Kaltschnee, L.; Pravdivtsev, A. N.; Gehl, M.; Huang, G.; Stoychev, G. L.; Riplinger, C.; Keitel, M.; Neese, F.; Hövener, J.-B.; Auer, A. A.; Griesinger, C.; Shima, S.; Glöggler, S. Parahydrogen-enhanced magnetic resonance identification of intermediates in [Fe]-hydrogenase catalysis. Nature Catalysis 2024, 7, 1417–1429.

Poidevin, C.; Stoychev, G. L.; Riplinger, C.; Auer, A. A. High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants. Journal of Chemical Theory and Computation 2022, 18, 2408–2417.

Stoychev, G. L.; Auer, A. A.; Gauss, J.; Neese, F. DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings. The Journal of Chemical Physics 2021, 154, 164110.

Dittmer, A.; Stoychev, G. L.; Maganas, D.; Auer, A. A.; Neese, F. 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 2020, 16, 6950–6967.

Auer, A. A.; Tran, V. A.; Sharma, B.; Stoychev, G. L.; Marx, D.; Neese, F. 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. Molecular Physics 2020, 118, e1797916.

Stoychev, G. L.; Auer, A. A.; Neese, F. Efficient and Accurate Prediction of Nuclear Magnetic Resonance Shielding Tensors with Double-Hybrid Density Functional Theory. Journal of Chemical Theory and Computation 2018, 14, 4756–4771.

Stoychev, G. L.; Auer, A. A.; Izsák, R.; Neese, F. Self-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals. Journal of Chemical Theory and Computation 2018, 14, 619–637.

Stoychev, G. L.; Auer, A. A.; Neese, F. Automatic Generation of Auxiliary Basis Sets. Journal of Chemical Theory and Computation 2017, 13, 554–562.