Publikationen von Róbert Izsák
Alle Typen
Zeitschriftenartikel (39)
2021
Zeitschriftenartikel
155 (10), 104109 (2021)
An improved chain of spheres for exchange algorithm. The Journal of Chemical Physics
Zeitschriftenartikel
An excited state coupled-cluster study on indigo dyes. Molecular Physics, e1965235 (2021)
Zeitschriftenartikel
119 (21-22), e1939185 (2021)
A perturbative approach to multireference equation-of-motion coupled cluster. Molecular Physics
Zeitschriftenartikel
17 (6), S. 3348 - 3359 (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
Zeitschriftenartikel
12 (8), S. 2916 - 2924 (2021)
Redesigning donor–acceptor Stenhouse adduct photoswitches through a joint experimental and computational study. Chemical Science
Zeitschriftenartikel
121 (3), e26339 (2021)
Local energy decomposition of coupled‐cluster interaction energies: Interpretation, benchmarks, and comparison with symmetry‐adapted perturbation theory. International Journal of Quantum Chemistry
Zeitschriftenartikel
121 (3), e26327 (2021)
A local similarity transformed equation of motion approach for calculating excited states. International Journal of Quantum Chemistry 2020
Zeitschriftenartikel
124 (40), S. 8761 - 8771 (2020)
Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods. The Journal of Physical Chemistry B
Zeitschriftenartikel
118 (19-20), e1818858 (2020)
A new density for transition properties within the similarity transformed equation of motion approach. Molecular Physics
Zeitschriftenartikel
16 (7), S. 4213 - 4225 (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
Zeitschriftenartikel
10 (3), e1445 (2020)
Single‐reference coupled cluster methods for computing excitation energies in large molecules: The efficiency and accuracy of approximations. Wiley Interdisciplinary Reviews: Computational Molecular Science
Zeitschriftenartikel
16 (1), S. 564 - 575 (2020)
Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster Method. Journal of Chemical Theory and Computation 2019
Zeitschriftenartikel
10 (17), S. 4822 - 4828 (2019)
Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function Approach. The Journal of Physical Chemistry Letters
Zeitschriftenartikel
58 (14), S. 9303 - 9315 (2019)
Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory. Inorganic Chemistry
Zeitschriftenartikel
150 (21), 214102 (2019)
Efficient simulation of overtones and combination bands in resonant Raman spectra. The Journal of Chemical Physics
Zeitschriftenartikel
2019 (17), S. 2247 - 2257 (2019)
New Boron(III) Blue Emitters for All-Solution Processed OLEDs: Molecular Design Assisted by Theoretical Modeling. European Journal of Inorganic Chemistry
Zeitschriftenartikel
150 (16), 164123 (2019)
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
Zeitschriftenartikel
15 (4), S. 2265 - 2277 (2019)
Multilayer Approach to the IP-EOM-DLPNO-CCSD Method: Theory, Implementation, and Application. Journal of Chemical Theory and Computation
Zeitschriftenartikel
15 (3), S. 1896 - 1904 (2019)
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 2018
Zeitschriftenartikel
39 (29), S. 2439 - 2451 (2018)
Systematic High-Accuracy Prediction of Electron Affinities for Biological Quinones. Journal of Computational Chemistry