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The first microsolvation step for furans: New experiments and benchmarking strategies.
Gottschalk HC, Poblotzki A, Fatima M, Obenchain DA, Pérez C, Antony J, Auer AA, Baptista L, Benoit DM, Bistoni G, Bohle F, Dahmani R, Firaha D, Grimme S, Hansen A, Harding ME, Hochlaf M, Holzer C, Jansen G, Klopper W, Kopp WA, Krasowska M, Kröger LC, Leonhard K, Mogren Al-Mogren M, Mouhib H, Neese F, Pereira MN, Prakash M, Ulusoy IS, Mata RA, Suhm MA, Schnell M. Gottschalk HC, et al. Among authors: auer aa. J Chem Phys. 2020 Apr 30;152(16):164303. doi: 10.1063/5.0004465. J Chem Phys. 2020. PMID: 32357787
Automatic Generation of Auxiliary Basis Sets.
Stoychev GL, Auer AA, Neese F. Stoychev GL, et al. Among authors: auer aa. J Chem Theory Comput. 2017 Feb 14;13(2):554-562. doi: 10.1021/acs.jctc.6b01041. Epub 2017 Jan 10. J Chem Theory Comput. 2017. PMID: 28005364
62 results