Robert Izsák
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| Izsák R, Ivanov AV, Blunt NS, et al. (2023) Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations. Journal of Chemical Theory and Computation |
| Izsák R, Riplinger C, Blunt NS, et al. (2022) Quantum computing in pharma: A multilayer embedding approach for near future applications. Journal of Computational Chemistry |
| Helmich-Paris B, de Souza B, Neese F, et al. (2021) An improved chain of spheres for exchange algorithm. The Journal of Chemical Physics. 155: 104109 |
| Berraud-Pache R, Santamaría-Aranda E, de Souza B, et al. (2021) Redesigning donor-acceptor Stenhouse adduct photoswitches through a joint experimental and computational study. Chemical Science. 12: 2916-2924 |
| Ghosh S, Neese F, Izsák R, et al. (2021) 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 |
| Sirohiwal A, Berraud-Pache R, Neese F, et al. (2020) Accurate Computation of the Absorption Spectrum of Chlorophyll with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry. B |
| Kozma B, Tajti A, Demoulin B, et al. (2020) A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods. Journal of Chemical Theory and Computation. 16: 4213-4225 |
| Berraud-Pache R, Neese F, Bistoni G, et al. (2019) Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method. Journal of Chemical Theory and Computation |
| Berraud-Pache R, Neese F, Bistoni G, et al. (2019) Computational Design of Near-Infrared Fluorescent Organic Dyes Using An Accurate New Wavefunction Approach. The Journal of Physical Chemistry Letters |
| Dittmer A, Izsák R, Neese F, et al. (2019) Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory. Inorganic Chemistry |