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.

Sirohiwal, A.; Berraud-Pache, R.; Neese, F.; Izsák, R.; Pantazis, D. A. Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry B 2020, 124, 8761–8771.

Ghosh, S.; Dutta, A. K.; de Souza, B.; Berraud-Pache, R.; Izsák, R. A New Density for Transition Properties Within the Similarity Transformed Equation of Motion Approach. Molecular Physics 2020, 118, e1818858.

Kozma, B.; Tajti, A.; Demoulin, B.; Izsák, R.; Nooijen, M.; Szalay, P. G. A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods. Journal of Chemical Theory and Computation 2020, 16, 4213–4225.

Izsák, R. Single‐Reference Coupled Cluster Methods for Computing Excitation Energies in Large Molecules: The Efficiency and Accuracy of Approximations. Wiley Interdisciplinary Reviews: Computational Molecular Science 2020, 10, e1445.

Berraud-Pache, R.; Neese, F.; Bistoni, G.; Izsák, R. Unveiling the Photophysical Properties of Boron-Dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method. Journal of Chemical Theory and Computation 2020, 16, 564–575.

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.

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.

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.

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.

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.

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.

Schulz, C. E.; Dutta, A. K.; Izsák, R.; Pantazis, D. A. Systematic High-Accuracy Prediction of Electron Affinities for Biological Quinones. Journal of Computational Chemistry 2018, 39, 2439–2451.