Publications of Frank Neese

Gottschalk, H. C.; Poblotzki, A.; Suhm, M. A.; Al-Mogren, M. M.; Antony, J.; Auer, A. A.; Baptista, L.; Benoit, D. M.; Bistoni, G.; Bohle, F. et al.; Dahmani, R.; Firaha, D.; Grimme, S.; Hansen, A.; Harding, M. E.; Hochlaf, M.; Holzner, C.; Jansen, G.; Klopper, W.; Kopp, W. A.; Kröger, L. C.; Leonhard, K.; Mouhib, H.; Neese, F.; Pereira, M. N.; Ulusoy, I. S.; Wuttke, A.; Mata, R. A.: The furan microsolvation blind challenge for quantum chemical methods: First steps. The Journal of Chemical Physics 148 (1), 014301 (2018)

Guo, Y.; Riplinger, C.; Becker, U.; Liakos, D. G.; Minenkov, Y.; Cavallo, L.; Neese, F.: Communication: An improved linear scaling perturbative triples correction for the domain based local pair-natural orbital based singles and doubles coupled cluster method [DLPNO-CCSD(T)]. The Journal of Chemical Physics 148 (1), 011101 (2018)

Neese, F.: Software update: the ORCA program system, version 4.0. Wiley Interdisciplinary Reviews: Computational Molecular Science 8 (1), e1327 (2018)

Pathak, S.; Lang, L.; Neese, F.: A dynamic correlation dressed complete active space method: Theory, implementation, and preliminary applications. The Journal of Chemical Physics 147 (23), 234109 (2017)

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 147 (18), 184109 (2017)

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 56 (46), pp. 14763 - 14769 (2017)

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 147 (17), 174104 (2017)

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 139 (41), pp. 14412 - 14424 (2017)

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 56 (19), pp. 11819 - 11836 (2017)

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 139 (37), pp. 12968 - 12975 (2017)

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 56 (17), pp. 10418 - 10436 (2017)

Neese, F.: High‐Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing Fad. Angewandte Chemie International Edition 56 (37), pp. 11003 - 11010 (2017)

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 8 (9), pp. 6338 - 6353 (2017)

Pedersen, K. S.; Woodruff, D. N.; Singh, S. K.; Tressaud, A.; Durand, E.; Atanasov, M.; Perlepe, P.; Ollefs, K.; Wilhelm, F.; Mathonière, C. et al.; Neese, F.; Rogalev, A.; Bendix, J.; Clérac, R.: [OsF₆]^x−: Molecular Models for Spin‐Orbit Entangled Phenomena. Chemistry – A European Journal 23 (47), pp. 11244 - 11248 (2017)

Guo, Y.; Sivalingam, K.; Valeev, E. F.; Neese, F.: Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12). The Journal of Chemical Physics 147 (6), 064110 (2017)

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 56 (15), pp. 8802 - 8816 (2017)

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 38 (21), pp. 1853 - 1868 (2017)

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 344 (8), pp. 2 - 25 (2017)

Sabenya, G.; Lázaro, L.; Gamba, I.; Martin-Diaconescu, V.; Andris, E.; Weyhermüller, T.; Neese, F.; Roithova, J.; Bill, E.; Lloret-Fillol, J. et al.; 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 139 (27), pp. 9168 - 9177 (2017)

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 13 (7), pp. 3220 - 3227 (2017)