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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.
Article174 days agoDecomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework
Wolfgang Schneider, Giovanni Bistoni, Manuel Sparta, Masaaki Saitow, Christoph Riplinger, Alexander A. Auer, Frank Neese (2016). Decomposition of Intermolecular Interaction Energies within the Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation, 12(10), pp. 4778-4792, DOI: 10.1021/acs.jctc.6b00523.
Article174 days agoUnderstanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain‐Based Local Pair Natural Orbital Coupled Cluster Study
Giovanni Bistoni, Alexander A. Auer, Frank Neese (2016). Understanding the Role of Dispersion in Frustrated Lewis Pairs and Classical Lewis Adducts: A Domain‐Based Local Pair Natural Orbital Coupled Cluster Study. Chemistry - A European Journal, 23(4), pp. 865-873, DOI: 10.1002/chem.201604127.
Article169 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.
Article169 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.
Article169 days ago