Publications

Datta, D.; Saitow, M.; Sandhöfer, B.; Neese, F. ⁵⁷Fe Mössbauer Parameters from Domain Based Local Pair-Natural Orbital Coupled-Cluster Theory. The Journal of Chemical Physics 2020, 153, 204101.

Chakarawet, K.; Atanasov, M.; Marbey, J.; Bunting, P. C.; Neese, F.; Hill, S.; Long, J. R. Strong Electronic and Magnetic Coupling in M₄ (M = Ni, Cu) Clusters Via Direct Orbital Interactions between Low-Coordinate Metal Centers. Journal of the American Chemical Society 2020, 142, 19161–19169.

Dittmer, A.; Stoychev, G. L.; Maganas, D.; Auer, A. A.; Neese, F. Computation of NMR Shielding Constants for Solids Using an Embedded Cluster Approach with DFT, Double-Hybrid DFT, and MP2. Journal of Chemical Theory and Computation 2020, 16, 6950–6967.

Ghafarian Shirazi, R.; Pantazis, D. A.; Neese, F. Performance of Density Functional Theory and Orbital-Optimised Second-Order Perturbation Theory Methods for Geometries and Singlet–Triplet State Splittings of Aryl-Carbenes. Molecular Physics 2020, 118, e1764644.

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.