Publications of Georgi L. Stoychev

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

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 18 (4), pp. 2408 - 2417 (2022)

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 154 (16), 164110 (2021)

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 16 (11), pp. 6950 - 6967 (2020)

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 118 (19-20), e1797916 (2020)

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 14 (9), pp. 4756 - 4771 (2018)

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 14 (2), pp. 619 - 637 (2018)

Stoychev, G. L.; Auer, A. A.; Neese, F.: Automatic Generation of Auxiliary Basis Sets. Journal of Chemical Theory and Computation 13 (2), pp. 554 - 562 (2017)