Publications of Georgi L. Stoychev

Journal Article (6)

2021
Journal Article
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.
2020
Journal Article
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.
Journal Article
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.
2018
Journal Article
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.
Journal Article
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.
2017
Journal Article
Stoychev, G. L.; Auer, A. A.; Neese, F. Automatic Generation of Auxiliary Basis Sets. Journal of Chemical Theory and Computation 2017, 13, 554–562.
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