Publikationen von Róbert Izsák

Zeitschriftenartikel (39)

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 155 (10), 104109 (2021)
Zeitschriftenartikel
Lechner, M. H.; Neese, F.; Izsák, R.: An excited state coupled-cluster study on indigo dyes. Molecular Physics, e1965235 (2021)
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Lechner, M. H.; Izsák, R.; Nooijen, M.; Neese, F.: A perturbative approach to multireference equation-of-motion coupled cluster. Molecular Physics 119 (21-22), e1939185 (2021)
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 17 (6), S. 3348 - 3359 (2021)
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 12 (8), S. 2916 - 2924 (2021)
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 121 (3), e26339 (2021)
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Izsák, R.: A local similarity transformed equation of motion approach for calculating excited states. International Journal of Quantum Chemistry 121 (3), e26327 (2021)
2020
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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 124 (40), S. 8761 - 8771 (2020)
Zeitschriftenartikel
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 118 (19-20), e1818858 (2020)
Zeitschriftenartikel
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 16 (7), S. 4213 - 4225 (2020)
Zeitschriftenartikel
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 10 (3), e1445 (2020)
Zeitschriftenartikel
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 16 (1), S. 564 - 575 (2020)
2019
Zeitschriftenartikel
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 10 (17), S. 4822 - 4828 (2019)
Zeitschriftenartikel
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 58 (14), S. 9303 - 9315 (2019)
Zeitschriftenartikel
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 150 (21), 214102 (2019)
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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 (17), S. 2247 - 2257 (2019)
Zeitschriftenartikel
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 150 (16), 164123 (2019)
Zeitschriftenartikel
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 15 (4), S. 2265 - 2277 (2019)
Zeitschriftenartikel
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 15 (3), S. 1896 - 1904 (2019)
2018
Zeitschriftenartikel
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 39 (29), S. 2439 - 2451 (2018)
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