Publications

Pathak, S.; Lang, L.; Neese, F. A Dynamic Correlation Dressed Complete Active Space Method: Theory, Implementation, and Preliminary Applications. The Journal of Chemical Physics 2017, 147, 234109.

Mai, S.; Plasser, F.; Pabst, M.; Neese, F.; Köhn, A.; González, L. Surface Hopping Dynamics Including Intersystem Crossing Using the Algebraic Diagrammatic Construction Method. The Journal of Chemical Physics 2017, 147, 184109.

Grimme, S.; Bannwarth, C.; Dohm, S.; Hansen, A.; Pisarek, J.; Pracht, P.; Seibert, J.; Neese, F. Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra. Angewandte Chemie International Edition 2017, 56, 14763–14769.

Huntington, L. M. J.; Krupička, M.; Neese, F.; Izsák, R. Similarity Transformed Equation of Motion Coupled-Cluster Theory Based on an Unrestricted Hartree-Fock Reference for Applications to High-Spin Open-Shell Systems. The Journal of Chemical Physics 2017, 147, 174104.

Lohmiller, T.; Krewald, V.; Sedoud, A.; Rutherford, A. W.; Neese, F.; Lubitz, W.; Pantazis, D. A.; Cox, N. The First State in the Catalytic Cycle of the Water-Oxidizing Enzyme: Identification of a Water-Derived μ-Hydroxo Bridge. Journal of the American Chemical Society 2017, 139, 14412–14424.

Maganas, D.; DeBeer, S.; Neese, F. A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-Ray Emission Spectra: A Case Study. Inorganic Chemistry 2017, 56, 11819–11836.

Matsuoka, H.; Retegan, M.; Schmitt, L.; Höger, S.; Neese, F.; Schiemann, O. Time-Resolved Electron Paramagnetic Resonance and Theoretical Investigations of Metal-Free Room-Temperature Triplet Emitters. Journal of the American Chemical Society 2017, 139, 12968–12975.

Chilkuri, V. G.; DeBeer, S.; Neese, F. Revisiting the Electronic Structure of FeS Monomers Using Ab Initio Ligand Field Theory and the Angular Overlap Model. Inorganic Chemistry 2017, 56, 10418–10436.

Neese, F. High‐Level Spectroscopy, Quantum Chemistry, and Catalysis: Not Just a Passing Fad. Angewandte Chemie International Edition 2017, 56, 11003–11010.

Kubas, A.; Noak, J.; Trunschke, A.; Schlögl, R.; Neese, F.; Maganas, D. A Combined Experimental and Theoretical Spectroscopic Protocol for Determination of the Structure of Heterogeneous Catalysts: Developing the Information Content of the Resonance Raman Spectra of M1 MoVO_x. Chemical Science 2017, 8, 6338–6353.

Pedersen, K. S.; Woodruff, D. N.; Singh, S. K.; Tressaud, A.; Durand, E.; Atanasov, M.; Perlepe, P.; Ollefs, K.; Wilhelm, F.; Mathonière, C.; Neese, F.; Rogalev, A.; Bendix, J.; Clérac, R. [OsF₆]^x−: Molecular Models for Spin‐Orbit Entangled Phenomena. Chemistry – A European Journal 2017, 23, 11244–11248.

Guo, Y.; Sivalingam, K.; Valeev, E. F.; Neese, F. Explicitly Correlated N-Electron Valence State Perturbation Theory (NEVPT2-F12). The Journal of Chemical Physics 2017, 147, 064110.

Jung, J.; Atanasov, M.; Neese, F. Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes. Inorganic Chemistry 2017, 56, 8802–8816.

Krupička, M.; Sivalingam, K.; Huntington, L.; Auer, A. A.; Neese, F. A Toolchain for the Automatic Generation of Computer Codes for Correlated Wavefunction Calculations. Journal of Computational Chemistry 2017, 38, 1853–1868.

Singh, S. K.; Eng, J.; Atanasov, M.; Neese, F. Covalency and Chemical Bonding in Transition Metal Complexes: An Ab Initio Based Ligand Field Perspective. Coordination Chemistry Reviews 2017, 344, 2–25.

Sabenya, G.; Lázaro, L.; Gamba, I.; Martin-Diaconescu, V.; Andris, E.; Weyhermüller, T.; Neese, F.; Roithova, J.; Bill, E.; Lloret-Fillol, J.; Costas, M. Generation, Spectroscopic, and Chemical Characterization of an Octahedral Iron(V)-Nitrido Species with a Neutral Ligand Platform. Journal of the American Chemical Society 2017, 139, 9168–9177.

Bistoni, G.; Riplinger, C.; Minenkov, Y.; Cavallo, L.; Auer, A. A.; Neese, F. Treating Subvalence Correlation Effects in Domain Based Pair Natural Orbital Coupled Cluster Calculations: An Out-of-the-Box Approach. Journal of Chemical Theory and Computation 2017, 13, 3220–3227.

Kalinowski, J.; Wennmohs, F.; Neese, F. Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree–Fock Method. Journal of Chemical Theory and Computation 2017, 13, 1360–1370.

Sparta, M.; Retegan, M.; Pinski, P.; Riplinger, C.; Becker, U.; Neese, F. Multilevel Approaches Within the Local Pair Natural Orbital Framework. Journal of Chemical Theory and Computation 2017, 13, 3198–3207.

Kupper, C.; Mondal, B.; Serrano-Plana, J.; Klawitter, I.; Neese, F.; Costas, M.; Ye, S.; Meyer, F. Nonclassical Single-State Reactivity of an Oxo-Iron(IV) Complex Confined to Triplet Pathways. Journal of the American Chemical Society 2017, 139, 8939–8949.