Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster Theory

por Dittmer, Anneke, Izsák, Róbert, Neese, Frank, Maganas, Dimitrios
Publicado 2019

Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Clus...

por Ghosh, Soumen, Neese, Frank, Izsák, Róbert, Bistoni, Giovanni
Publicado 2021

Predicting Phosphorescence Rates of Light Organic Molecules Using Time-Dependent Density Functional Theory and the Path Integral Approach to Dynamics

por de Souza, Bernardo, Farias, Giliandro, Neese, Frank, Izsák, Róbert
Publicado 2019

Measuring Electron Correlation: The Impact of Symmetry and Orbital Transformations

por Izsák, Róbert, Ivanov, Aleksei V., Blunt, Nick S., Holzmann, Nicole, Neese, Frank
Publicado 2023

Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster Methods

por Sirohiwal, Abhishek, Berraud-Pache, Romain, Neese, Frank, Izsák, Róbert, Pantazis, Dimitrios A.
Publicado 2020

A New Benchmark Set for Excitation Energy of Charge Transfer States: Systematic Investigation of Coupled Cluster Type Methods

por Kozma, Balázs, Tajti, Attila, Demoulin, Baptiste, Izsák, Róbert, Nooijen, Marcel, Szalay, Péter G.
Publicado 2020

Redesigning donor–acceptor Stenhouse adduct photoswitches through a joint experimental and computational study

por Berraud-Pache, Romain, Santamaría-Aranda, Eduardo, de Souza, Bernardo, Bistoni, Giovanni, Neese, Frank, Sampedro, Diego, Izsák, Róbert
Publicado 2021

Perspective on the Current State-of-the-Art of Quantum Computing for Drug Discovery Applications

por Blunt, Nick S., Camps, Joan, Crawford, Ophelia, Izsák, Róbert, Leontica, Sebastian, Mirani, Arjun, Moylett, Alexandra E., Scivier, Sam A., Sünderhauf, Christoph, Schopf, Patrick, Taylor, Jacob M., Holzmann, Nicole
Publicado 2022