The electrostatic potential as a descriptor for the protonation propensity in automated exploration of reaction mechanisms

JOURNAL ARTICLE published 2019 in Faraday Discussions

Research funded by Schweizerischer Nationalfonds zur Förderung der Wissenschaftlichen Forschung (200021_182400)

Authors: Stephanie A. Grimmel | Markus Reiher

Physio-chemical hydrodynamic mechanism underlying the formation of thin adsorbed boundary films

JOURNAL ARTICLE published 2012 in Faraday Discussions

Authors: W. W. F. Chong | M. Teodorescu | H. Rahnejat

Orbital optimisation in xTC transcorrelated methods

JOURNAL ARTICLE published 2024 in Faraday Discussions

Authors: Daniel Kats | Evelin Martine Corvid Christlmaier | Thomas Schraivogel | Ali Alavi

Evidence for the extraterrestrial origin of polycyclic aromatic hydrocarbons in the Martian meteorite ALH84001

JOURNAL ARTICLE published 1998 in Faraday Discussions

Authors: Simon J. Clemett | Maria T. Dulay | J. Seb Gillette | Xavier D. F. Chillier | Tania B. Mahajan | Richard N. Zare

Mapping the protonation states of the histidine brace in an AA10 lytic polysaccharide monooxygenase using CW-EPR spectroscopy and DFT calculations

JOURNAL ARTICLE published 2022 in Faraday Discussions

Authors: Peter J. Lindley | Alison Parkin | Gideon J. Davies | Paul H. Walton

Spin-labelled Au nanoparticles

JOURNAL ARTICLE published 2004 in Faraday Discussions

Authors: Victor Chechik | Helen J. Wellsted | Alexander Korte | Bruce C. Gilbert | Horia Caldararu | Petre Ionita | Agneta Caragheorgheopol

A multiscale modelling approach to elucidate the mechanism of the oxygen evolution reaction at the hematite–water interface

JOURNAL ARTICLE published 2021 in Faraday Discussions

Research funded by Nederlandse Organisatie voor Wetenschappelijk Onderzoek (FOM program no. 147 “CO2 neutral fuels”)

Authors: V. Sinha | D. Sun | E. J. Meijer | T. J. H. Vlugt | A. Bieberle-Hütter

Photocatalytically active ladder polymers

JOURNAL ARTICLE published 2019 in Faraday Discussions

Research funded by H2020 European Research Council (No 796322) | Engineering and Physical Sciences Research Council (EP/N004884/1,EP/P034497/1.)

Authors: Anastasia Vogel | Mark Forster | Liam Wilbraham | Charlotte L. Smith | Alexander J. Cowan | Martijn A. Zwijnenburg | Reiner Sebastian Sprick | Andrew I. Cooper

Fractional conversion of microalgae from water blooms

JOURNAL ARTICLE published 2017 in Faraday Discussions

Authors: Yingdong Zhou | Linling Li | Rui Zhang | Changwei Hu

Kinetics of light-driven oxygen evolution at α-Fe₂O₃electrodes

JOURNAL ARTICLE published 2012 in Faraday Discuss.

Authors: Laurence M. Peter | K. G. Upul Wijayantha | Asif A. Tahir

The curious case of zeolite–clay/binder interactions and their consequences for catalyst preparation

JOURNAL ARTICLE published 2016 in Faraday Discussions

Authors: Gareth T. Whiting | Abhishek Dutta Chowdhury | Ramon Oord | Pasi Paalanen | Bert M. Weckhuysen

Adaptive chemistry of bifunctional gold nanoparticles at the air/water interface. A synchrotron X-ray study of giant amphiphiles

JOURNAL ARTICLE published 2004 in Faraday Discuss.

Authors: Kasper Nørgaard | Markus J. Weygand | Kristian Kjaer | Mathias Brust | Thomas Bjørnholm

Observational constraints on particle acidity using measurements and modelling of particles and gases

JOURNAL ARTICLE published 2017 in Faraday Discussions

Authors: J. G. Murphy | P. K. Gregoire | A. G. Tevlin | G. R. Wentworth | R. A. Ellis | M. Z. Markovic | T. C. VandenBoer

First stages of siderite crystallisation during CO₂ corrosion of steel evaluated using in situ synchrotron small- and wide-angle X-ray scattering

JOURNAL ARTICLE published 2015 in Faraday Discussions

Authors: Bridget Ingham | Monika Ko | Nick Laycock | Nigel M. Kirby | David E. Williams

Structures and optical properties of 4–5 nm bimetallic AgAu nanoparticles

JOURNAL ARTICLE published 2008 in Faraday Discuss.

Authors: Z. Y. Li | J. P. Wilcoxon | F. Yin | Y. Chen | R. E. Palmer | R. L. Johnston

Calcium phosphate mineralization beneath monolayers of poly(n-butylacrylate)–block–poly(acrylic acid) block copolymers

JOURNAL ARTICLE published 2008 in Faraday Discussions

Authors: Olivier Casse | Olivier Colombani | Katarzyna Kita-Tokarczyk | Axel H. E. Müller | Wolfgang Meier | Andreas Taubert

Mechanism of ammonia synthesis on Fe₃Mo₃N

JOURNAL ARTICLE published 2023 in Faraday Discussions

Research funded by Engineering and Physical Sciences Research Council (EP/L000202,EP/R026815/1,EP/T028629/1)

Authors: Michael D. Higham | Constantinos D. Zeinalipour-Yazdi | Justin S. J. Hargreaves | C. Richard A. Catlow

Concluding remarks

JOURNAL ARTICLE published 2015 in Faraday Discussions

Authors: Allan S. Myerson

Thermal behavior of astrophysical amorphous molecular ices

JOURNAL ARTICLE published 2023 in Faraday Discussions

Authors: Murthy S. Gudipati | Benjamin Fleury | Robert Wagner | Bryana L. Henderson | Kathrin Altwegg | Martin Rubin

Deciphering complex metabolite mixtures by unsupervised and supervised substructure discovery and semi-automated annotation from MS/MS spectra

JOURNAL ARTICLE published 2019 in Faraday Discussions

Research funded by Carnegie Trust for the Universities of Scotland (50470) | Biotechnology and Biological Sciences Research Council (BB/R022054/1) | Netherlands eScience Center (ASDI.2017.030)

Authors: Simon Rogers | Cher Wei Ong | Joe Wandy | Madeleine Ernst | Lars Ridder | Justin J. J. van der Hooft