Georgi L. Stoychev

Automatic Generation of Auxiliary Basis Sets.

Frank Neese, Alexander A Auer, F. Neese, 2017, Journal of chemical theory and computation.

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

F. Neese, Anneke Dittmer, D. Maganas, 2020, Journal of chemical theory and computation.

A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics

F. Neese, D. Marx, A. Auer, 2020, Molecular Physics.

DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings.

F. Neese, J. Gauss, A. Auer, 2021, The Journal of chemical physics.

High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants

Christoph Riplinger, A. Auer, Georgi L Stoychev, 2022, Journal of chemical theory and computation.

Efficient and Accurate Prediction of Nuclear Magnetic Resonance Shielding Tensors with Double-Hybrid Density Functional Theory.

F. Neese, A. Auer, Georgi L Stoychev, 2018, Journal of chemical theory and computation.

Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals.

F. Neese, Róbert Izsák, A. Auer, 2018, Journal of chemical theory and computation.