Publikationen von Frank Neese

Altun, A.; Neese, F.; Bistoni, G. Local energy decomposition analysis of hydrogen-bonded dimers within a domain-based pair natural orbital coupled cluster study. Beilstein Journal of Organic Chemistry 2018, 14, 919–929.

Lu, Q.; Neese, F.; Bistoni, G. Formation of Agostic Structures Driven by London Dispersion. Angewandte Chemie International Edition 2018, 57, 4760–4764.

Guo, Y.; Becker, U.; Neese, F. Comparison and combination of "direct" and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories. The Journal of Chemical Physics 2018, 148, 124117.

Brabec, J.; Lang, J.; Saitow, M.; Pittner, J.; Neese, F.; Demel, O. Domain-Based Local Pair Natural Orbital Version of Mukherjee’s State-Specific Coupled Cluster Method. Journal of Chemical Theory and Computation 2018, 14, 1370–1382.

Scheibe, B.; Pietzonka, C.; Mustonen, O.; Karppinen, M.; Karttunen, A. J.; Atanasov, M.; Neese, F.; Conrad, M.; Kraus, F. The [U₂F₁₂]²⁻ Anion of Sr[U₂F₁₂]. Angewandte Chemie International Edition 2018, 57, 2914–2918.

Yamamoto, K.; Li, J.; Garber, J. A. O.; Rolfes, J. D.; Boursalian, G.; Borghs, J. C.; Genicot, C.; Jacq, J.; van Gastel, M.; Neese, F.; Ritter, T. Palladium-catalysed electrophilic aromatic C–H fluorination. Nature 2018, 554, 511–514.

Römelt, C.; Ye, S.; Bill, E.; Weyhermüller, T.; van Gastel, M.; Neese, F. Electronic Structure and Spin Multiplicity of Iron Tetraphenylporphyrins in Their Reduced States as Determined by a Combination of Resonance Raman Spectroscopy and Quantum Chemistry. Inorganic Chemistry 2018, 57, 2141–2148.

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.

Maganas, D.; DeBeer, S.; Neese, F. Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical Systems. The Journal of Physical Chemistry A 2018, 122, 1215–1227.

de Souza, B.; Neese, F.; Izsák, R. On the theoretical prediction of fluorescence rates from first principles using the path integral approach. The Journal of Chemical Physics 2018, 148, 034104.

Pinski, P.; Neese, F. Communication: Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2). The Journal of Chemical Physics 2018, 148, 031101.

Dutta, A. K.; Nooijen, M.; Neese, F.; Izsák, R. Exploring the Accuracy of a Low Scaling Similarity Transformed Equation of Motion Method for Vertical Excitation Energies. Journal of Chemical Theory and Computation 2018, 14, 72–91.

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.; 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 2018, 148, 014301.

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 2018, 148, 011101.

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

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.