Publications

Chang, H.-C.; Lin, Y.-H.; Werlé, C.; Neese, F.; Lee, W.-Z.; Bill, E.; Ye, S. Conversion of a Fleeting Open‐Shell Iron Nitride into an Iron Nitrosyl. Angewandte Chemie, International Edition 2019, 58, 17589–17593.

Altun, A.; Neese, F.; Bistoni, G. HFLD: A Non-Empirical London Dispersion Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems. Journal of Chemical Theory and Computation 2019, 15, 5894–5907.

DeRosha, D. E.; Chilkuri, V. G.; Van Stappen, C.; Bill, E.; Mercado, B. Q.; DeBeer, S.; Neese, F.; Holland, P. L. Planar Three-Coordinate Iron Sulfide in a Synthetic [4Fe-3S] Cluster with Biomimetic Reactivity. Nature Chemistry 2019, 11, 1019–1025.

Keilwerth, M.; Hohenberger, J.; Heinemann, F. W.; Sutter, J.; Scheurer, A.; Fang, H.; Bill, E.; Neese, F.; Ye, S.; Meyer, K. A Series of Iron Nitrosyl Complexes {Fe–NO}^6–9 and a Fleeting {Fe–NO}¹⁰ Intermediate en Route to a Metalacyclic Iron Nitrosoalkane. Journal of the American Chemical Society 2019, 141, 17217–17235.

Krewald, V.; Neese, F.; Pantazis, D. A. Implications of Structural Heterogeneity for the Electronic Structure of the Final Oxygen-Evolving Intermediate in Photosystem II. Journal of Inorganic Biochemistry 2019, 199, 110797.

Chrysina, M.; Heyno, E.; Kutin, Y.; Reus, M.; Nilsson, H.; Nowaczyk, M. M.; DeBeer, S.; Neese, F.; Messinger, J.; Lubitz, W.; Cox, N. Five-Coordinate Mn^IV Intermediate in the Activation of Nature’s Water Splitting Cofactor. Proceedings of the National Academy of Sciences of the United States of America 2019, 116, 16841–16846.

Berraud-Pache, R.; Neese, F.; Bistoni, G.; Izsák, R. Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach. The Journal of Physical Chemistry Letters 2019, 10, 4822–4828.

Garcia-Ratés, M.; Neese, F. Efficient Implementation of the Analytical Second Derivatives of Hartree–Fock and Hybrid DFT Energies Within the Framework of the Conductor‐Like Polarizable Continuum Model. Journal of Computational Chemistry 2019, 40, 1816–1828.

Dittmer, A.; Izsák, R.; Neese, F.; Manganas, D. Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory. Inorganic Chemistry 2019, 58, 9303–9315.

Ghafarian Shirazi, R.; Neese, F.; Pantazis, D. A.; Bistoni, G. Physical Nature of Differential Spin-State Stabilization of Carbenes by Hydrogen and Halogen Bonding: A Domain-Based Pair Natural Orbital Coupled Cluster Study. The Journal of Physical Chemistry A 2019, 123, 5081–5090.

Lu, Q.; Neese, F.; Bistoni, G. London Dispersion Effects in the Coordination and Activation of Alkanes in σ-Complexes: a Local Energy Decomposition Study. Physical Chemistry Chemical Physics 2019, 21, 11569–11577.

de Souza, B.; Farias, G.; Neese, F.; Izsák, R. Efficient Simulation of Overtones and Combination Bands in Resonant Raman Spectra. The Journal of Chemical Physics 2019, 150, 214102.

Kollmar, C.; Sivalingam, K.; Helmich-Paris, B.; Angeli, C.; Neese, F. A Perturbation-Based Super-CI Approach for the Orbital Optimization of a CASSCF Wave Function. Journal of Computational Chemistry 2019, 40, 1463–1470.

Salla, C. A. M.; Teixeira dos Santos, J.; Farias, G.; Bortoluzi, A. J.; Curcio, S. F.; Cazati, T.; Izsák, R.; Neese, F.; de Souza, B.; Bechthold, I. H. New Boron(III) Blue Emitters for All-Solution Processed OLEDs: Molecular Design Assisted by Theoretical Modeling. European Journal of Inorganic Chemistry 2019, 2019, 2247–2257.

Dutta, A. K.; Saitow, M.; Demoulin, B. F. F.; Neese, F.; Izsák, R. A Domain-Based Local Pair Natural Orbital Implementation of the Equation of Motion Coupled Cluster Method for Electron Attached States. The Journal of Chemical Physics 2019, 150, 164123.

Pinski, P.; Neese, F. Analytical Gradient for the Domain-Based Local Pair Natural Orbital Second Order Møller-Plesset Perturbation Theory Method (DLPNO-MP2). The Journal of Chemical Physics 2019, 150, 164102.

Kalläne, S. I.; Hahn, A. W.; Weyhermüller, T.; Bill, E.; Neese, F.; DeBeer, S.; van Gastel, M. Spectroscopic and Quantum Chemical Investigation of Benzene-1,2-Dithiolate-Coordinated Diiron Complexes with Relevance to Dinitrogen Activation. Inorganic Chemistry 2019, 58, 5111–5125.

Haldar, S.; Riplinger, C.; Demoulin, B. F. F.; Neese, F.; Izsak, R.; Dutta, A. K. Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application. Journal of Chemical Theory and Computation 2019, 15, 2265–2277.

Lang, L.; Neese, F. Spin-Dependent Properties in the Framework of the Dynamic Correlation Dressed Complete Active Space Method. The Journal of Chemical Physics 2019, 150, 104104.

Maganas, D.; Kowalska, J. K.; Nooijen, M.; DeBeer, S.; Neese, F. Comparison of Multireference Ab Initio Wavefunction Methodologies for X- Ray Absorption Edges: A Case Study on [Fe(II/III)Cl₄]^2-/1- Molecules. The Journal of Chemical Physics 2019, 150, 104106 .