Publikationen von Frank Neese
Alle Typen
Zeitschriftenartikel (623)
2020
Zeitschriftenartikel
Sirohiwal, A.; Neese, F.; Pantazis, D. A. Protein Matrix Control of Reaction Center Excitation in Photosystem II. Journal of the American Chemical Society 2020, 142, 18174–18190.
Zeitschriftenartikel
Altun, A.; Neese, F.; Bistoni, G. Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations. Journal of Chemical Theory and Computation 2020, 16, 6142–6149.
Zeitschriftenartikel
Sirohiwal, A.; Berraud-Pache, R.; Neese, F.; Izsák, R.; Pantazis, D. A. Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry B 2020, 124, 8761–8771.
Zeitschriftenartikel
Auer, A. A.; Tran, V. A.; ; Stoychev, G. L.; ; Neese, F. A case study of density functional theory and domain-based local pair natural orbital coupled cluster for vibrational effects on EPR hyperfine coupling constants: vibrational perturbation theory versus ab initio molecular dynamics. Molecular Physics 2020, 118, e1797916.
Zeitschriftenartikel
Hillenbrand, J.; van Gastel, M.; Bill, E.; Neese, F.; Fürstner, A. Isolation of a Homoleptic Non-Oxo Mo(V) Alkoxide Complex: Synthesis, Structure and Electronic Properties of Penta-tert-Butoxymolybdenum. Journal of the American Chemical Society 2020, 142, 16392–16402.
Zeitschriftenartikel
Maganas, D.; ; ; ; ; ; ; ; Neese, F.; Magnetic Properties and Electronic Structure of the S = 2 Complex [MnIII{(OPPh2)2N}3] Showing Field-Induced Slow Magnetization Relaxation. Inorganic Chemistry 2020, 59, 13281–13294.
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Zeitschriftenartikel
Neese, F.; Explicitly correlated coupled cluster method for accurate treatment of open-shell molecules with hundreds of atoms. The Journal of Chemical Physics 2020, 153, 094105.
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Zeitschriftenartikel
Tran, V. A.; Neese, F. Double-hybrid density functional theory for g-tensor calculations using gauge including atomic orbitals. The Journal of Chemical Physics 2020, 153, 054105.
Zeitschriftenartikel
Rolfes, J. D.; Neese, F.; Pantazis, D. A. All‐electron scalar relativistic basis sets for the elements Rb–Xe. Journal of Computational Chemistry 2020, 41, 1842–1849.
Zeitschriftenartikel
Ghosh, S.; Das, S.; De, C. K.; Yepes, D.; Neese, F.; Bistoni, G.; Leutzsch, M.; List, B. Strong and Confined Acids Control Five Stereogenic Centers in Catalytic Asymmetric Diels–Alder Reactions of Cyclohexadienones with Cyclopentadiene. Angewandte Chemie International Edition 2020, 59, 12347–12351.
Zeitschriftenartikel
Neese, F.; Wennmohs, F.; Becker, U.; The ORCA quantum chemistry program package. The Journal of Chemical Physics 2020, 152, 224108.
Zeitschriftenartikel
Kollmar, C.; Sivalingam, K.; Neese, F. An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory. The Journal of Chemical Physics 2020, 152, 214110.
Zeitschriftenartikel
Schapiro, I.; ; ; Atanasov, M.; Neese, F.; ; Spin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(I)-viologen dyad assemblies. Chemical Science 2020, 11, 5511–5525.
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Zeitschriftenartikel
Auer, A. A.; ; ; Bistoni, G.; ; ; ; ; ; ; ; ; ; ; ; Krasowska, M.; ; ; ; ; Neese, F.; ; ; ; ; ; The first microsolvation step for furans: New experiments and benchmarking strategies. The Journal of Chemical Physics 2020, 152, 164303.
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Zeitschriftenartikel
Spiller, N.; Chilkuri, V. G.; DeBeer, S.; Neese, F. Sulfur vs. Selenium as Bridging Ligand in Di‐Iron Complexes: A Theoretical Analysis. European Journal of Inorganic Chemistry 2020, 2020, 1525–1538.
Zeitschriftenartikel
Garcia-Ratés, M.; Neese, F. Effect of the Solute Cavity on the Solvation Energy and its Derivatives within the Framework of the Gaussian Charge Scheme. Journal of Computational Chemistry 2020, 41, 922–939.
Zeitschriftenartikel
Maganas, D.; Kowalska, J. K.; Van Stappen, C.; DeBeer, S.; Neese, F. Mechanism of L2,3-edge x-ray magnetic circular dichroism intensity from quantum chemical calculations and experiment—A case study on V(IV)/V(III) complexes. The Journal of Chemical Physics 2020, 152, 114107.
Zeitschriftenartikel
Yepes, D.; Neese, F.; List, B.; Bistoni, G. Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods. Journal of the American Chemical Society 2020, 142, 3613–3625.