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The last 5 uploaded publications
Automatic Generation of Auxiliary Basis Sets
Georgi L. Stoychev, Alexander A. Auer, Frank Neese (2016). Automatic Generation of Auxiliary Basis Sets. Journal of Chemical Theory and Computation, 13(2), pp. 554-562, DOI: 10.1021/acs.jctc.6b01041.
Article299 days agoSelf-Consistent Field Calculation of Nuclear Magnetic Resonance Chemical Shielding Constants Using Gauge-Including Atomic Orbitals and Approximate Two-Electron Integrals
Georgi L. Stoychev, Alexander A. Auer, Róbert Izsák, Frank Neese (2018). 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, DOI: 10.1021/acs.jctc.7b01006.
Article294 days agoEfficient and Accurate Prediction of Nuclear Magnetic Resonance Shielding Tensors with Double-Hybrid Density Functional Theory
Georgi L. Stoychev, Alexander A. Auer, Frank Neese (2018). 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, DOI: 10.1021/acs.jctc.8b00624.
Article294 days agoDLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings
Georgi L. Stoychev, Alexander A. Auer, Jürgen Gauß, Frank Neese (2021). DLPNO-MP2 second derivatives for the computation of polarizabilities and NMR shieldings. The Journal of Chemical Physics, 154(16), DOI: 10.1063/5.0047125.
Article294 days agoComputation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2
Anneke Dittmer, Georgi L. Stoychev, Dimitrios Maganas, Alexander A. Auer, Frank Neese (2020). 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, DOI: 10.1021/acs.jctc.0c00067.
Article294 days ago