RSC – Faraday Discuss. latest articles- Glucose electrooxidation reaction on Ni-based nanocatalysts for replacing OER in alkaline electrolyser June 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 June 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 June 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 May 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 May 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 May 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
- Spiers Memorial Lecture: Breakdown of universality in angstrom-scale flows May 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
- CO on a Rh/Fe3O4 single-atom catalyst: high-resolution infrared spectroscopy and near-ambient-pressure scanning tunnelling microscopy May 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
- Beyond Minimum Energy Conical Intersections: A Data-Driven Reconstruction of the Accessible Intersection Seam May 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 May 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 May 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 May 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 May 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. May 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 May 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
- Multireference perturbation theory (MRPT) geometry optimisations with scalar-relativistic effects: Effective core potential (ECP) and spin-free X2C Hamiltonian May 10, 2026Faraday Discuss., 2026, Accepted ManuscriptDOI: 10.1039/D6FD00057F, PaperJae Woo ParkIn quantum chemistry calculations, molecular systems containing heavy elements require additional considerations compared with molecules comprising only light elements. In particular, accurate descriptions of both relativistic effects and static correlation...The content of this RSS Feed (c) The Royal Society of ChemistryJae Woo Park
- Operando XPS studies of precisely size-selected Pd nano-catalysts for methane oxidation March 18, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D5FD00171D, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Alexander I. Large, Henry Hoddinott, Haamidah Sana, Elizabeth Jones, James J. C. Counter, Matthijs A. van Spronsen, Santosh Kumar, David C. Grinter, Pilar Ferrer, Bernd von Issendorf, Richard E. Palmer, Georg HeldChanges in the […]Alexander I. Large
- Catalytic hot-spots in CO oxidation resolved by operando electron microscopy March 12, 2026Faraday Discuss., 2026, Advance ArticleDOI: 10.1039/D6FD00011H, PaperChristian F. Elkjær, Sebastian P. F. Jespersen, Søren B. Vendelbo, Patricia J. Kooyman, Christian D. Damsgaard, Ib Chorkendorff, Stig HelvegOperando electron microscope reveals how Pt nanoparticles self-entangle thermally to form catalytic hot-spots in the CO oxidation reaction.To cite this article before page numbers are assigned, use the DOI form […]Christian F. Elkjær
- Evolution of size-selected Pt cluster catalysts on prototypical oxide supports March 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 March 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
- Glucose electrooxidation reaction on Ni-based nanocatalysts for replacing OER in alkaline electrolyser June 4, 2026
