Original ResearchPublished 5 October 2026Engineering a hemoglobin variant with enhanced stability and oxygen affinity using a protein language modelSergey Shityakov · Alexander S. Novikov · Ekaterina V. Skorb · Thomas DandekarFrontiers in Chemistrydoi 10.3389/fchem.2026.1898272
Original ResearchPublished 14 September 2026Statistics and physics of area-dependent dielectric breakdown: an overlooked yet inevitable natural phenomenonErnest Y. Wu · Takashi AndoFrontiers in Nanotechnologydoi 10.3389/fnano.2026.1885901
Original ResearchPublished 3 August 2026First-principles study of electrolyte components stability and orientation on MoS 2 surfaces: implications for SEI formation in sodium-ion batteriesLuis A. Selis · Utkarsh Vijay · Diego E. Galvez-ArandaFrontiers in Batteries and Electrochemistrydoi 10.3389/fbael.2026.1845442
Original ResearchPublished 20 July 2026Highly efficient hydrodeoxygenation of lignin-derived vanillin over CoN/C catalysts with isopropanolSiyue Li · Zhihua Deng · Yitong Zhang · Yongzhi Xiong · Liangliang Zhang · Changzhou ChenFrontiers in Chemical Engineeringdoi 10.3389/fceng.2026.1890729
Original ResearchPublished 14 July 2026In silico identification of organosulfur compounds from Allium ascalonicum L. as potential inhibitors of influenza A (H5N1): integrated DFT, docking, and molecular dynamics analysisRangga Adhi Prastika · Alifaghi Pahlevi Ervianto Putra · Muhammad Alesha Fadhana · Volta Kellik Setiawan · Moh. Royhan Afnani · Sukma Sahadewa · Fara Disa Durry · Aswin Rafif Khairullah · I Made Dwi Mertha Adnyana · Abhishek Singh · Maksim Rebezov · Abdugani Abdurasulov · Vikash Jakhmola · Nitin Sharma · Nadezhda V. Kupaeva · Imam Siswanto · Arif Nur Muhammad Ansori · Arli Aditya ParikesitFrontiers in Virologydoi 10.3389/fviro.2026.1857484
Original ResearchPublished 18 June 2026Identification of novel DNA gyrase B inhibitors in Mycobacterium species using integrated computational approachesJagritee Yadav · Lalhmangaihzuali · Harish Shukla · Anshuman Chandra · Sudhir Kumar Singh · Meenakshi SinghFrontiers in Tuberculosisdoi 10.3389/ftubr.2026.1854329
Environmental EngineeringPublished 9 April 2025A review on the recent mechanisms investigation of PFAS electrochemical oxidation degradation: mechanisms, DFT calculation, and pathwaysGengyang Li · Mason Peng · Qingguo Huang · Ching-Hua Huang · Yongsheng Chen · Gary Hawkins · Ke LiFrontiers in Environmental Engineeringdoi 10.3389/fenve.2025.1568542
CarbonPublished 5 February 2024Unlocking the paracetamol adsorption mechanism in graphene tridimensional-based materials: an experimental-theoretical approachCarolina F. de Matos · Mayara B. Leão · Laura F. O. Vendrame · Iuri M. Jauris · Ivana Zanella · Solange B. FaganFrontiers in Carbondoi 10.3389/frcrb.2024.1305183
CatalysisPublished 16 February 2023Non-reactive facet specific adsorption as a route to remediation of chlorinated organic contaminantsHao Guo · Emily A. Gerstein · Kshitij C. Jha · Iskinder Arsano · M. Ali Haider · Tuhin S. Khan · Mesfin TsigeFrontiers in Catalysisdoi 10.3389/fctls.2023.1116867
CatalysisPublished 3 February 2023The role of overlayered nitride electro-materials for N 2 reduction to ammoniaYounes Abghoui · Atef Iqbal · Egill SkúlasonFrontiers in Catalysisdoi 10.3389/fctls.2022.1096824
Metals and AlloysPublished 17 November 2022Machine learning prediction of the mechanical properties of refractory multicomponent alloys based on a dataset of phase and first principles simulationCongyan Zhang · Xuhang Gu · Uttam Bhandari · Jialin Lei · Shengmin Guo · Mathieu Kourouma · Abdennaceur Karoui · Shizhong YangFrontiers in Metals and Alloysdoi 10.3389/ftmal.2022.1036656
