RSC – Faraday Discuss. latest articles- Role of Iron Incorporation in the Structural and Chemical Stability of Spinel Cobalt Oxide under Oxygen Evolution Reaction Conditions in Neutral Media Tháng 6 8, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00075D, PaperEtsushi Tsuji, Yuki Shinagawa, Hiroyuki Okada, Satoshi Suganuma, Naonobu KatadaStable, earth-abundant catalysts for the oxygen evolution reaction (OER), which is a bottleneck in water electrolysis, operating in neutral media, are essential for advancing environmentally friendly water electrolysis and CO2...The content of this RSS Feed (c) The Royal Society of […]Etsushi Tsuji
- Towards direct dynamics simulation of photochemistry without the Born-Oppenheimer approximation Tháng 6 8, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00096G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Jong-Kwon Ha, Edith Leal-Sánchez, Ryan J MacDonellThe simulation of photochemical reactions requires a quantum mechanical treatment of electronic and nuclear dynamics. Most simulation approaches use the Born-Oppenheimer (BO) approximation and calculations of nonadiabatic couplings […]Jong-Kwon Ha
- Helium spin-echo as a surface-sensitive probe of vibrational energy dissipation Tháng 6 7, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D5FD00162E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Anton Tamtögl, John Ellis, William Allison, Agata Sabik, Grażyna Antczak, A. P. JardineHelium spin-echo spectroscopy can directly quantify linewidths and lifetimes of surface vibrational modes, from Rayleigh waves on Ag(001) to vibrations of organic […]Anton Tamtögl
- Glucose electrooxidation reaction on Ni-based nanocatalysts for replacing OER in alkaline electrolyser Tháng 6 4, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00078A, PaperAxel Rigoulet, Thibault Rafaïdeen, Teko Wilhelmin Napporn, Christophe CoutanceauIn a backdrop of energy transition and geopolitical tensions, efficient biomass-assisted hydrogen production with non-platinum group metals is sought out. Understanding of the related reaction mechanisms is crucial for the...The content of this RSS Feed (c) The Royal Society of ChemistryAxel Rigoulet
- Advances in the Projected Forces and Momenta Decoherence Method for Attosecond Nonadiabatic Molecular Dynamics Tháng 6 3, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00086J, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Gilbert Grell, Joachim Galiana, Stefano M. Cavaletto, Jesus Gonzalez-Vazquez, Alicia Palacios, Fernando MartínThe Projected Forces and Momenta (PFM) decoherence correction has been recently introduced [J. Chem. Theory Comput. 2025, 21, 10645] and successfully applied […]Gilbert Grell
- Understanding Solid Electrolyte Interphase Formation in Hydroborate-Based All-Solid-State Batteries Tháng 6 2, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00022C, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Hugo Braun, Arndt Remhof, Corsin BattagliaHydroborate solid electrolytes are attracting increasing attention as alternatives to argyrodite electrolytes for all-solid-state lithium and sodium batteries. In this work, we first summarize recent progress in mixed‑anion closo‑hydroborate […]Hugo Braun
- Unified adiabatic and diabatic excited-state description via the ensemble-variational quantum eigensolver Tháng 5 27, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00064A, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Christophe Soule, Bruno SENJEAN, Benjamin LasorneWithin the present noisy intermediate-scale quantum-computing era, hybrid quantum-classical-processor algorithms have emerged as promising avenues for tackling electronic-structure eigenproblems. Among them, the so-called ensemble-variational quantum eigensolver has been designed […]Christophe Soule
- Solid-liquid electrolyte interphases in quasi-solid-state lithium-sulfur batteries with argyrodite-type solid electrolyte separators Tháng 5 26, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00058D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Mistry Jaimini Jessica, Sramana Kundu, Lechen Yang, Longlong Wang, Mark P Stockham, Ben Spencer, Dominic Spencer-JollyQuasi-solid-state lithium-sulfur batteries offer a promising route to combine the high energy density of lithium-sulfur chemistry with improved interfacial […]Mistry Jaimini Jessica
- Spectrally Resolved X-Ray Scattering Tháng 5 25, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00068A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.David J Romano, Benjamin H Savitzky, Andres Moreno Carrascosa, Alexander Narkiewicz-Jodko, Joseph D Geiser, Patrick Y Wang, Lisa Huang, Stuart W. Crane, Xinxin Cheng, Mengning Liang, Sandra Mous, Michael P Minitti, Mats Simmermacher, Adam […]David J Romano
- CO on a Rh/Fe3O4 single-atom catalyst: high-resolution infrared spectroscopy and near-ambient-pressure scanning tunnelling microscopy Tháng 5 21, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D5FD00158G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Nail El Hocine Barama, Chunlei Wang, Panukorn Sombut, David Rath, Adam Lagin, Martin Ormoš, Lena Puntscher, Faith J. Lewis, Zdeněk Jakub, Florian Kraushofer, Moritz Eder, Matthias Meier, Michael Schmid, Ulrike Diebold, Cesare Franchini, Peter […]Nail El Hocine Barama
