Publikationen von Frank Neese
Alle Typen
Zeitschriftenartikel (623)
2018
Zeitschriftenartikel
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.
Zeitschriftenartikel
Lu, Q.; Neese, F.; Bistoni, G. Formation of Agostic Structures Driven by London Dispersion. Angewandte Chemie International Edition 2018, 57, 4760–4764.
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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.
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Saitow, M.; ; Neese, F.; 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.
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Zeitschriftenartikel
Atanasov, M.; Neese, F.; ; The [U2F12]2− Anion of Sr[U2F12]. Angewandte Chemie International Edition 2018, 57, 2914–2918.
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Yamamoto, K.; Li, J.; Garber, J. A. O.; Rolfes, J. D.; Boursalian, G.; ; ; ; van Gastel, M.; Neese, F.; Ritter, T. Palladium-catalysed electrophilic aromatic C–H fluorination. Nature 2018, 554, 511–514.
Zeitschriftenartikel
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.
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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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
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Dutta, A. K.; ; 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.
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Auer, A. A.; ; ; Bistoni, G.; ; ; ; ; ; ; ; ; ; ; ; ; ; ; Neese, F.; ; ; ; The furan microsolvation blind challenge for quantum chemical methods: First steps. The Journal of Chemical Physics 2018, 148, 014301.
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Guo, Y.; Riplinger, C.; Becker, U.; Liakos, D. G.; ; ; 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.
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Neese, F. Software update: the ORCA program system, version 4.0. Wiley Interdisciplinary Reviews: Computational Molecular Science 2018, 8, e1327.
2017
Zeitschriftenartikel
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.
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Neese, F.; ; Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction method. The Journal of Chemical Physics 2017, 147, 184109.
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Neese, F. Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra. Angewandte Chemie International Edition 2017, 56, 14763–14769.
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Huntington, L. M. J.; ; 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.
Zeitschriftenartikel
Lohmiller, T.; ; ; ; 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.