https://doi.org/10.5194/acp-22-5943-2022-supplement

Enhanced photodegradation of dimethoxybenzene isomers in/on ice compared to in aqueous solution (https://archive.materialscloud.org/record/2022.54) Ted Hullar, Theo Tran, Zekun Chen, Fernanda C. Bononi, Oliver Palmer, Davide Donadio, and Cort Anastasio https://doi.org/10.24435/materialscloud:q7-yg

Advanced capabilities for materials modelling with QUANTUM ESPRESSO (https://www.quantum-espresso.org) P. Giannozzi, O. Andreussi, T. Brumme, O. Bunau, M. Buongiorno Nardelli, M. Calandra, R. Car, C. Cavazzoni, D. Ceresoli, M. Cococcioni, N. Colonna, I. Carnimeo, A. Dal Corso, S. de Gironcoli, P. Delugas, R. A. DiStasio Jr., A. Ferretti, A. Floris, G. Fratesi, G. Fugallo, R. Gebauer, U. Gerstmann, F. Giustino, T. Gorni, J. Jia, M. Kawamura, H.-Y. Ko, A. Kokalj, E. Küçükbenli, M. Lazzeri, M. Marsili, N. Marzari, F. Mauri, N. L. Nguyen, H.-V. Nguyen, A. Otero-de-la-Roza, L. Paulatto, S. Poncé, D. Rocca, R. Sabatini, B. Santra, M. Schlipf, A. P. Seitsonen, A. Smogunov, I. Timrov, T. Thonhauser, P. Umari, N. Vast, X. Wu, and S. Baroni https://doi.org/10.1088/1361-648X/aa8f79

Continuum Embeddings in Condensed-Matter Simulations (http://www.quantum-environ.org/) O. Andreussi and G. Fisicaro https://doi.org/10.1002/qua.25725

QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach (https://www.cp2k.org/) Joost VandeVondele, Matthias Krack, Fawzi Mohamed, Michele Parrinello, Thomas Chassaing, and Jürg Hutter https://doi.org/10.1016/j.cpc.2004.12.014

Fast Parallel Algorithms for Short-Range Molecular Dynamics (https://www.lammps.org/) Steve Plimpton https://doi.org/10.1006/jcph.1995.1039