Altun, A.; Saitow, M.; Neese, F.; Bistoni, G. Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster Framework. Journal of Chemical Theory and Computation 2019, 15, 1616–1632.

de Souza, B.; Farias, G.; Neese, F.; Izsák, R. Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics. Journal of Chemical Theory and Computation 2019, 15, 1896–1904.

Lang, J.; Brabec, J.; Saitow, M.; Pittner, J.; Neese, F.; Demel, O. Perturbative triples correction to domain-based local pair natural orbital variants of Mukherjee's state specific coupled cluster method. Physical Chemistry Chemical Physics 2019, 21, 5022–5038.

Thomsen, M. K.; Nyvang, A.; Walsh, J. P. S.; Bunting , P. C.; Long, J. R.; Neese, F.; Atanasov, M.; Genoni, A.; Overgaard, J. Insights into Single-Molecule-Magnet Behavior from the Experimental Electron Density of Linear Two-Coordinate Iron Complexes. Inorganic Chemistry 2019, 58, 3211–3218.

Stavretis, S. E.; Cheng, Y.; Daemen, L. L.; Brown, C. M.; Moseley, D. H.; Bill, E.; Atanasov, M.; Ramirez-Cuesta, A. J.; Neese, F.; Xue, Z.-L. Probing Magnetic Excitations in Co^II Single-Molecule Magnets by Inelastic Neutron Scattering. European Journal of Inorganic Chemistry 2019, 2019, 1119–1127.

Neese, F.; Atanasov, M.; Bistoni, G.; Maganas, D.; Ye, S. Chemistry and Quantum Mechanics in 2019: Give Us Insight and Numbers. Journal of the American Chemical Society 2019, 141, 2814–2824.

Sirohiwal, A.; Neese, F.; Pantazis, D. A. Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer. Journal of the American Chemical Society 2019, 141, 3217–3231.

Chang, H.-C.; Mondal, B.; Fang, H.; Neese, F.; Bill, E.; Ye, S. Electron Paramagnetic Resonance Signature of Tetragonal Low Spin Iron(V)-Nitrido and -Oxo Complexes Derived from the Electronic Structure Analysis of Heme and Non-Heme Archetypes. Journal of the American Chemical Society 2019, 141, 2421–2434.

Roy, L.; Al-Afyouni, M. H.; DeRosha, D. E.; Mondal, B.; DiMucci, I. M.; Lancaster, K. M.; Shearer, J.; Bill, E.; Brennessel, W. W.; Neese, F.; Ye, S.; Holland, P. L. Reduction of CO₂ by a masked two-coordinate cobalt(I) complex and characterization of a proposed oxodicobalt(II) intermediate. Chemical Science 2019, 10, 918–929.

Altun, A.; Neese, F.; Bistoni, G. Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition Study. Journal of Chemical Theory and Computation 2019, 15, 215–228.

Saitow, M.; Dutta, A. K.; Neese, F. Accurate Ionization Potentials, Electron Affinities and Electronegativities of Single-Walled Carbon Nanotubes by State-of-the-Art Local Coupled-Cluster Theory. Bulletin of the Chemical Society of Japan 2019, 92, 170–174.