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Chemical reactions

P Schwaller, A Vaucher, R Laplaza, C Bunne, A Krause, C Corminboeuf, T Laino, Machine intelligence for chemical reaction space, WCMS 12, e1604 (2022)

C A Bauer, S Grimme, How to Compute Electron Ionization Mass Spectra from First Principles, JPCA 120, 3755 (2016)

M Steinmetz, A Hansen, S Ehrlich, T Risthaus, S Grimme, Accurate Thermochemistry for Large Molecules with Modern Density Functionals, Top Curr Chem 365, 1 (2014)

S M Bachrach, Computational Organic Chemistry (Wiley, 2014) 2ed


P Buerger, J Akroyd, S Mosbach, M Kraft, A systematic method to estimate and validate enthalpies of formation using error-cancelling balanced reactions, Combustion and Flame 187, 105 (2018)

J M P Martirez, E A Carter, Prediction of a low-temperature N2 dissociation catalyst exploiting near-IR-to-visible light nanoplasmonics, Sci Adv 3, eaao4710 (2017)