Publications of Róbert Izsák

Journal Article (37)

2021
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
Izsák, R. A Local Similarity Transformed Equation of Motion Approach for Calculating Excited States. International Journal of Quantum Chemistry 2021, 121.
2020
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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.
Journal Article
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
Journal Article
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.
Journal Article
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.
Journal Article
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.
Go to Editor View