Multiscale QM/MM modelling of catalytic systems with ChemShell

You Lu, Kakali Sen, Chin Yong, David S. D. Gunn, John A. Purton, Jingcheng Guan, Alec Desmoutier, Jamal Abdul Nasir, Xingfan Zhang, Lei Zhu, Qing Hou, Joe Jackson-Masters, Sam Watts, Rowan Hanson, Harry N. Thomas, Omal Jayawardena, Andrew J. Logsdail, Scott M. Woodley, Hans M. Senn, Paul Sherwood, C. Richard A. Catlow, Alexey A. Sokol and Thomas W. Keal

Phys. Chem. Chem. Phys., 2023, 25, 21816
DOI: 10.1039/D3CP00648D

Density functional theory (DFT) study of water autoionization in solvated clusters

Kurt W. Kolasinski and Alexa M. Salkowski

The Journal of Chemical Physics, 2024, 161
DOI: 10.1063/5.0221225

Sustainable energy cycles based on liquid oxygenates as carbon-neutral hydrogen carriers: A holistic vision

James G. Highfield, Agnieszka M. Ruppert and Nicolas Keller

Catalysis Today, 2025, 451, 115207
DOI: 10.1016/j.cattod.2025.115207

Radical surface chemistry: Augmentation of reactivity by radicals at aqueous interfaces

Kurt W. Kolasinski

Surface Science Reports, 2025, 80, 100668
DOI: 10.1016/j.surfrep.2025.100668

Computational quantum chemistry of metal–organic frameworks

Indrani Choudhuri, Jingyun Ye and Donald G. Truhlar

Chemical Physics Reviews, 2023, 4
DOI: 10.1063/5.0153656

Single Atom Engineering for Electrocatalysis: Fundamentals and Applications

Mario Urso, Xiaohui Ju, Radhika Nittoor-Veedu, Hyesung Lee, Dagmar Zaoralová, Michal Otyepka and Martin Pumera

ACS Catal., 2025, 15, 11617
DOI: 10.1021/acscatal.4c08027

Recent Advances on the Valorization of Glycerol into Alcohols

Louise R. Smith, Mark Douthwaite, Karl Mugford, Nicholas F. Dummer, David J. Willock, Graham J. Hutchings and Stuart H. Taylor

Energies, 2022, 15, 6250
DOI: 10.3390/en15176250

UniversalQM/MMapproaches for general nanoscale applications

Katja‐Sophia Csizi and Markus Reiher

WIREs Comput Mol Sci, 2023, 13
DOI: 10.1002/wcms.1656

Level-Shifted Embedded Cluster Method for Modeling the Chemistry of Metal Oxides

Ming-Yu Yang and Xin-Ping Wu

J. Chem. Theory Comput., 2024, 20, 1386
DOI: 10.1021/acs.jctc.3c01123