan Banerjee
- Molecular-Level Engineering of Gel Polymer Electrolytes in Sodiumion Batteries: A Comprehensive Computational Study March 16, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04104J, PaperMohammad Sadra Solook, Sahar Alamdar, Mahdi ZarifSodium-ion batteries (SIBs) represent promising low-cost alternatives to lithium-ion batteries (LIBs). However, critical challenges in electrolyte design -particularly in achieving both high ionic conductivity and cation transference number -must be...The content of this RSS Feed (c) The Royal Society of ChemistryMohammad Sadra Solook
- Pathways for Ethane Conversion to Ethylene and Regulation of Lattice Oxygen in Ethane Chemical looping Oxygen Carriers: A Review March 16, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D6CP00498A, Review ArticleTao Li, Yuelun Li, Zeshan Wang, Jiahao Zheng, Chunqiang Lu, Kongzhai Li, Dong TianEthylene is a fundamental petrochemical feedstock, and efficient, low-carbon ethane-to-ethylene processes are gaining increasing importance. This paper reviews major process routes, including steam cracking dehydrogenation, catalytic dehydrogenation, oxidative dehydrogenation, chemical...The content of this […]Tao Li
- Dynamic chiral quenching of europium and terbium excited states March 16, 2026Phys. Chem. Chem. Phys., 2026, Accepted ManuscriptDOI: 10.1039/D5CP04880J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.David Parker, Dominic J. Black, Robert Pal, Mark A Fox, Xinyi WenThe nature of dynamic quenching of the europium or terbum excited states in Δ and Λ stereoisomeric cationic complexes by S […]David Parker
- Molecular Docking, MM/GBSA, FEP/MD, and DFT/MM MD Studies on Predicting Binding Affinity of Carbonic Anhydrase II Inhibitors March 18, 2026
