Publikationen

Zeitschriftenartikel (7)

2021
Zeitschriftenartikel
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.
Zeitschriftenartikel
Lechner, M. H.; Neese, F.; Izsák, R. An excited state coupled-cluster study on indigo dyes. Molecular Physics 2021, e1965235.
Zeitschriftenartikel
Lechner, M. H.; Izsák, R.; Nooijen, M.; Neese, F. A perturbative approach to multireference equation-of-motion coupled cluster. Molecular Physics 2021, 119, e1939185.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
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.
Zeitschriftenartikel
Izsák, R. A local similarity transformed equation of motion approach for calculating excited states. International Journal of Quantum Chemistry 2021, 121, e26327.
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