Publikationen von Frank Neese

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.

Lang, L.; Ravera, E.; Parigi, G.; Luchinat, C.; Neese, F. Solution of a Puzzle: High-Level Quantum-Chemical Treatment of Pseudocontact Chemical Shifts Confirms Classic Semiempirical Theory. The Journal of Physical Chemistry Letters 2020, 11, 8735–8744.

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.

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.

Auer, A. A.; Tran, V. A.; Sharma, B.; Stoychev, G. L.; Marx, D.; 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.

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.

Sanakis, Y.; Krzystek, J.; Maganas, D.; Grigoropoulos, A.; Ferentinos, E.; Kostakis, M. G.; Petroulea, V.; Pissas, M.; Thirunavukkuarasu, K.; Wernsdorfer, W.; Neese, F.; Kyritsis, P. Magnetic Properties and Electronic Structure of the S = 2 Complex [Mn^III{(OPPh₂)₂N}₃] Showing Field-Induced Slow Magnetization Relaxation. Inorganic Chemistry 2020, 59, 13281–13294.

Kumar, A.; Neese, F.; Valeev, E. 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.

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.

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.

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.

Neese, F.; Wennmohs, F.; Becker, U.; Riplinger, C. The ORCA quantum chemistry program package. The Journal of Chemical Physics 2020, 152, 224108.

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.

Lazorski, M. S.; Schapiro, I.; Gaddie, R. S.; Lehnig, A. P.; Atanasov, M.; Neese, F.; Steiner, U. E.; Elliott, C. M. Spin-chemical effects on intramolecular photoinduced charge transfer reactions in bisphenanthroline copper(I)-viologen dyad assemblies. Chemical Science 2020, 11, 5511–5525.

Gottschalk, H. C.; Poblotzki, A.; Fatima, M.; Obenchain, D. A.; Pérez, C.; 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.; Krasowska, M.; Kröger, L. C.; Leonhard, K.; Mogren Al-Mogren, M.; Mouhib, H.; Neese, F.; Pereira, M. N.; Prakash, M.; Ulusoy, I. S.; Mata, R. A.; Suhm, M. A.; Schnell, M. The first microsolvation step for furans: New experiments and benchmarking strategies. The Journal of Chemical Physics 2020, 152, 164303.

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.

Flöser, B. M.; Guo, Y.; Riplinger, C.; Tuczek, F.; Neese, F. Detailed Pair Natural Orbital-Based Coupled Cluster Studies of Spin Crossover Energetics. Journal of Chemical Theory and Computation 2020, 16, 2224–2235.

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.

Maganas, D.; Kowalska, J. K.; Van Stappen, C.; DeBeer, S.; Neese, F. Mechanism of L_2,3-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.

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.