Anneke Dittmer

Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2

Anneke Dittmer, Georgi L. Stoychev, Dimitrios Maganas, Alexander A. Auer, Frank Neese (2020). Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2. Journal of Chemical Theory and Computation, 16(11), pp. 6950-6967, DOI: 10.1021/acs.jctc.0c00067.