- Spiers Memorial Lecture: Breakdown of universality in angstrom-scale flows Tháng 5 21, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D6FD00054A, PaperLydéric BocquetAngstrom-scale fluidics reveals behaviors that defy universal laws, from anomalous dielectric effects to memristive transport. This breakdown of universality is not a limitation but an asset to enable new functionalities.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this […]Lydéric Bocquet
- Beyond Minimum Energy Conical Intersections: A Data-Driven Reconstruction of the Accessible Intersection Seam Tháng 5 19, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00060F, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Conner Baucom, Eleftherios Mainas, Elisa PieriMinimum energy conical intersections (MECIs) are widely used to rationalize nonadiabatic relaxation pathways, yet it remains unclear to what extent they provide a representative description of the intersection seam […]Conner Baucom
- NMR spectroscopic investigation of LiNO₃-induced SEI modification in Li–S batteries: A concentration-dependent study Tháng 5 17, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00047A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Jana Beatrice Fritzke, Mark Stockham, Marie Juramy, Samuel D. S. Fitch, Liam Furness, Nuria Garcia-Araez, Clare P. GreyThe growing demand for sustainable energy has intensified efforts to develop safer, high-performance batteries. Lithium metal offers […]Jana Beatrice Fritzke
- A Data-Efficient Machine-Learning Approach for Modeling the Photodynamics of All-trans Hexatriene based on Multireference Configuration Interaction Calculations Tháng 5 14, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00061D, PaperLuan Gabriel Fonseca dos Santos, Julio Cesar Chagas, Mikołaj Martyka, Pavlo O. Dral, Mario Barbatti, Francisco B.C. Machado, Richard Messerly, Hans LischkaAccurate simulations of excited-state photodynamics of polyenes remain challenging due to the high computational cost of multireference electronic-structure methods required to describe the coexistence of ionic and covalent […]Luan Gabriel Fonseca dos Santos
- Time-resolved extreme ultraviolet photoelectron spectroscopy of 4-bromophenotate anions in a liquid jet Tháng 5 13, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00059B, PaperDo Hyung Kang, Jaydeep Basu, Neal Haldar, Daniel M NeumarkThe dynamics of photo-excited 4-bromophenolate anions in aqueous solution are investigated using femtosecond extreme ultraviolet (XUV) time-resolved photoelectron spectroscopy (TRPES) in a liquid flat jet. Excitation to the first singlet...The content of this RSS Feed (c) The Royal Society of […]Do Hyung Kang
- Role of Tin Seed Layers in SEI Evolution and Lithium Electrodeposition Tháng 5 13, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00048G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Evelyn Wiśniewska, Xiaorui Shi, Rone Newitt, Ved Sanyal, Krishnaveni Palanisamy, Svetlana MenkinMetal batteries employing lithium or sodium anodes offer exceptional energy density but are limited by interfacial instability and uneven metal deposition, particularly in […]Evelyn Wiśniewska
- EOM-fpCCSD: An Accurate Alternative to EOM-CCSD for Doubly Excited and Charge-Transfer States. Tháng 5 11, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00062B, PaperKatharina Boguslawski, Pawel TecmerWe introduce a new equation-of-motion coupled-cluster method based on a pair coupled-cluster doubles (pCCD) reference, termed frozen-pair EOM-CCSD (EOM-fpCCSD). This approach combines the computational efficiency of the pCCD ansatz with...The content of this RSS Feed (c) The Royal Society of ChemistryKatharina Boguslawski
- Developing the science of self-healing catalysts Tháng 5 11, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D5FD00154D, PaperAbhaya K. Datye, Hien Pham, Andrew DeLaRiva, Brandon Burnside, Yipeng Sun, Andeas Sundermann, Yong WangAging Pt catalysts in air leads to anomalously large particles due to the high vapor pressure of PtO2. A physical mixture of the Pt catalyst with Pd, Rh or ceria allows the mobile atoms to […]Abhaya K. Datye
- Evolution of size-selected Pt cluster catalysts on prototypical oxide supports Tháng 3 11, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D6FD00002A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Lorenz J. Falling, Maximilian Huber, Johanna Reich, Matthias Krinninger, Sebastian Kaiser, Markus Döblinger, Marian D. Rötzer, Maximilian Krause, Andrey Shavorskiy, Suyun Zhu, Ueli Heiz, Hendrik Bluhm, Friedrich Esch, Barbara A. J. LechnerIn this comparative […]Lorenz J. Falling
- Electrostatic screening in nanotubes: a tubular response function framework Tháng 3 4, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D5FD00148J, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Peter Gispert, Nikita KavokineWe introduce tubular response functions – a generalisation of surface response functions that captures how nanotubes with arbitrary electronic properties screen Coulomb interactions.To cite this article before page numbers are assigned, […]Peter Gispert
- Role of Iron Incorporation in the Structural and Chemical Stability of Spinel Cobalt Oxide under Oxygen Evolution Reaction Conditions in Neutral Media Tháng 6 8, 2026
