Publikationen von Georgi L. Stoychev

Zeitschriftenartikel (7)

2022
Zeitschriftenartikel
Poidevin, C.; Stoychev, G. L.; Ripplinger, C.; Auer, A. A.: High Level Electronic Structure Calculation of Molecular Solid-State NMR Shielding Constants. Journal of Chemical Theory and Computation 18 (4), S. 2408 - 2417 (2022)
2021
Zeitschriftenartikel
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)
2020
Zeitschriftenartikel
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), S. 6950 - 6967 (2020)
Zeitschriftenartikel
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)
2018
Zeitschriftenartikel
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), S. 4756 - 4771 (2018)
Zeitschriftenartikel
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), S. 619 - 637 (2018)
2017
Zeitschriftenartikel
Stoychev, G. L.; Auer, A. A.; Neese, F.: Automatic Generation of Auxiliary Basis Sets. Journal of Chemical Theory and Computation 13 (2), S. 554 - 562 (2017)
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