Publications

Helmich-Paris, B.; de Souza, B.; Neese, F.; Izsák, R. An Improved Chain of Spheres for Exchange Algorithm. The Journal of Chemical Physics 2021, 155, 104109.

Lechner, M. H.; Neese, F.; Izsák, R. An Excited State Coupled-Cluster Study on Indigo Dyes. Molecular Physics 2021, e1965235.

Lechner, M. H.; Izsák, R.; Nooijen, M.; Neese, F. A Perturbative Approach to Multireference Equation-of-Motion Coupled Cluster. Molecular Physics 2021, 119, e1939185.

Ghosh, S.; Neese, F.; Izsák, R.; Bistoni, G. Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster Energy. Journal of Chemical Theory and Computation 2021, 17, 3348–3359.

Berraud-Pache, R.; Santamaría-Aranda, E.; de Souza, B.; Bistoni, G.; Neese, F.; Sampedro, D.; Izsák, R. Redesigning Donor–Acceptor Stenhouse Adduct Photoswitches through a Joint Experimental and Computational Study. Chemical Science 2021, 12, 2916–2924.

Altun, A.; Izsák, R.; Bistoni, G. Local Energy Decomposition of Coupled‐Cluster Interaction Energies: Interpretation, Benchmarks, and Comparison with Symmetry‐Adapted Perturbation Theory. International Journal of Quantum Chemistry 2021, 121, e26339.

Izsák, R. A Local Similarity Transformed Equation of Motion Approach for Calculating Excited States. International Journal of Quantum Chemistry 2021, 121, e26327.