Publikationen von Róbert Izsák

Zeitschriftenartikel (37)

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.
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.
Zeitschriftenartikel
Izsák, R. A local similarity transformed equation of motion approach for calculating excited states. International Journal of Quantum Chemistry 2021, 121.
2020
Zeitschriftenartikel
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.
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 2020, 118.
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 2020, 16, 4213–4225.
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 2020, 10.
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 2020, 16, 564–575.
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 2019, 10, 4822–4828.
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 2019, 58, 9303–9315.
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 2019, 150.
Zeitschriftenartikel
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.
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 2019, 150.
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 2019, 15, 2265–2277.
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 2019, 15, 1896–1904.
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 2018, 39, 2439–2451.
Zeitschriftenartikel
Sen, A.; de Souza, B.; Huntington, L. M. J.; Krupička, M.; Neese, F.; Izsák, R. An efficient pair natural orbital based configuration interaction scheme for the calculation of open-shell ionization potentials. The Journal of Chemical Physics 2018, 149.
Zeitschriftenartikel
Dutta, A. K.; Saitow, M.; Riplinger, C.; Neese, F.; Izsák, R. A near-linear scaling equation of motion coupled cluster method for ionized states. The Journal of Chemical Physics 2018, 148.
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